Title: | /sp/cys_sh_oh cys-sh-oh |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/101903 |
Program: | Orca 3.0.3 - RELEASE |
Author: | Dias da Silva, Gabriela |
Formula: | C5H13NO3SeS |
Calculation type: | Single point |
Method: | DFT ( B3LYP/G ) |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
C1 | C3 | 1.530824 |
C1 | N17 | 1.465953 |
C1 | H4 | 1.097850 |
C1 | C2 | 1.524664 |
C2 | O20 | 1.208987 |
C2 | O21 | 1.341951 |
C3 | H5 | 1.094525 |
C3 | H6 | 1.090238 |
C3 | S16 | 1.832611 |
Se7 | C12 | 1.961175 |
Se7 | O23 | 2.022579 |
Se7 | S16 | 2.474837 |
Se7 | C8 | 1.962590 |
C8 | H11 | 1.085528 |
C8 | H10 | 1.086612 |
C8 | H9 | 1.087711 |
C12 | H14 | 1.085370 |
C12 | H15 | 1.087071 |
C12 | H13 | 1.087275 |
N17 | H19 | 1.015024 |
N17 | H18 | 1.015286 |
O21 | H22 | 0.969797 |
O23 | H24 | 0.965951 |
Parameters: |
|
Epsilon | 78.3550 |
Refractive Index | 1.0000 |
Radii (Å): |
|
C | 1.7000 |
H | 1.2000 |
Se | 1.9000 |
S | 1.8000 |
N | 1.5500 |
O | 1.5200 |
Value | Units | |
---|---|---|
Total Energy | -3278.40683318 | Eh |
Nuclear Repulsion | 1180.15286507 | Eh |
Electronic Energy | -4458.55969826 | Eh |
One Electron Energy | -6898.42626050 | Eh |
Two Electron Energy | 2439.86656224 | Eh |
Potential Energy | -6569.95285974 | Eh |
Kinetic Energy | 3291.54602655 | Eh |
Virial Ratio | 1.99600820 |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | 1.60438 | -2.62051 | -1.01613 |
y | -12.49291 | 12.54365 | 0.05075 |
z | -6.37481 | 6.81257 | 0.43776 |
μ [Debye] | 2.81525 |
Total Energy | -3278.40683318 | Eh |
Dispersion correction | -0.04827261 | Eh |
Final Single Point Energy | -3278.45510579 | Eh |
Nuclear Repulsion | 1180.15286507 | Eh |