Title: | /GSH GSH-H_tt_362_OptFreq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302133 |
Program: | Orca 5.0.2 - RELEASE |
Author: | Haack, Alexander |
Formula: | C10H18N3O6S |
Calculation type: | Geometry optimization Minimum |
Method: | ( Grid 0.1 ) |
Multiplicity | 1 |
Charge | 1 |
Atom1 | Atom2 | Distance |
---|---|---|
N1 | C3 | 1.443927 |
N1 | C7 | 1.345063 |
N1 | H2 | 1.008269 |
C3 | C5 | 1.510682 |
C3 | H4 | 1.093287 |
C3 | H18 | 1.091994 |
C5 | O16 | 1.336196 |
C5 | O6 | 1.204218 |
C7 | C8 | 1.545319 |
C7 | O9 | 1.215625 |
C8 | C12 | 1.534737 |
C8 | N10 | 1.454139 |
C8 | H11 | 1.093568 |
N10 | C21 | 1.349675 |
N10 | H13 | 1.004470 |
C12 | S19 | 1.827650 |
C12 | H14 | 1.090031 |
C12 | H15 | 1.088627 |
O16 | H17 | 0.966527 |
S19 | H20 | 1.339655 |
C21 | C23 | 1.526253 |
C21 | O22 | 1.217368 |
C23 | C26 | 1.532782 |
C23 | H24 | 1.094559 |
C23 | H25 | 1.092537 |
C26 | C29 | 1.534194 |
C26 | H28 | 1.093454 |
C26 | H27 | 1.090477 |
C29 | C34 | 1.531465 |
C29 | N31 | 1.510790 |
C29 | H30 | 1.088505 |
N31 | H32 | 1.038984 |
N31 | H38 | 1.019092 |
N31 | H33 | 1.018385 |
C34 | O36 | 1.299167 |
C34 | O35 | 1.214197 |
O36 | H37 | 0.994073 |
Value | Units | |
---|---|---|
Total Energy | -1406.22045581 | Eh |
Nuclear Repulsion | 1894.98704523 | Eh |
Electronic Energy | -3301.20750104 | Eh |
One Electron Energy | -5675.96580130 | Eh |
Two Electron Energy | 2374.75830026 | Eh |
Potential Energy | -2806.86709472 | Eh |
Kinetic Energy | 1400.64663892 | Eh |
Virial Ratio | 2.00397946 | |
Dispersion correction | -0.082322999 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 2.70968 | -1.25170 | 1.45799 |
y | -14.77858 | 9.62046 | -5.15812 |
z | 5.98716 | -2.24056 | 3.74660 |
μ [Debye] | 16.62285 |
Total Energy | -1406.22045581 | Eh |
Nuclear Repulsion | 1894.98704523 | Eh |
Zero point vibrational energy | 0.30998379 | Eh |
Dispersion correction | -0.082322999 | Eh |