GENERAL INFO
| Title: | Tetraniliprole_CONF81_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347898 |
| 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 | 1.715583 |
| F2 | C37 | 1.331295 |
| F3 | C37 | 1.329717 |
| F4 | C37 | 1.335008 |
| O5 | C22 | 1.216720 |
| O6 | C30 | 1.224397 |
| N7 | N9 | 1.326245 |
| N7 | C17 | 1.363969 |
| N7 | C25 | 1.416017 |
| N8 | C22 | 1.351320 |
| N8 | H42 | 1.014673 |
| N8 | C19 | 1.399628 |
| N9 | C18 | 1.316196 |
| N10 | C21 | 1.455224 |
| N10 | N12 | 1.301337 |
| N10 | N13 | 1.302919 |
| N11 | C25 | 1.315838 |
| N11 | C34 | 1.325167 |
| N12 | C33 | 1.310441 |
| N13 | N15 | 1.289938 |
| N14 | H49 | 1.007733 |
| N14 | C38 | 1.443366 |
| N14 | C30 | 1.334691 |
| N15 | C33 | 1.333532 |
| N16 | C36 | 1.151715 |
| C17 | C22 | 1.480430 |
| C17 | C20 | 1.370910 |
| C18 | C21 | 1.489207 |
| C18 | C20 | 1.403653 |
| C19 | C23 | 1.399723 |
| C19 | C24 | 1.399066 |
| C20 | H39 | 1.078035 |
| C21 | H40 | 1.088204 |
| C21 | H41 | 1.088135 |
| C23 | C26 | 1.386609 |
| C23 | C29 | 1.497233 |
| C24 | C30 | 1.500508 |
| C24 | C27 | 1.384727 |
| C25 | C31 | 1.389362 |
| C26 | H43 | 1.082416 |
| C26 | C28 | 1.391241 |
| C27 | C28 | 1.391014 |
| C27 | H44 | 1.082161 |
| C28 | C36 | 1.425554 |
| C29 | H45 | 1.088324 |
| C29 | H46 | 1.091152 |
| C29 | H47 | 1.092520 |
| C31 | C32 | 1.385468 |
| C32 | C35 | 1.383274 |
| C32 | H48 | 1.081521 |
| C33 | C37 | 1.491231 |
| C34 | C35 | 1.385346 |
| C34 | H50 | 1.082358 |
| C35 | H51 | 1.080838 |
| C38 | H54 | 1.089071 |
| C38 | H53 | 1.091675 |
| C38 | H52 | 1.086493 |
Solvation input
| CPCM Dielectric | -0.05943144Eh |
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 | -2305.87085637 | Eh |
| Nuclear Repulsion | 4408.98825020 | Eh |
| Electronic Energy | -6714.85910658 | Eh |
| One Electron Energy | -11931.64655082 | Eh |
| Two Electron Energy | 5216.78744425 | Eh |
| Potential Energy | -4604.04841972 | Eh |
| Kinetic Energy | 2298.17756335 | Eh |
| Virial Ratio | 2.00334756 | |
| Dispersion correction | -0.032038118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 48.34618 | -45.82685 | 2.51933 |
| y | -2.82981 | 3.61376 | 0.78395 |
| z | -15.40651 | 17.08467 | 1.67816 |
| μ [Debye] | 7.94808 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87085637 | Eh |
| Final Single Point Energy | -2305.90289449 | |
| CPCM Dielectric | -0.05943144 | Eh |
| Nuclear Repulsion | 4408.9882502 | Eh |
| Dispersion correction | -0.032038118 | Eh |
Report data
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