GENERAL INFO
| Title: | Cyantraniliprole_CONF71_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348053 |
| 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 | 1.855961 |
| Cl2 | C24 | 1.717123 |
| O3 | C16 | 1.219262 |
| O4 | C20 | 1.227373 |
| N5 | C16 | 1.348448 |
| N5 | H30 | 1.011325 |
| N5 | C11 | 1.402852 |
| N6 | N7 | 1.326553 |
| N6 | C22 | 1.420249 |
| N6 | C14 | 1.355610 |
| N7 | C23 | 1.313562 |
| N8 | C20 | 1.333915 |
| N8 | H37 | 1.007652 |
| N8 | C29 | 1.444391 |
| N9 | C27 | 1.327599 |
| N9 | C22 | 1.312742 |
| N10 | C26 | 1.153716 |
| C11 | C13 | 1.400545 |
| C11 | C12 | 1.401094 |
| C12 | C15 | 1.385944 |
| C12 | C19 | 1.497356 |
| C13 | C20 | 1.500310 |
| C13 | C17 | 1.386491 |
| C14 | C16 | 1.475088 |
| C14 | C21 | 1.375564 |
| C15 | C18 | 1.390328 |
| C15 | H31 | 1.082003 |
| C17 | C18 | 1.389728 |
| C17 | H32 | 1.081663 |
| C18 | C26 | 1.424682 |
| C19 | H34 | 1.090675 |
| C19 | H33 | 1.092033 |
| C19 | H35 | 1.087871 |
| C21 | H36 | 1.077872 |
| C21 | C23 | 1.397951 |
| C22 | C24 | 1.387388 |
| C24 | C25 | 1.383109 |
| C25 | H38 | 1.081315 |
| C25 | C28 | 1.384461 |
| C27 | H39 | 1.081856 |
| C27 | C28 | 1.384855 |
| C28 | H40 | 1.080615 |
| C29 | H41 | 1.089130 |
| C29 | H42 | 1.091141 |
| C29 | H43 | 1.085753 |
Solvation input
| CPCM Dielectric | -0.07253442Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Br | 3.0600 |
| Cl | 2.3800 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -4245.96552597 | Eh |
| Nuclear Repulsion | 3345.85777424 | Eh |
| Electronic Energy | -7591.82330021 | Eh |
| One Electron Energy | -12525.11147533 | Eh |
| Two Electron Energy | 4933.28817512 | Eh |
| Potential Energy | -8482.66531402 | Eh |
| Kinetic Energy | 4236.69978806 | Eh |
| Virial Ratio | 2.00218702 | |
| Dispersion correction | -0.025435836 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -71.97833 | 71.12054 | -0.85779 |
| y | 10.28630 | -11.44532 | -1.15902 |
| z | -10.58486 | 11.35566 | 0.77079 |
| μ [Debye] | 4.15586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96552597 | Eh |
| Final Single Point Energy | -4245.9909618 | |
| CPCM Dielectric | -0.07253442 | Eh |
| Nuclear Repulsion | 3345.85777424 | Eh |
| Dispersion correction | -0.025435836 | Eh |
Report data
This HTML file
