GENERAL INFO
| Title: | Tetraniliprole_CONF227_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347920 |
| 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 | 1.719351 |
| F2 | C37 | 1.328759 |
| F3 | C37 | 1.334881 |
| F4 | C37 | 1.332081 |
| O5 | C22 | 1.216273 |
| O6 | C30 | 1.223392 |
| N7 | N9 | 1.328603 |
| N7 | C25 | 1.409474 |
| N7 | C17 | 1.365453 |
| N8 | C22 | 1.355803 |
| N8 | C19 | 1.397640 |
| N8 | H42 | 1.013528 |
| N9 | C18 | 1.314915 |
| N10 | N13 | 1.302608 |
| N10 | N12 | 1.300815 |
| N10 | C21 | 1.456023 |
| N11 | C34 | 1.324488 |
| N11 | C25 | 1.316048 |
| N12 | C33 | 1.310483 |
| N13 | N15 | 1.290844 |
| N14 | C38 | 1.443015 |
| N14 | H49 | 1.007124 |
| N14 | C30 | 1.336429 |
| N15 | C33 | 1.332889 |
| N16 | C36 | 1.151701 |
| C17 | C20 | 1.369564 |
| C17 | C22 | 1.484908 |
| C18 | C20 | 1.403875 |
| C18 | C21 | 1.489496 |
| C19 | C23 | 1.403407 |
| C19 | C24 | 1.401813 |
| C20 | H39 | 1.077682 |
| C21 | H40 | 1.088287 |
| C21 | H41 | 1.087387 |
| C23 | C29 | 1.497534 |
| C23 | C26 | 1.384570 |
| C24 | C27 | 1.386264 |
| C24 | C30 | 1.502440 |
| C25 | C31 | 1.394132 |
| C26 | H43 | 1.082355 |
| C26 | C28 | 1.391096 |
| C27 | C28 | 1.389155 |
| C27 | H44 | 1.081990 |
| C28 | C36 | 1.424896 |
| C29 | H45 | 1.093391 |
| C29 | H47 | 1.088368 |
| C29 | H46 | 1.089305 |
| C31 | C32 | 1.384911 |
| C32 | C35 | 1.383530 |
| C32 | H48 | 1.081701 |
| C33 | C37 | 1.490735 |
| C34 | H50 | 1.082736 |
| C34 | C35 | 1.383949 |
| C35 | H51 | 1.080746 |
| C38 | H54 | 1.089878 |
| C38 | H53 | 1.091386 |
| C38 | H52 | 1.086707 |
Solvation input
| CPCM Dielectric | -0.06795067Eh |
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 | -2305.86143955 | Eh |
| Nuclear Repulsion | 4625.65084226 | Eh |
| Electronic Energy | -6931.51228181 | Eh |
| One Electron Energy | -12361.77337656 | Eh |
| Two Electron Energy | 5430.26109475 | Eh |
| Potential Energy | -4604.04915854 | Eh |
| Kinetic Energy | 2298.18771899 | Eh |
| Virial Ratio | 2.00333903 | |
| Dispersion correction | -0.041255136 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.37494 | -38.10845 | 2.26649 |
| y | 4.08843 | -6.22879 | -2.14036 |
| z | -20.80228 | 20.72981 | -0.07247 |
| μ [Debye] | 7.92592 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86143955 | Eh |
| Final Single Point Energy | -2305.90269469 | |
| CPCM Dielectric | -0.06795067 | Eh |
| Nuclear Repulsion | 4625.65084226 | Eh |
| Dispersion correction | -0.041255136 | Eh |
Report data
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