GENERAL INFO
| Title: | Tetraniliprole_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347931 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C22H16ClF3N10O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C31 | 1.717537 |
| F2 | C37 | 1.328738 |
| F3 | C37 | 1.334905 |
| F4 | C37 | 1.330558 |
| O5 | C22 | 1.217405 |
| O6 | C30 | 1.223633 |
| N7 | C25 | 1.418350 |
| N7 | C17 | 1.356491 |
| N7 | N9 | 1.324547 |
| N8 | C22 | 1.353916 |
| N8 | H42 | 1.013896 |
| N8 | C19 | 1.406422 |
| N9 | C18 | 1.317725 |
| N10 | N13 | 1.304179 |
| N10 | C21 | 1.458022 |
| N10 | N12 | 1.300884 |
| N11 | C34 | 1.325314 |
| N11 | C25 | 1.311792 |
| N12 | C33 | 1.311699 |
| N13 | N15 | 1.288865 |
| N14 | C38 | 1.442689 |
| N14 | H49 | 1.010878 |
| N14 | C30 | 1.337222 |
| N15 | C33 | 1.332297 |
| N16 | C36 | 1.151865 |
| C17 | C22 | 1.477523 |
| C17 | C20 | 1.372962 |
| C18 | C20 | 1.400906 |
| C18 | C21 | 1.489750 |
| C19 | C24 | 1.400226 |
| C19 | C23 | 1.399893 |
| C20 | H39 | 1.077775 |
| C21 | H40 | 1.089264 |
| C21 | H41 | 1.088534 |
| C23 | C29 | 1.497093 |
| C23 | C26 | 1.387107 |
| C24 | C30 | 1.503169 |
| C24 | C27 | 1.385065 |
| C25 | C31 | 1.388861 |
| C26 | H43 | 1.082422 |
| C26 | C28 | 1.390245 |
| C27 | C28 | 1.390297 |
| C27 | H44 | 1.081703 |
| C28 | C36 | 1.426054 |
| C29 | H46 | 1.091363 |
| C29 | H47 | 1.088436 |
| C29 | H45 | 1.092105 |
| C31 | C32 | 1.384374 |
| C32 | C35 | 1.384363 |
| C32 | H48 | 1.081553 |
| C33 | C37 | 1.490401 |
| C34 | C35 | 1.385345 |
| C34 | H50 | 1.082771 |
| C35 | H51 | 1.080983 |
| C38 | H53 | 1.085387 |
| C38 | H52 | 1.090337 |
| C38 | H54 | 1.089360 |
Solvation input
| CPCM Dielectric | -0.06309176Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2305.86452990 | Eh |
| Nuclear Repulsion | 4679.26780191 | Eh |
| Electronic Energy | -6985.13233181 | Eh |
| One Electron Energy | -12471.38133311 | Eh |
| Two Electron Energy | 5486.24900130 | Eh |
| Potential Energy | -4604.04570271 | Eh |
| Kinetic Energy | 2298.18117281 | Eh |
| Virial Ratio | 2.00334323 | |
| Dispersion correction | -0.040130832 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.26795 | -26.28214 | 0.98581 |
| y | 12.18550 | -11.58229 | 0.60322 |
| z | -4.58986 | 7.34571 | 2.75585 |
| μ [Debye] | 7.59584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8645299 | Eh |
| Final Single Point Energy | -2305.90466073 | |
| CPCM Dielectric | -0.06309176 | Eh |
| Nuclear Repulsion | 4679.26780191 | Eh |
| Dispersion correction | -0.040130832 | Eh |
Report data
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