GENERAL INFO
| Title: | Cyantraniliprole_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348068 |
| 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 | 1.857289 |
| Cl2 | C24 | 1.716741 |
| O3 | C16 | 1.217072 |
| O4 | C20 | 1.222916 |
| N5 | H30 | 1.010632 |
| N5 | C16 | 1.351222 |
| N5 | C11 | 1.402227 |
| N6 | C22 | 1.421362 |
| N6 | N7 | 1.324888 |
| N6 | C14 | 1.357328 |
| N7 | C23 | 1.312198 |
| N8 | C20 | 1.337126 |
| N8 | H37 | 1.008376 |
| N8 | C29 | 1.442349 |
| N9 | C22 | 1.311688 |
| N9 | C27 | 1.326464 |
| N10 | C26 | 1.151772 |
| C11 | C13 | 1.399953 |
| C11 | C12 | 1.399465 |
| C12 | C15 | 1.386785 |
| C12 | C19 | 1.497468 |
| C13 | C20 | 1.501386 |
| C13 | C17 | 1.384536 |
| C14 | C21 | 1.376051 |
| C14 | C16 | 1.474409 |
| C15 | C18 | 1.391094 |
| C15 | H31 | 1.082249 |
| C17 | C18 | 1.391015 |
| C17 | H32 | 1.082248 |
| C18 | C26 | 1.425649 |
| C19 | H34 | 1.091110 |
| C19 | H33 | 1.092373 |
| C19 | H35 | 1.088349 |
| C21 | H36 | 1.077908 |
| C21 | C23 | 1.398458 |
| C22 | C24 | 1.388175 |
| C24 | C25 | 1.383141 |
| C25 | C28 | 1.385094 |
| C25 | H38 | 1.081574 |
| C27 | H39 | 1.082836 |
| C27 | C28 | 1.385083 |
| C28 | H40 | 1.081007 |
| C29 | H41 | 1.085925 |
| C29 | H42 | 1.091214 |
| C29 | H43 | 1.089433 |
Solvation input
| CPCM Dielectric | -0.05663863Eh |
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 | -4245.96621540 | Eh |
| Nuclear Repulsion | 3359.54616883 | Eh |
| Electronic Energy | -7605.51238423 | Eh |
| One Electron Energy | -12551.99963525 | Eh |
| Two Electron Energy | 4946.48725102 | Eh |
| Potential Energy | -8482.69175832 | Eh |
| Kinetic Energy | 4236.72554292 | Eh |
| Virial Ratio | 2.00218109 | |
| Dispersion correction | -0.025770082 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -70.57649 | 70.00690 | -0.56959 |
| y | 3.05468 | -4.35404 | -1.29936 |
| z | -9.45501 | 10.47440 | 1.01940 |
| μ [Debye] | 4.44047 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.9662154 | Eh |
| Final Single Point Energy | -4245.99198548 | |
| CPCM Dielectric | -0.05663863 | Eh |
| Nuclear Repulsion | 3359.54616883 | Eh |
| Dispersion correction | -0.025770082 | Eh |
Report data
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