Esterifikasi Asam Karboksilat

Ester merupakan kelompok senyawa organik yang memiliki rumus umum RCOOR1.
Ester termasuk turunan asam karboksilat yang gugus –OH dalam rumus RCOOH diganti oleh
gugus –OR1.

C2H5COOH + C2H5OH ↔ C5H10O2 + H2O

Asam Propanoat (asam etanoat) + etanol (etil alkohol) ↔

INTERNAL COORDINATES
No. Atom Bond Bond Angle Angle (0) 2nd 2nd 2nd Angle
Atom Length Atom Angle Angle (0) Type
(A) Atom
1. C(8)
2. C(5) C(8) 1.509
3. C(1) C(5) 1.523 C(8) 109.462
4. H(6) C(5) 1.113 C(1) 109.500 C(8) 109.462 Pro-S
5. H(7) C(5) 1.113 C(1) 109.442 C(8) 109.520 Pro-R
6. O(10) C(8) 1.338 C(5) 120.000 C(1) 0.000 Dihedral
7. O(9) C(8) 1.208 C(5) 120.000 O(10) 120.000 Pro-S
8. H(2) C(1) 1.113 C(5) 109.462 C(8) -60.000 Dihedral
9. H(3) C(1) 1.113 C(5) 109.462 H(2) 109.500 Pro-R
10. H(4) C(1) 1.113 C(5) 109.520 H(2) 109.442 Pro-S
11. H(11) O(10) 0.972 C(8) 106.100 C(5) -180.000 Dihedral
12. H(31) O(9) 13.977 C(8) 39.381 C(5) -15.335 Dihedral
13. C(30) H(31) 1.113 C(8) 122.252 C(5) -95.160 Dihedral
14. O(28) C(30) 1.402 H(31) 109.500 C(8) -155.480 Dihedral
15. C(33) C(30) 1.523 O(28) 109.462 H(31) 109.462 Pro-R
16. H(32) C(30) 1.113 O(28) 109.442 C(33) 109.520 Pro-R
17. C(27) O(28) 1.338 C(30) 109.899 C(33) -180.000 Dihedral
18. C(24) C(27) 1.509 O(28) 119.999 C(30) -179.999 Dihedral
19. O(29) C(27) 1.208 C(24) 119.997 O(28) 120.004 Pro-R
20. C(20) C(24) 1.523 C(27) 109.462 O(28) 179.999 Dihedral
21. H(25) C(24) 1.113 C(20) 109.501 C(27) 109.461 Pro-S
22. H(26) C(24) 1.113 C(20) 109.444 C(27) 109.515 Pro-R
23. H(21) C(20) 1.113 C(24) 109.462 C(27) -60.001 Dihedral
24. H(22) C(20) 1.113 C(24) 109.461 H(21) 109.501 Pro-R
25. H(23) C(20) 1.113 C(24) 109.520 H(21) 109.442 Pro-S
26. H(34) C(33) 1.113 C(30) 109.500 O(28) -0.000 Dihedral
27. H(35) C(33) 1.113 C(30) 109.442 H(34) 109.442 Pro-S
28. H(36) C(33) 1.113 C(30) 109.462 H(34) 109.462 Pro-R
30. O(19) C(20) 11.468 C(24) 67.638 C(27) 16.263 Dihedral
31. C(16) O(19) 1.402 C(8) 129.397 C(5) 131.121 Dihedral
32. C(12) C(16) 1.523 O(19) 109.462 C(8) 108.331 Dihedral
33. H(17) C(16) 1.113 C(12) 109.500 O(19) 109.462 Pro-S
34. H(18) C(16) 1.113 C(12) 109.442 O(19) 109.520 Pro-R
35. H(13) C(12) 1.113 C(16) 109.462 O(19) -120.000 Dihedral
36. H(14) C(12) 1.113 C(16) 109.462 H(13) 109.500 Pro-R
37. H(15) C(12) 1.113 C(16) 109.520 H(13) 109.442 Pro-S
38. H(40) O(19) 0.942 C(16) 106.900 C(12) 180.000 Dihedral
39. O(37) C(12) 13.369 C(16) 116.974 O(19) 136.032 Dihedral
40. H(38) O(37) 0.942 C(8) 176.154 C(5) 109.219 Dihedral

CARTESIAN TABLE
No. Atom X (A) Y (A) Z (A)
1. C(1) -2.535 -0.284 0.296
2. H(2) -2.535 -1.397 0.296
3. H(3) -1.486 0.088 0.296
4. H(4) -3.059 0.086 -0.613
5. C(5) -3.253 0.223 1.540
6. H(6) -2.729 -0.147 2.449
7. H(7) -3.252 1.336 1.540
8. C(8) -4.676 -0.280 1.540
9. O(9) -5.420 0.012 2.446
10. O(10) -5.113 -1.049 0.536
11. H(11) -6.042 -1.254 0.738
12. C(12) 3.249 -0.264 0.296
13. H(13) 3.249 -1.377 0.296
14. H(14) 4.298 0.108 0.296
15. H(15) 2.725 0.107 -0.613
16. C(16) 2.531 0.244 1.540
17. H(17) 2.181 -0.622 2.146
18. H(18) 3.231 0.861 2.146
19. O(19) 1.430 1.023 1.158
20. C(20) 12.828 0.102 0.296
21. H(21) 12.828 1.215 0.296
22. H(22) 13.877 -0.270 0.296
23. H(23) 12.304 -0.269 1.206
24. C(24) 12.110 -0.406 -0.947
25. H(25) 12.634 -0.035 -1.856
26. H(26) 12.111 -1.519 -0.947
27. C(27) 10.687 0.098 -0.947
28. O(28) 9.863 -0.225 -1.950
30. O(29) 10.292 0.792 -0.041
31. C(30) 8.603 0.351 -1.737
32. H(31) 8.180 -0.026 -0.779
33. H(32) 8.705 1.458 -1.687
34. C(33) 7.674 -0.023 -2.884
35. H(34) 8.221 -0.662 -3.613
36. H(35) 6.798 -0.582 -2.485
37. H(36) 7.323 0.903 -3.394
38. O(37) 16.600 0.427 0.296
39. H(38) 17.542 0.427 0.296
40. H(39) 16.377 -0.488 0.296