GENERAL INFO
| Title: | Tetraniliprole_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347938 |
| 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 | 1.719988 |
| F2 | C37 | 1.330998 |
| F3 | C37 | 1.334505 |
| F4 | C37 | 1.329812 |
| O5 | C22 | 1.216116 |
| O6 | C30 | 1.223484 |
| N7 | C17 | 1.363899 |
| N7 | N9 | 1.329778 |
| N7 | C25 | 1.407914 |
| N8 | H42 | 1.013424 |
| N8 | C19 | 1.397850 |
| N8 | C22 | 1.355458 |
| N9 | C18 | 1.311713 |
| N10 | C21 | 1.449113 |
| N10 | N13 | 1.303197 |
| N10 | N12 | 1.301861 |
| N11 | C25 | 1.316107 |
| N11 | C34 | 1.324752 |
| N12 | C33 | 1.309719 |
| N13 | N15 | 1.287885 |
| N14 | H49 | 1.007830 |
| N14 | C30 | 1.336345 |
| N14 | C38 | 1.443377 |
| N15 | C33 | 1.334201 |
| N16 | C36 | 1.151865 |
| C17 | C20 | 1.371012 |
| C17 | C22 | 1.485590 |
| C18 | C20 | 1.403651 |
| C18 | C21 | 1.493326 |
| C19 | C24 | 1.401782 |
| C19 | C23 | 1.402910 |
| C20 | H39 | 1.077638 |
| C21 | H40 | 1.088534 |
| C21 | H41 | 1.089432 |
| C23 | C26 | 1.384738 |
| C23 | C29 | 1.497572 |
| C24 | C27 | 1.386140 |
| C24 | C30 | 1.501573 |
| C25 | C31 | 1.395174 |
| C26 | C28 | 1.391184 |
| C26 | H43 | 1.082304 |
| C27 | C28 | 1.389159 |
| C27 | H44 | 1.081933 |
| C28 | C36 | 1.424896 |
| C29 | H47 | 1.089330 |
| C29 | H46 | 1.093485 |
| C29 | H45 | 1.088398 |
| C31 | C32 | 1.384753 |
| C32 | C35 | 1.383839 |
| C32 | H48 | 1.081751 |
| C33 | C37 | 1.490421 |
| C34 | H50 | 1.082739 |
| C34 | C35 | 1.383645 |
| C35 | H51 | 1.080782 |
| C38 | H53 | 1.091370 |
| C38 | H54 | 1.092068 |
| C38 | H52 | 1.086438 |
Solvation input
| CPCM Dielectric | -0.06295890Eh |
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 | -2305.86090328 | Eh |
| Nuclear Repulsion | 4768.50409038 | Eh |
| Electronic Energy | -7074.36499366 | Eh |
| One Electron Energy | -12647.96599560 | Eh |
| Two Electron Energy | 5573.60100195 | Eh |
| Potential Energy | -4604.05417938 | Eh |
| Kinetic Energy | 2298.19327611 | Eh |
| Virial Ratio | 2.00333637 | |
| Dispersion correction | -0.043532871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 38.26225 | -36.57235 | 1.68990 |
| y | 16.60346 | -16.41629 | 0.18717 |
| z | -14.47486 | 15.78536 | 1.31050 |
| μ [Debye] | 5.45641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86090328 | Eh |
| Final Single Point Energy | -2305.90443615 | |
| CPCM Dielectric | -0.0629589 | Eh |
| Nuclear Repulsion | 4768.50409038 | Eh |
| Dispersion correction | -0.043532871 | Eh |
Report data
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