Title: | triclopyr_CONF1_gas |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/244348 |
Program: | Orca 4.2.1 - RELEASE |
Author: | Pulgar Rubio, Antonio |
Formula: | C7H4Cl3NO3 |
Calculation type: | Single point |
Method: |
Multiplicity | 1 |
Charge | 0 |
Atom1 | Atom2 | Distance |
---|---|---|
Cl1 | C9 | 1.711964 |
Cl2 | C12 | 1.712418 |
Cl3 | C13 | 1.715458 |
O4 | C10 | 1.402820 |
O4 | C8 | 1.328661 |
O5 | C14 | 1.332844 |
O5 | H18 | 0.966449 |
O6 | C14 | 1.194127 |
N7 | C13 | 1.313166 |
N7 | C8 | 1.309729 |
C8 | C9 | 1.399783 |
C9 | C11 | 1.376178 |
C10 | C14 | 1.515172 |
C10 | H15 | 1.092941 |
C10 | H16 | 1.091580 |
C11 | C12 | 1.390348 |
C11 | H17 | 1.081066 |
C12 | C13 | 1.385820 |
Value | Units | |
---|---|---|
Total Energy | -1930.27714174 | Eh |
Nuclear Repulsion | 1213.18951790 | Eh |
Electronic Energy | -3143.46665964 | Eh |
One Electron Energy | -5069.65419502 | Eh |
Two Electron Energy | 1926.18753538 | Eh |
Potential Energy | -3856.50305769 | Eh |
Kinetic Energy | 1926.22591595 | Eh |
Virial Ratio | 2.00210319 | |
Dispersion correction | -0.007943977 | Eh |
0 |
NUC | ELEC | TOTAL | |
---|---|---|---|
x | -13.74029 | 13.14396 | -0.59633 |
y | 2.53273 | -2.37471 | 0.15802 |
z | -1.05232 | 0.63464 | -0.41768 |
μ [Debye] | 1.89367 |
Total Energy | -1930.27714174 | Eh |
Nuclear Repulsion | 1213.1895179 | Eh |
Dispersion correction | -0.007943977 | Eh |