GENERAL INFO
| Title: | Tetraniliprole_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347946 |
| 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 | 1.720109 |
| F2 | C37 | 1.330313 |
| F3 | C37 | 1.329407 |
| F4 | C37 | 1.334860 |
| O5 | C22 | 1.216217 |
| O6 | C30 | 1.223536 |
| N7 | C17 | 1.363969 |
| N7 | N9 | 1.328909 |
| N7 | C25 | 1.408069 |
| N8 | C22 | 1.355905 |
| N8 | H42 | 1.013398 |
| N8 | C19 | 1.398110 |
| N9 | C18 | 1.311717 |
| N10 | C21 | 1.448902 |
| N10 | N13 | 1.303438 |
| N10 | N12 | 1.301413 |
| N11 | C25 | 1.315965 |
| N11 | C34 | 1.324811 |
| N12 | C33 | 1.310020 |
| N13 | N15 | 1.288201 |
| N14 | H49 | 1.007670 |
| N14 | C30 | 1.336126 |
| N14 | C38 | 1.443209 |
| N15 | C33 | 1.334045 |
| N16 | C36 | 1.151841 |
| C17 | C22 | 1.485177 |
| C17 | C20 | 1.371566 |
| C18 | C20 | 1.403723 |
| C18 | C21 | 1.494422 |
| C19 | C24 | 1.401843 |
| C19 | C23 | 1.403058 |
| C20 | H39 | 1.077618 |
| C21 | H41 | 1.089406 |
| C21 | H40 | 1.088556 |
| C23 | C26 | 1.384629 |
| C23 | C29 | 1.497486 |
| C24 | C27 | 1.386144 |
| C24 | C30 | 1.501591 |
| C25 | C31 | 1.395313 |
| C26 | C28 | 1.391138 |
| C26 | H43 | 1.082280 |
| C27 | C28 | 1.389239 |
| C27 | H44 | 1.081988 |
| C28 | C36 | 1.424924 |
| C29 | H46 | 1.089408 |
| C29 | H45 | 1.093439 |
| C29 | H47 | 1.088416 |
| C31 | C32 | 1.384651 |
| C32 | C35 | 1.383825 |
| C32 | H48 | 1.081771 |
| C33 | C37 | 1.490273 |
| C34 | H50 | 1.082714 |
| C34 | C35 | 1.383675 |
| C35 | H51 | 1.080701 |
| C38 | H53 | 1.091270 |
| C38 | H52 | 1.085744 |
| C38 | H54 | 1.090387 |
Solvation input
| CPCM Dielectric | -0.06291395Eh |
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 | -2305.86001073 | Eh |
| Nuclear Repulsion | 4792.56878284 | Eh |
| Electronic Energy | -7098.42879358 | Eh |
| One Electron Energy | -12696.17148297 | Eh |
| Two Electron Energy | 5597.74268940 | Eh |
| Potential Energy | -4604.06135472 | Eh |
| Kinetic Energy | 2298.20134399 | Eh |
| Virial Ratio | 2.00333246 | |
| Dispersion correction | -0.043921151 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.96320 | -35.42563 | 1.53757 |
| y | 16.62560 | -16.39702 | 0.22859 |
| z | -14.62408 | 15.90371 | 1.27963 |
| μ [Debye] | 5.11769 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86001073 | Eh |
| Final Single Point Energy | -2305.90393188 | |
| CPCM Dielectric | -0.06291395 | Eh |
| Nuclear Repulsion | 4792.56878284 | Eh |
| Dispersion correction | -0.043921151 | Eh |
Report data
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