GENERAL INFO
| Title: | Tetraniliprole_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347893 |
| 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 | 1.719510 |
| F2 | C37 | 1.331876 |
| F3 | C37 | 1.329843 |
| F4 | C37 | 1.333871 |
| O5 | C22 | 1.215895 |
| O6 | C30 | 1.223704 |
| N7 | N9 | 1.327805 |
| N7 | C17 | 1.363363 |
| N7 | C25 | 1.408227 |
| N8 | C22 | 1.355683 |
| N8 | H42 | 1.013371 |
| N8 | C19 | 1.397964 |
| N9 | C18 | 1.312412 |
| N10 | C21 | 1.450293 |
| N10 | N12 | 1.302591 |
| N10 | N13 | 1.303126 |
| N11 | C34 | 1.324757 |
| N11 | C25 | 1.315996 |
| N12 | C33 | 1.308437 |
| N13 | N15 | 1.289842 |
| N14 | C30 | 1.336279 |
| N14 | H49 | 1.008199 |
| N14 | C38 | 1.442842 |
| N15 | C33 | 1.334995 |
| N16 | C36 | 1.151746 |
| C17 | C22 | 1.485412 |
| C17 | C20 | 1.371765 |
| C18 | C20 | 1.403289 |
| C18 | C21 | 1.493184 |
| C19 | C24 | 1.402195 |
| C19 | C23 | 1.402517 |
| C20 | H39 | 1.077636 |
| C21 | H40 | 1.088893 |
| C21 | H41 | 1.089547 |
| C23 | C29 | 1.497541 |
| C23 | C26 | 1.384889 |
| C24 | C27 | 1.385877 |
| C24 | C30 | 1.501479 |
| C25 | C31 | 1.394961 |
| C26 | H43 | 1.082459 |
| C26 | C28 | 1.390997 |
| C27 | C28 | 1.389579 |
| C27 | H44 | 1.081892 |
| C28 | C36 | 1.424934 |
| C29 | H46 | 1.088460 |
| C29 | H47 | 1.093209 |
| C29 | H45 | 1.089113 |
| C31 | C32 | 1.384832 |
| C32 | C35 | 1.383615 |
| C32 | H48 | 1.081719 |
| C33 | C37 | 1.491676 |
| C34 | H50 | 1.082707 |
| C34 | C35 | 1.383759 |
| C35 | H51 | 1.080740 |
| C38 | H54 | 1.092018 |
| C38 | H53 | 1.091930 |
| C38 | H52 | 1.086452 |
Solvation input
| CPCM Dielectric | -0.06306064Eh |
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 | -2305.86031130 | Eh |
| Nuclear Repulsion | 4853.20860833 | Eh |
| Electronic Energy | -7159.06891963 | Eh |
| One Electron Energy | -12816.95374136 | Eh |
| Two Electron Energy | 5657.88482173 | Eh |
| Potential Energy | -4604.04781659 | Eh |
| Kinetic Energy | 2298.18750529 | Eh |
| Virial Ratio | 2.00333863 | |
| Dispersion correction | -0.044574530 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.45030 | -31.59695 | 1.85335 |
| y | 16.62134 | -16.30927 | 0.31207 |
| z | -9.18618 | 9.95441 | 0.76823 |
| μ [Debye] | 5.16082 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8603113 | Eh |
| Final Single Point Energy | -2305.90488583 | |
| CPCM Dielectric | -0.06306064 | Eh |
| Nuclear Repulsion | 4853.20860833 | Eh |
| Dispersion correction | -0.044574530 | Eh |
Report data
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