GENERAL INFO
| Title: | Chlorantraniliprole_CONF66_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348127 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C18H14BrCl2N5O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.858453 |
| Cl2 | C19 | 1.730921 |
| Cl3 | C24 | 1.717833 |
| O4 | C15 | 1.215767 |
| O5 | C21 | 1.223120 |
| N6 | C15 | 1.348556 |
| N6 | H29 | 1.010692 |
| N6 | C11 | 1.405775 |
| N7 | C22 | 1.412701 |
| N7 | N8 | 1.330611 |
| N7 | C14 | 1.356079 |
| N8 | C23 | 1.309515 |
| N9 | H36 | 1.007552 |
| N9 | C28 | 1.442852 |
| N9 | C21 | 1.337092 |
| N10 | C26 | 1.323843 |
| N10 | C22 | 1.314134 |
| C11 | C13 | 1.396194 |
| C11 | C12 | 1.400691 |
| C12 | C18 | 1.498583 |
| C12 | C16 | 1.388391 |
| C13 | C21 | 1.499446 |
| C13 | C17 | 1.390896 |
| C14 | C15 | 1.482818 |
| C14 | C20 | 1.372130 |
| C16 | H30 | 1.082253 |
| C16 | C19 | 1.383304 |
| C17 | C19 | 1.381816 |
| C17 | H31 | 1.082065 |
| C18 | H32 | 1.091559 |
| C18 | H33 | 1.092716 |
| C18 | H34 | 1.088277 |
| C20 | H35 | 1.077724 |
| C20 | C23 | 1.403339 |
| C22 | C24 | 1.390160 |
| C24 | C25 | 1.385687 |
| C25 | H37 | 1.081632 |
| C25 | C27 | 1.383893 |
| C26 | H38 | 1.082673 |
| C26 | C27 | 1.385530 |
| C27 | H39 | 1.080944 |
| C28 | H41 | 1.086863 |
| C28 | H42 | 1.092206 |
| C28 | H40 | 1.089189 |
Solvation input
| CPCM Dielectric | -0.04873634Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4613.33250243 | Eh |
| Nuclear Repulsion | 3399.88214919 | Eh |
| Electronic Energy | -8013.21465162 | Eh |
| One Electron Energy | -13145.41246083 | Eh |
| Two Electron Energy | 5132.19780922 | Eh |
| Potential Energy | -9217.12687483 | Eh |
| Kinetic Energy | 4603.79437241 | Eh |
| Virial Ratio | 2.00207180 | |
| Dispersion correction | -0.026004693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 58.73519 | -57.55408 | 1.18111 |
| y | 27.70389 | -27.79375 | -0.08986 |
| z | 17.52467 | -16.58983 | 0.93483 |
| μ [Debye] | 3.83552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33250243 | Eh |
| Final Single Point Energy | -4613.35850712 | |
| CPCM Dielectric | -0.04873634 | Eh |
| Nuclear Repulsion | 3399.88214919 | Eh |
| Dispersion correction | -0.026004693 | Eh |
Report data
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