GENERAL INFO
| Title: | aminocyclopyrachlor_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/377960 |
| 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 | 1.719415 |
| O2 | H22 | 0.966406 |
| O2 | C14 | 1.326367 |
| O3 | C14 | 1.198730 |
| N4 | C10 | 1.321700 |
| N4 | C11 | 1.330648 |
| N5 | C10 | 1.327227 |
| N5 | C12 | 1.323340 |
| N6 | H21 | 1.003040 |
| N6 | C12 | 1.341119 |
| N6 | H20 | 1.002054 |
| C7 | H15 | 1.081719 |
| C7 | C10 | 1.473561 |
| C7 | C9 | 1.506264 |
| C7 | C8 | 1.506375 |
| C8 | H17 | 1.081629 |
| C8 | C9 | 1.484483 |
| C8 | H16 | 1.081759 |
| C9 | H19 | 1.081749 |
| C9 | H18 | 1.081614 |
| C11 | C13 | 1.378620 |
| C11 | C14 | 1.501362 |
| C12 | C13 | 1.416080 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1084.64887477 | Eh |
| Nuclear Repulsion | 984.74399454 | Eh |
| Electronic Energy | -2069.39286931 | Eh |
| One Electron Energy | -3441.08963573 | Eh |
| Two Electron Energy | 1371.69676642 | Eh |
| Potential Energy | -2166.16618407 | Eh |
| Kinetic Energy | 1081.51730931 | Eh |
| Virial Ratio | 2.00289553 | |
| Dispersion correction | -0.007651129 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.51605 | -19.14875 | 0.36730 |
| y | -4.46361 | 3.59762 | -0.86599 |
| z | -0.02123 | -0.21309 | -0.23432 |
| μ [Debye] | 2.46404 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1084.64887477 | Eh |
| Final Single Point Energy | -1084.6565259 | |
| Nuclear Repulsion | 984.74399454 | Eh |
| Dispersion correction | -0.007651129 | Eh |
Report data
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