Title: | /GSH GSH-H_cc_000_OptFreq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/303505 |
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 | 1.444045 |
N1 | C7 | 1.367129 |
N1 | H2 | 1.009991 |
C3 | C5 | 1.522183 |
C3 | H4 | 1.092040 |
C3 | H18 | 1.086106 |
C5 | O16 | 1.320969 |
C5 | O6 | 1.212036 |
C7 | C8 | 1.539156 |
C7 | O9 | 1.222816 |
C8 | C12 | 1.528026 |
C8 | N10 | 1.458422 |
C8 | H11 | 1.088166 |
N10 | C21 | 1.369237 |
N10 | H13 | 1.009154 |
C12 | S19 | 1.804556 |
C12 | H14 | 1.090889 |
C12 | H15 | 1.088823 |
O16 | H17 | 0.968805 |
S19 | H20 | 1.338025 |
C21 | C23 | 1.521393 |
C21 | O22 | 1.216452 |
C23 | C26 | 1.527780 |
C23 | H24 | 1.093840 |
C23 | H25 | 1.088151 |
C26 | C29 | 1.529041 |
C26 | H27 | 1.093139 |
C26 | H28 | 1.088807 |
C29 | C34 | 1.523087 |
C29 | N31 | 1.502412 |
C29 | H30 | 1.089618 |
N31 | H38 | 1.030046 |
N31 | H33 | 1.029971 |
N31 | H32 | 1.024496 |
C34 | O36 | 1.323043 |
C34 | O35 | 1.205471 |
O36 | H37 | 0.968320 |
Value | Units | |
---|---|---|
Total Energy | -1406.23425070 | Eh |
Nuclear Repulsion | 1929.20376363 | Eh |
Electronic Energy | -3335.43801434 | Eh |
One Electron Energy | -5740.73190935 | Eh |
Two Electron Energy | 2405.29389502 | Eh |
Potential Energy | -2806.89565115 | Eh |
Kinetic Energy | 1400.66140045 | Eh |
Virial Ratio | 2.00397873 | |
Dispersion correction | -0.084789472 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -0.24717 | 1.07344 | 0.82627 |
y | -0.83090 | 1.48899 | 0.65809 |
z | 2.06297 | -2.95950 | -0.89653 |
μ [Debye] | 3.52163 |
Total Energy | -1406.2342507 | Eh |
Nuclear Repulsion | 1929.20376363 | Eh |
Zero point vibrational energy | 0.311396 | Eh |
Dispersion correction | -0.084789472 | Eh |