GENERAL INFO
| Title: | Tetraniliprole_CONF232_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347917 |
| 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 | 1.719531 |
| F2 | C37 | 1.331144 |
| F3 | C37 | 1.329261 |
| F4 | C37 | 1.334419 |
| O5 | C22 | 1.216360 |
| O6 | C30 | 1.223280 |
| N7 | N9 | 1.328619 |
| N7 | C17 | 1.365520 |
| N7 | C25 | 1.410170 |
| N8 | H42 | 1.013376 |
| N8 | C19 | 1.397532 |
| N8 | C22 | 1.355541 |
| N9 | C18 | 1.315160 |
| N10 | N12 | 1.302022 |
| N10 | C21 | 1.456773 |
| N10 | N13 | 1.302393 |
| N11 | C34 | 1.324611 |
| N11 | C25 | 1.315983 |
| N12 | C33 | 1.310956 |
| N13 | N15 | 1.289816 |
| N14 | H49 | 1.007136 |
| N14 | C38 | 1.442885 |
| N14 | C30 | 1.336415 |
| N15 | C33 | 1.333449 |
| N16 | C36 | 1.151893 |
| C17 | C22 | 1.485072 |
| C17 | C20 | 1.369694 |
| C18 | C20 | 1.403519 |
| C18 | C21 | 1.489757 |
| C19 | C24 | 1.401559 |
| C19 | C23 | 1.403525 |
| C20 | H39 | 1.077580 |
| C21 | H40 | 1.087634 |
| C21 | H41 | 1.088288 |
| C23 | C29 | 1.497240 |
| C23 | C26 | 1.384302 |
| C24 | C30 | 1.502463 |
| C24 | C27 | 1.386620 |
| C25 | C31 | 1.394025 |
| C26 | H43 | 1.082467 |
| C26 | C28 | 1.391177 |
| C27 | C28 | 1.389155 |
| C27 | H44 | 1.082086 |
| C28 | C36 | 1.424981 |
| C29 | H45 | 1.089171 |
| C29 | H46 | 1.088336 |
| C29 | H47 | 1.093362 |
| C31 | C32 | 1.385090 |
| C32 | H48 | 1.081800 |
| C32 | C35 | 1.383534 |
| C33 | C37 | 1.491586 |
| C34 | H50 | 1.082705 |
| C34 | C35 | 1.383815 |
| C35 | H51 | 1.080701 |
| C38 | H53 | 1.091213 |
| C38 | H52 | 1.086336 |
| C38 | H54 | 1.089594 |
Solvation input
| CPCM Dielectric | -0.06728938Eh |
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 | -2305.86133982 | Eh |
| Nuclear Repulsion | 4612.01204318 | Eh |
| Electronic Energy | -6917.87338300 | Eh |
| One Electron Energy | -12334.53771321 | Eh |
| Two Electron Energy | 5416.66433021 | Eh |
| Potential Energy | -4604.04186858 | Eh |
| Kinetic Energy | 2298.18052876 | Eh |
| Virial Ratio | 2.00334213 | |
| Dispersion correction | -0.041243324 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 40.10908 | -37.63093 | 2.47815 |
| y | -6.74481 | 5.01915 | -1.72567 |
| z | -17.97987 | 17.81931 | -0.16056 |
| μ [Debye] | 7.68655 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86133982 | Eh |
| Final Single Point Energy | -2305.90258314 | |
| CPCM Dielectric | -0.06728938 | Eh |
| Nuclear Repulsion | 4612.01204318 | Eh |
| Dispersion correction | -0.041243324 | Eh |
Report data
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