GENERAL INFO
| Title: | Chlorantraniliprole_CONF47_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348135 |
| 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 | 1.858002 |
| Cl2 | C19 | 1.730967 |
| Cl3 | C24 | 1.716745 |
| O4 | C15 | 1.218464 |
| O5 | C21 | 1.222090 |
| N6 | H29 | 1.010034 |
| N6 | C15 | 1.347391 |
| N6 | C11 | 1.407642 |
| N7 | C14 | 1.356280 |
| N7 | N8 | 1.326988 |
| N7 | C22 | 1.419842 |
| N8 | C23 | 1.311889 |
| N9 | C21 | 1.338061 |
| N9 | H36 | 1.007911 |
| N9 | C28 | 1.442127 |
| N10 | C22 | 1.312238 |
| N10 | C26 | 1.325728 |
| C11 | C12 | 1.398318 |
| C11 | C13 | 1.394758 |
| C12 | C16 | 1.389435 |
| C12 | C18 | 1.498226 |
| C13 | C17 | 1.389758 |
| C13 | C21 | 1.499731 |
| C14 | C15 | 1.478340 |
| C14 | C20 | 1.375813 |
| C16 | C19 | 1.383327 |
| C16 | H30 | 1.082252 |
| C17 | H31 | 1.081943 |
| C17 | C19 | 1.382857 |
| C18 | H32 | 1.088420 |
| C18 | H34 | 1.091397 |
| C18 | H33 | 1.092551 |
| C20 | C23 | 1.398752 |
| C20 | H35 | 1.078013 |
| C22 | C24 | 1.388632 |
| C24 | C25 | 1.384079 |
| C25 | H37 | 1.081620 |
| C25 | C27 | 1.384401 |
| C26 | C27 | 1.385657 |
| C26 | H38 | 1.082742 |
| C27 | H39 | 1.081032 |
| C28 | H42 | 1.092590 |
| C28 | H40 | 1.087302 |
| C28 | H41 | 1.087818 |
Solvation input
| CPCM Dielectric | -0.04963019Eh |
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 | -4613.33225388 | Eh |
| Nuclear Repulsion | 3433.08306645 | Eh |
| Electronic Energy | -8046.41532032 | Eh |
| One Electron Energy | -13211.51947725 | Eh |
| Two Electron Energy | 5165.10415693 | Eh |
| Potential Energy | -9217.13186434 | Eh |
| Kinetic Energy | 4603.79961046 | Eh |
| Virial Ratio | 2.00207060 | |
| Dispersion correction | -0.026332620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 55.67550 | -53.93238 | 1.74313 |
| y | 29.46902 | -28.80200 | 0.66702 |
| z | 7.75273 | -8.16315 | -0.41042 |
| μ [Debye] | 4.85734 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4613.33225388 | Eh |
| Final Single Point Energy | -4613.3585865 | |
| CPCM Dielectric | -0.04963019 | Eh |
| Nuclear Repulsion | 3433.08306645 | Eh |
| Dispersion correction | -0.026332620 | Eh |
Report data
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