Title: | /GSH GSH-H_tt_186_OptFreq |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/302296 |
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 | 1.451369 |
N1 | C7 | 1.339586 |
N1 | H2 | 1.007085 |
C3 | C5 | 1.521089 |
C3 | H4 | 1.090358 |
C3 | H18 | 1.089209 |
C5 | O16 | 1.363990 |
C5 | O6 | 1.193415 |
C7 | C8 | 1.540501 |
C7 | O9 | 1.223390 |
C8 | C12 | 1.527203 |
C8 | N10 | 1.464234 |
C8 | H11 | 1.093531 |
N10 | C21 | 1.339411 |
N10 | H13 | 1.005449 |
C12 | S19 | 1.820245 |
C12 | H14 | 1.090650 |
C12 | H15 | 1.089280 |
O16 | H17 | 0.967738 |
S19 | H20 | 1.338728 |
C21 | C23 | 1.511775 |
C21 | O22 | 1.236626 |
C23 | C26 | 1.544615 |
C23 | H24 | 1.092695 |
C23 | H25 | 1.090162 |
C26 | C29 | 1.548144 |
C26 | H28 | 1.090231 |
C26 | H27 | 1.089699 |
C29 | C34 | 1.533454 |
C29 | N31 | 1.494227 |
C29 | H30 | 1.091772 |
N31 | H32 | 1.076637 |
N31 | H38 | 1.021555 |
N31 | H33 | 1.015686 |
C34 | O36 | 1.313546 |
C34 | O35 | 1.206347 |
O36 | H37 | 0.977936 |
Value | Units | |
---|---|---|
Total Energy | -1406.23642455 | Eh |
Nuclear Repulsion | 1987.15670884 | Eh |
Electronic Energy | -3393.39313339 | Eh |
One Electron Energy | -5859.13107622 | Eh |
Two Electron Energy | 2465.73794283 | Eh |
Potential Energy | -2806.89911035 | Eh |
Kinetic Energy | 1400.66268581 | Eh |
Virial Ratio | 2.00397936 | |
Dispersion correction | -0.084960634 | Eh |
1 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 3.86448 | -1.76463 | 2.09985 |
y | -7.34426 | 5.28806 | -2.05620 |
z | 6.95148 | -5.31667 | 1.63480 |
μ [Debye] | 8.54812 |
Total Energy | -1406.23642455 | Eh |
Nuclear Repulsion | 1987.15670884 | Eh |
Zero point vibrational energy | 0.31163634 | Eh |
Dispersion correction | -0.084960634 | Eh |