GENERAL INFO
| Title: | Cyantraniliprole_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348066 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H14BrClN6O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Br1 | C23 | 1.857994 |
| Cl2 | C24 | 1.720821 |
| O3 | C16 | 1.215237 |
| O4 | C20 | 1.223681 |
| N5 | C16 | 1.355977 |
| N5 | C11 | 1.400762 |
| N5 | H30 | 1.014148 |
| N6 | C14 | 1.361621 |
| N6 | N7 | 1.332326 |
| N6 | C22 | 1.415312 |
| N7 | C23 | 1.309492 |
| N8 | H37 | 1.008161 |
| N8 | C29 | 1.442718 |
| N8 | C20 | 1.336059 |
| N9 | C22 | 1.316202 |
| N9 | C27 | 1.322020 |
| N10 | C26 | 1.151927 |
| C11 | C13 | 1.399434 |
| C11 | C12 | 1.403322 |
| C12 | C15 | 1.384415 |
| C12 | C19 | 1.497122 |
| C13 | C17 | 1.386604 |
| C13 | C20 | 1.500183 |
| C14 | C21 | 1.372245 |
| C14 | C16 | 1.484906 |
| C15 | H31 | 1.082406 |
| C15 | C18 | 1.391128 |
| C17 | C18 | 1.388287 |
| C17 | H32 | 1.082075 |
| C18 | C26 | 1.425027 |
| C19 | H34 | 1.090135 |
| C19 | H33 | 1.088293 |
| C19 | H35 | 1.093295 |
| C21 | H36 | 1.077061 |
| C21 | C23 | 1.399636 |
| C22 | C24 | 1.389310 |
| C24 | C25 | 1.386827 |
| C25 | H38 | 1.081664 |
| C25 | C28 | 1.381622 |
| C27 | H39 | 1.082990 |
| C27 | C28 | 1.387762 |
| C28 | H40 | 1.080833 |
| C29 | H41 | 1.089854 |
| C29 | H42 | 1.090024 |
| C29 | H43 | 1.085587 |
Solvation input
| CPCM Dielectric | -0.05417181Eh |
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 | -4245.95776320 | Eh |
| Nuclear Repulsion | 3639.96291291 | Eh |
| Electronic Energy | -7885.92067611 | Eh |
| One Electron Energy | -13110.42165210 | Eh |
| Two Electron Energy | 5224.50097599 | Eh |
| Potential Energy | -8482.67302156 | Eh |
| Kinetic Energy | 4236.71525836 | Eh |
| Virial Ratio | 2.00218153 | |
| Dispersion correction | -0.036069862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -57.05926 | 54.84606 | -2.21319 |
| y | 8.07478 | -8.39520 | -0.32042 |
| z | -11.84018 | 13.65723 | 1.81705 |
| μ [Debye] | 7.32399 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.9577632 | Eh |
| Final Single Point Energy | -4245.99383306 | |
| CPCM Dielectric | -0.05417181 | Eh |
| Nuclear Repulsion | 3639.96291291 | Eh |
| Dispersion correction | -0.036069862 | Eh |
Report data
This HTML file
