GENERAL INFO
| Title: | Tetraniliprole_CONF108_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347940 |
| 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 | 1.715790 |
| F2 | C37 | 1.334201 |
| F3 | C37 | 1.333129 |
| F4 | C37 | 1.328108 |
| O5 | C22 | 1.216792 |
| O6 | C30 | 1.224265 |
| N7 | N9 | 1.327061 |
| N7 | C17 | 1.362982 |
| N7 | C25 | 1.415328 |
| N8 | H42 | 1.014498 |
| N8 | C19 | 1.400098 |
| N8 | C22 | 1.350068 |
| N9 | C18 | 1.315865 |
| N10 | C21 | 1.454692 |
| N10 | N13 | 1.302219 |
| N10 | N12 | 1.301078 |
| N11 | C34 | 1.325194 |
| N11 | C25 | 1.315933 |
| N12 | C33 | 1.310595 |
| N13 | N15 | 1.290969 |
| N14 | C38 | 1.443701 |
| N14 | H49 | 1.007907 |
| N14 | C30 | 1.335248 |
| N15 | C33 | 1.332381 |
| N16 | C36 | 1.151819 |
| C17 | C22 | 1.481190 |
| C17 | C20 | 1.370604 |
| C18 | C21 | 1.490276 |
| C18 | C20 | 1.403858 |
| C19 | C24 | 1.399268 |
| C19 | C23 | 1.399247 |
| C20 | H39 | 1.077815 |
| C21 | H41 | 1.087485 |
| C21 | H40 | 1.088709 |
| C23 | C29 | 1.497156 |
| C23 | C26 | 1.386216 |
| C24 | C30 | 1.500409 |
| C24 | C27 | 1.384991 |
| C25 | C31 | 1.389502 |
| C26 | C28 | 1.391252 |
| C26 | H43 | 1.082397 |
| C27 | C28 | 1.391270 |
| C27 | H44 | 1.082109 |
| C28 | C36 | 1.425539 |
| C29 | H45 | 1.092348 |
| C29 | H47 | 1.091115 |
| C29 | H46 | 1.088367 |
| C31 | C32 | 1.385444 |
| C32 | C35 | 1.383155 |
| C32 | H48 | 1.081591 |
| C33 | C37 | 1.490235 |
| C34 | C35 | 1.385254 |
| C34 | H50 | 1.082363 |
| C35 | H51 | 1.080801 |
| C38 | H53 | 1.089052 |
| C38 | H52 | 1.091766 |
| C38 | H54 | 1.086595 |
Solvation input
| CPCM Dielectric | -0.05886090Eh |
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 | -2305.87029342 | Eh |
| Nuclear Repulsion | 4396.65033517 | Eh |
| Electronic Energy | -6702.52062859 | Eh |
| One Electron Energy | -11906.92213632 | Eh |
| Two Electron Energy | 5204.40150773 | Eh |
| Potential Energy | -4604.05884088 | Eh |
| Kinetic Energy | 2298.18854746 | Eh |
| Virial Ratio | 2.00334252 | |
| Dispersion correction | -0.031927366 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 46.86428 | -44.30233 | 2.56196 |
| y | -7.03498 | 8.59038 | 1.55540 |
| z | -7.99330 | 8.85126 | 0.85796 |
| μ [Debye] | 7.92414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.87029342 | Eh |
| Final Single Point Energy | -2305.90222078 | |
| CPCM Dielectric | -0.0588609 | Eh |
| Nuclear Repulsion | 4396.65033517 | Eh |
| Dispersion correction | -0.031927366 | Eh |
Report data
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