GENERAL INFO
| Title: | Tetraniliprole_CONF234_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347916 |
| 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 | 1.719752 |
| F2 | C37 | 1.334490 |
| F3 | C37 | 1.329867 |
| F4 | C37 | 1.330850 |
| O5 | C22 | 1.216279 |
| O6 | C30 | 1.223309 |
| N7 | N9 | 1.328588 |
| N7 | C17 | 1.365575 |
| N7 | C25 | 1.410029 |
| N8 | C22 | 1.355664 |
| N8 | H42 | 1.013420 |
| N8 | C19 | 1.397587 |
| N9 | C18 | 1.315158 |
| N10 | N12 | 1.302038 |
| N10 | C21 | 1.456467 |
| N10 | N13 | 1.302762 |
| N11 | C34 | 1.324622 |
| N11 | C25 | 1.316041 |
| N12 | C33 | 1.310383 |
| N13 | N15 | 1.289372 |
| N14 | H49 | 1.007087 |
| N14 | C38 | 1.443037 |
| N14 | C30 | 1.336398 |
| N15 | C33 | 1.333778 |
| N16 | C36 | 1.151755 |
| C17 | C22 | 1.485590 |
| C17 | C20 | 1.369697 |
| C18 | C21 | 1.489536 |
| C18 | C20 | 1.403740 |
| C19 | C24 | 1.401651 |
| C19 | C23 | 1.403496 |
| C20 | H39 | 1.077601 |
| C21 | H40 | 1.087589 |
| C21 | H41 | 1.088588 |
| C23 | C29 | 1.496966 |
| C23 | C26 | 1.384136 |
| C24 | C30 | 1.502373 |
| C24 | C27 | 1.386829 |
| C25 | C31 | 1.394132 |
| C26 | H43 | 1.082486 |
| C26 | C28 | 1.391252 |
| C27 | C28 | 1.389063 |
| C27 | H44 | 1.082025 |
| C28 | C36 | 1.424911 |
| C29 | H47 | 1.089099 |
| C29 | H45 | 1.088317 |
| C29 | H46 | 1.093360 |
| C31 | C32 | 1.385061 |
| C32 | H48 | 1.081770 |
| C32 | C35 | 1.383517 |
| C33 | C37 | 1.491355 |
| C34 | H50 | 1.082695 |
| C34 | C35 | 1.383854 |
| C35 | H51 | 1.080704 |
| C38 | H52 | 1.090952 |
| C38 | H54 | 1.086325 |
| C38 | H53 | 1.090411 |
Solvation input
| CPCM Dielectric | -0.06731073Eh |
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 | -2305.86143295 | Eh |
| Nuclear Repulsion | 4607.45348850 | Eh |
| Electronic Energy | -6913.31492146 | Eh |
| One Electron Energy | -12325.32464088 | Eh |
| Two Electron Energy | 5412.00971943 | Eh |
| Potential Energy | -4604.04025454 | Eh |
| Kinetic Energy | 2298.17882159 | Eh |
| Virial Ratio | 2.00334291 | |
| Dispersion correction | -0.041256039 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.50653 | -37.91821 | 2.58831 |
| y | -7.49801 | 5.77109 | -1.72692 |
| z | -17.69823 | 17.60021 | -0.09802 |
| μ [Debye] | 7.91280 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86143295 | Eh |
| Final Single Point Energy | -2305.90268899 | |
| CPCM Dielectric | -0.06731073 | Eh |
| Nuclear Repulsion | 4607.4534885 | Eh |
| Dispersion correction | -0.041256039 | Eh |
Report data
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