GENERAL INFO
| Title: | Tetraniliprole_CONF125_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347933 |
| 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 | 1.717997 |
| F2 | C37 | 1.333172 |
| F3 | C37 | 1.326907 |
| F4 | C37 | 1.333733 |
| O5 | C22 | 1.217583 |
| O6 | C30 | 1.223377 |
| N7 | C25 | 1.417059 |
| N7 | C17 | 1.359001 |
| N7 | N9 | 1.320159 |
| N8 | C22 | 1.353356 |
| N8 | H42 | 1.013925 |
| N8 | C19 | 1.403299 |
| N9 | C18 | 1.319367 |
| N10 | C21 | 1.463931 |
| N10 | N12 | 1.299076 |
| N10 | N13 | 1.300918 |
| N11 | C34 | 1.324738 |
| N11 | C25 | 1.312168 |
| N12 | C33 | 1.311778 |
| N13 | N15 | 1.292234 |
| N14 | C38 | 1.442442 |
| N14 | H49 | 1.010666 |
| N14 | C30 | 1.335495 |
| N15 | C33 | 1.330234 |
| N16 | C36 | 1.151642 |
| C17 | C22 | 1.478921 |
| C17 | C20 | 1.374167 |
| C18 | C20 | 1.402235 |
| C18 | C21 | 1.485324 |
| C19 | C23 | 1.400788 |
| C19 | C24 | 1.399265 |
| C20 | H39 | 1.077495 |
| C21 | H41 | 1.089432 |
| C21 | H40 | 1.088350 |
| C23 | C26 | 1.386147 |
| C23 | C29 | 1.497189 |
| C24 | C30 | 1.503369 |
| C24 | C27 | 1.385755 |
| C25 | C31 | 1.389077 |
| C26 | H43 | 1.082397 |
| C26 | C28 | 1.390805 |
| C27 | C28 | 1.390592 |
| C27 | H44 | 1.082022 |
| C28 | C36 | 1.425630 |
| C29 | H47 | 1.088303 |
| C29 | H46 | 1.091223 |
| C29 | H45 | 1.092464 |
| C31 | C32 | 1.385000 |
| C32 | C35 | 1.384056 |
| C32 | H48 | 1.081647 |
| C33 | C37 | 1.491451 |
| C34 | C35 | 1.385601 |
| C34 | H50 | 1.082785 |
| C35 | H51 | 1.080936 |
| C38 | H52 | 1.087311 |
| C38 | H54 | 1.088513 |
| C38 | H53 | 1.090634 |
Solvation input
| CPCM Dielectric | -0.06316032Eh |
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 | -2305.86577380 | Eh |
| Nuclear Repulsion | 4523.04331596 | Eh |
| Electronic Energy | -6828.90908976 | Eh |
| One Electron Energy | -12158.51591315 | Eh |
| Two Electron Energy | 5329.60682339 | Eh |
| Potential Energy | -4604.05148465 | Eh |
| Kinetic Energy | 2298.18571085 | Eh |
| Virial Ratio | 2.00334179 | |
| Dispersion correction | -0.036140826 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.32131 | -35.61592 | 1.70539 |
| y | 2.64461 | -2.91956 | -0.27495 |
| z | -9.92240 | 12.55382 | 2.63142 |
| μ [Debye] | 8.00094 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.8657738 | Eh |
| Final Single Point Energy | -2305.90191462 | |
| CPCM Dielectric | -0.06316032 | Eh |
| Nuclear Repulsion | 4523.04331596 | Eh |
| Dispersion correction | -0.036140826 | Eh |
Report data
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