GENERAL INFO
| Title: | Cyantraniliprole_CONF72_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348067 |
| 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 | 1.857674 |
| Cl2 | C24 | 1.716909 |
| O3 | C16 | 1.216975 |
| O4 | C20 | 1.222890 |
| N5 | C16 | 1.350544 |
| N5 | C11 | 1.401860 |
| N5 | H30 | 1.010625 |
| N6 | C22 | 1.421129 |
| N6 | N7 | 1.325724 |
| N6 | C14 | 1.355797 |
| N7 | C23 | 1.312707 |
| N8 | C20 | 1.337254 |
| N8 | H37 | 1.008307 |
| N8 | C29 | 1.442678 |
| N9 | C27 | 1.326331 |
| N9 | C22 | 1.311556 |
| N10 | C26 | 1.151585 |
| C11 | C12 | 1.400080 |
| C11 | C13 | 1.400111 |
| C12 | C15 | 1.386307 |
| C12 | C19 | 1.497508 |
| C13 | C20 | 1.501702 |
| C13 | C17 | 1.385446 |
| C14 | C16 | 1.475325 |
| C14 | C21 | 1.376200 |
| C15 | C18 | 1.390901 |
| C15 | H31 | 1.082275 |
| C17 | C18 | 1.390709 |
| C17 | H32 | 1.082082 |
| C18 | C26 | 1.425867 |
| C19 | H35 | 1.091190 |
| C19 | H34 | 1.088371 |
| C19 | H33 | 1.092500 |
| C21 | C23 | 1.398133 |
| C21 | H36 | 1.077823 |
| C22 | C24 | 1.387653 |
| C24 | C25 | 1.383681 |
| C25 | H38 | 1.081504 |
| C25 | C28 | 1.384889 |
| C27 | C28 | 1.385458 |
| C27 | H39 | 1.082639 |
| C28 | H40 | 1.081068 |
| C29 | H41 | 1.086060 |
| C29 | H43 | 1.091098 |
| C29 | H42 | 1.089365 |
Solvation input
| CPCM Dielectric | -0.05760589Eh |
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 | -4245.96694329 | Eh |
| Nuclear Repulsion | 3352.10890897 | Eh |
| Electronic Energy | -7598.07585226 | Eh |
| One Electron Energy | -12537.22667044 | Eh |
| Two Electron Energy | 4939.15081818 | Eh |
| Potential Energy | -8482.68445125 | Eh |
| Kinetic Energy | 4236.71750796 | Eh |
| Virial Ratio | 2.00218316 | |
| Dispersion correction | -0.025773184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -51.41415 | 50.36424 | -1.04991 |
| y | -44.83429 | 44.62616 | -0.20813 |
| z | -23.82105 | 25.14037 | 1.31932 |
| μ [Debye] | 4.31823 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -4245.96694329 | Eh |
| Final Single Point Energy | -4245.99271648 | |
| CPCM Dielectric | -0.05760589 | Eh |
| Nuclear Repulsion | 3352.10890897 | Eh |
| Dispersion correction | -0.025773184 | Eh |
Report data
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