GENERAL INFO
| Title: | aminocyclopyrachlor_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/377959 |
| Program: | Orca 4.2.1 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C8H8ClN3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C13 | 1.724153 |
| O2 | H22 | 0.967368 |
| O2 | C14 | 1.329101 |
| O3 | C14 | 1.194422 |
| N4 | C10 | 1.327111 |
| N4 | C11 | 1.324342 |
| N5 | C10 | 1.325044 |
| N5 | C12 | 1.328203 |
| N6 | C12 | 1.340969 |
| N6 | H21 | 1.003290 |
| N6 | H20 | 1.002095 |
| C7 | C8 | 1.507417 |
| C7 | H15 | 1.081869 |
| C7 | C10 | 1.472773 |
| C7 | C9 | 1.507220 |
| C8 | H17 | 1.081590 |
| C8 | C9 | 1.483367 |
| C8 | H16 | 1.081799 |
| C9 | H18 | 1.081477 |
| C9 | H19 | 1.081826 |
| C11 | C14 | 1.502301 |
| C11 | C13 | 1.375783 |
| C12 | C13 | 1.408874 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1084.64919203 | Eh |
| Nuclear Repulsion | 987.53770880 | Eh |
| Electronic Energy | -2072.18690083 | Eh |
| One Electron Energy | -3446.48413657 | Eh |
| Two Electron Energy | 1374.29723574 | Eh |
| Potential Energy | -2166.16444163 | Eh |
| Kinetic Energy | 1081.51524959 | Eh |
| Virial Ratio | 2.00289773 | |
| Dispersion correction | -0.007958318 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.50758 | -18.02004 | -0.51246 |
| y | -2.14572 | 1.10504 | -1.04068 |
| z | -0.48974 | -0.01990 | -0.50965 |
| μ [Debye] | 3.22053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1084.64919203 | Eh |
| Final Single Point Energy | -1084.65715035 | |
| Nuclear Repulsion | 987.5377088 | Eh |
| Dispersion correction | -0.007958318 | Eh |
Report data
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