GENERAL INFO
| Title: | Tetraniliprole_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347926 |
| 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 | 1.716988 |
| F2 | C37 | 1.330832 |
| F3 | C37 | 1.328973 |
| F4 | C37 | 1.334751 |
| O5 | C22 | 1.217274 |
| O6 | C30 | 1.223925 |
| N7 | N9 | 1.320452 |
| N7 | C25 | 1.420066 |
| N7 | C17 | 1.357617 |
| N8 | C22 | 1.355098 |
| N8 | H42 | 1.013793 |
| N8 | C19 | 1.402638 |
| N9 | C18 | 1.320573 |
| N10 | C21 | 1.461401 |
| N10 | N12 | 1.299584 |
| N10 | N13 | 1.301830 |
| N11 | C34 | 1.326038 |
| N11 | C25 | 1.311302 |
| N12 | C33 | 1.311650 |
| N13 | N15 | 1.290912 |
| N14 | C30 | 1.335574 |
| N14 | H49 | 1.010191 |
| N14 | C38 | 1.442894 |
| N15 | C33 | 1.331420 |
| N16 | C36 | 1.151768 |
| C17 | C22 | 1.476693 |
| C17 | C20 | 1.375481 |
| C18 | C21 | 1.487577 |
| C18 | C20 | 1.399714 |
| C19 | C23 | 1.401551 |
| C19 | C24 | 1.400695 |
| C20 | H39 | 1.077390 |
| C21 | H41 | 1.089104 |
| C21 | H40 | 1.087668 |
| C23 | C26 | 1.385780 |
| C23 | C29 | 1.497137 |
| C24 | C30 | 1.503297 |
| C24 | C27 | 1.385860 |
| C25 | C31 | 1.388550 |
| C26 | C28 | 1.390758 |
| C26 | H43 | 1.082375 |
| C27 | H44 | 1.082103 |
| C27 | C28 | 1.390105 |
| C28 | C36 | 1.425592 |
| C29 | H46 | 1.092521 |
| C29 | H45 | 1.088326 |
| C29 | H47 | 1.091173 |
| C31 | C32 | 1.383670 |
| C32 | C35 | 1.384652 |
| C32 | H48 | 1.081487 |
| C33 | C37 | 1.490670 |
| C34 | C35 | 1.385242 |
| C34 | H50 | 1.082649 |
| C35 | H51 | 1.080948 |
| C38 | H54 | 1.088789 |
| C38 | H52 | 1.086284 |
| C38 | H53 | 1.090171 |
Solvation input
| CPCM Dielectric | -0.06307529Eh |
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 | -2305.86551244 | Eh |
| Nuclear Repulsion | 4535.06313498 | Eh |
| Electronic Energy | -6840.92864741 | Eh |
| One Electron Energy | -12182.72059189 | Eh |
| Two Electron Energy | 5341.79194448 | Eh |
| Potential Energy | -4604.05311694 | Eh |
| Kinetic Energy | 2298.18760450 | Eh |
| Virial Ratio | 2.00334085 | |
| Dispersion correction | -0.036460333 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.50279 | -34.68599 | 1.81680 |
| y | -1.40457 | 0.86491 | -0.53966 |
| z | -11.24528 | 13.77092 | 2.52564 |
| μ [Debye] | 8.02615 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86551244 | Eh |
| Final Single Point Energy | -2305.90197277 | |
| CPCM Dielectric | -0.06307529 | Eh |
| Nuclear Repulsion | 4535.06313498 | Eh |
| Dispersion correction | -0.036460333 | Eh |
Report data
This HTML file
