GENERAL INFO
| Title: | Cyantraniliprole_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348065 |
| 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 | 1.857609 |
| Cl2 | C24 | 1.716754 |
| O3 | C16 | 1.216285 |
| O4 | C20 | 1.222863 |
| N5 | C11 | 1.402399 |
| N5 | H30 | 1.010873 |
| N5 | C16 | 1.349420 |
| N6 | C22 | 1.417209 |
| N6 | N7 | 1.327611 |
| N6 | C14 | 1.353811 |
| N7 | C23 | 1.311521 |
| N8 | C20 | 1.337376 |
| N8 | H37 | 1.008088 |
| N8 | C29 | 1.442323 |
| N9 | C22 | 1.312882 |
| N9 | C27 | 1.325078 |
| N10 | C26 | 1.151677 |
| C11 | C12 | 1.400858 |
| C11 | C13 | 1.399206 |
| C12 | C19 | 1.497508 |
| C12 | C15 | 1.385608 |
| C13 | C20 | 1.502512 |
| C13 | C17 | 1.387119 |
| C14 | C21 | 1.374497 |
| C14 | C16 | 1.477326 |
| C15 | H31 | 1.082288 |
| C15 | C18 | 1.390878 |
| C17 | H32 | 1.082173 |
| C17 | C18 | 1.390062 |
| C18 | C26 | 1.426099 |
| C19 | H34 | 1.091281 |
| C19 | H33 | 1.088272 |
| C19 | H35 | 1.092551 |
| C21 | C23 | 1.400749 |
| C21 | H36 | 1.077764 |
| C22 | C24 | 1.387572 |
| C24 | C25 | 1.384534 |
| C25 | C28 | 1.383785 |
| C25 | H38 | 1.081316 |
| C27 | C28 | 1.385825 |
| C27 | H39 | 1.082274 |
| C28 | H40 | 1.080940 |
| C29 | H43 | 1.091359 |
| C29 | H42 | 1.087498 |
| C29 | H41 | 1.086501 |
Solvation input
| CPCM Dielectric | -0.05909398Eh |
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 | -4245.96834520 | Eh |
| Nuclear Repulsion | 3341.98897202 | Eh |
| Electronic Energy | -7587.95731722 | Eh |
| One Electron Energy | -12517.11648450 | Eh |
| Two Electron Energy | 4929.15916729 | Eh |
| Potential Energy | -8482.69218169 | Eh |
| Kinetic Energy | 4236.72383649 | Eh |
| Virial Ratio | 2.00218199 | |
| Dispersion correction | -0.026002165 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -46.93499 | 46.34480 | -0.59018 |
| y | -48.07034 | 47.66766 | -0.40268 |
| z | -32.54512 | 33.31881 | 0.77368 |
| μ [Debye] | 2.67681 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.9683452 | Eh |
| Final Single Point Energy | -4245.99434736 | |
| CPCM Dielectric | -0.05909398 | Eh |
| Nuclear Repulsion | 3341.98897202 | Eh |
| Dispersion correction | -0.026002165 | Eh |
Report data
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