GENERAL INFO
| Title: | Tetraniliprole_CONF142_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347930 |
| 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 | 1.721328 |
| F2 | C37 | 1.335519 |
| F3 | C37 | 1.329666 |
| F4 | C37 | 1.330660 |
| O5 | C22 | 1.215519 |
| O6 | C30 | 1.224256 |
| N7 | C17 | 1.361682 |
| N7 | N9 | 1.331005 |
| N7 | C25 | 1.413469 |
| N8 | C22 | 1.357525 |
| N8 | H42 | 1.014180 |
| N8 | C19 | 1.399899 |
| N9 | C18 | 1.312983 |
| N10 | C21 | 1.447969 |
| N10 | N13 | 1.303180 |
| N10 | N12 | 1.301362 |
| N11 | C25 | 1.316719 |
| N11 | C34 | 1.321991 |
| N12 | C33 | 1.310030 |
| N13 | N15 | 1.288604 |
| N14 | H49 | 1.008223 |
| N14 | C30 | 1.335304 |
| N14 | C38 | 1.443089 |
| N15 | C33 | 1.333952 |
| N16 | C36 | 1.151705 |
| C17 | C20 | 1.371518 |
| C17 | C22 | 1.482202 |
| C18 | C20 | 1.401699 |
| C18 | C21 | 1.492478 |
| C19 | C23 | 1.404041 |
| C19 | C24 | 1.399898 |
| C20 | H39 | 1.077569 |
| C21 | H41 | 1.089446 |
| C21 | H40 | 1.088817 |
| C23 | C29 | 1.497178 |
| C23 | C26 | 1.384335 |
| C24 | C27 | 1.386647 |
| C24 | C30 | 1.500151 |
| C25 | C31 | 1.389707 |
| C26 | H43 | 1.082296 |
| C26 | C28 | 1.391087 |
| C27 | H44 | 1.082007 |
| C27 | C28 | 1.388299 |
| C28 | C36 | 1.425169 |
| C29 | H46 | 1.090000 |
| C29 | H45 | 1.093369 |
| C29 | H47 | 1.088381 |
| C31 | C32 | 1.386610 |
| C32 | C35 | 1.381559 |
| C32 | H48 | 1.081739 |
| C33 | C37 | 1.490850 |
| C34 | H50 | 1.083049 |
| C34 | C35 | 1.387540 |
| C35 | H51 | 1.080850 |
| C38 | H52 | 1.090019 |
| C38 | H53 | 1.086313 |
| C38 | H54 | 1.091394 |
Solvation input
| CPCM Dielectric | -0.06551970Eh |
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 | -2305.86123047 | Eh |
| Nuclear Repulsion | 4679.75450060 | Eh |
| Electronic Energy | -6985.61573107 | Eh |
| One Electron Energy | -12470.52879049 | Eh |
| Two Electron Energy | 5484.91305943 | Eh |
| Potential Energy | -4604.04763620 | Eh |
| Kinetic Energy | 2298.18640573 | Eh |
| Virial Ratio | 2.00333951 | |
| Dispersion correction | -0.041898958 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.20951 | -31.35050 | 1.85901 |
| y | 7.74396 | -7.72212 | 0.02184 |
| z | -19.45977 | 21.11891 | 1.65914 |
| μ [Debye] | 6.33369 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86123047 | Eh |
| Final Single Point Energy | -2305.90312943 | |
| CPCM Dielectric | -0.0655197 | Eh |
| Nuclear Repulsion | 4679.7545006 | Eh |
| Dispersion correction | -0.041898958 | Eh |
Report data
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