GENERAL INFO
| Title: | Tetraniliprole_CONF88_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347894 |
| 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 | 1.715798 |
| F2 | C37 | 1.329162 |
| F3 | C37 | 1.334780 |
| F4 | C37 | 1.332194 |
| O5 | C22 | 1.216101 |
| O6 | C30 | 1.224222 |
| N7 | N9 | 1.324837 |
| N7 | C17 | 1.360833 |
| N7 | C25 | 1.417099 |
| N8 | C19 | 1.399065 |
| N8 | H42 | 1.013483 |
| N8 | C22 | 1.351581 |
| N9 | C18 | 1.318317 |
| N10 | N13 | 1.302108 |
| N10 | C21 | 1.456912 |
| N10 | N12 | 1.300630 |
| N11 | C25 | 1.315622 |
| N11 | C34 | 1.325047 |
| N12 | C33 | 1.310511 |
| N13 | N15 | 1.291180 |
| N14 | H49 | 1.007921 |
| N14 | C30 | 1.335153 |
| N14 | C38 | 1.443637 |
| N15 | C33 | 1.332631 |
| N16 | C36 | 1.151568 |
| C17 | C22 | 1.480040 |
| C17 | C20 | 1.371956 |
| C18 | C21 | 1.488589 |
| C18 | C20 | 1.400970 |
| C19 | C23 | 1.400024 |
| C19 | C24 | 1.398846 |
| C20 | H39 | 1.077770 |
| C21 | H41 | 1.088189 |
| C21 | H40 | 1.088893 |
| C23 | C26 | 1.385804 |
| C23 | C29 | 1.497294 |
| C24 | C27 | 1.385402 |
| C24 | C30 | 1.500514 |
| C25 | C31 | 1.388238 |
| C26 | C28 | 1.391299 |
| C26 | H43 | 1.082378 |
| C27 | H44 | 1.082105 |
| C27 | C28 | 1.391055 |
| C28 | C36 | 1.425652 |
| C29 | H45 | 1.088372 |
| C29 | H47 | 1.091203 |
| C29 | H46 | 1.092581 |
| C31 | C32 | 1.385411 |
| C32 | H48 | 1.081599 |
| C32 | C35 | 1.383079 |
| C33 | C37 | 1.490708 |
| C34 | C35 | 1.385864 |
| C34 | H50 | 1.082441 |
| C35 | H51 | 1.080847 |
| C38 | H53 | 1.089271 |
| C38 | H52 | 1.087006 |
| C38 | H54 | 1.092220 |
Solvation input
| CPCM Dielectric | -0.05957142Eh |
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 | -2305.87025265 | Eh |
| Nuclear Repulsion | 4385.49049260 | Eh |
| Electronic Energy | -6691.36074525 | Eh |
| One Electron Energy | -11884.36829109 | Eh |
| Two Electron Energy | 5193.00754584 | Eh |
| Potential Energy | -4604.05399801 | Eh |
| Kinetic Energy | 2298.18374535 | Eh |
| Virial Ratio | 2.00334460 | |
| Dispersion correction | -0.031737719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 43.32384 | -41.92591 | 1.39793 |
| y | 4.12334 | -3.39105 | 0.73230 |
| z | -14.09957 | 14.26992 | 0.17035 |
| μ [Debye] | 4.03458 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87025265 | Eh |
| Final Single Point Energy | -2305.90199037 | |
| CPCM Dielectric | -0.05957142 | Eh |
| Nuclear Repulsion | 4385.4904926 | Eh |
| Dispersion correction | -0.031737719 | Eh |
Report data
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