GENERAL INFO
| Title: | Tetraniliprole_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347902 |
| 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 | 1.716756 |
| F2 | C37 | 1.332326 |
| F3 | C37 | 1.329013 |
| F4 | C37 | 1.334193 |
| O5 | C22 | 1.215762 |
| O6 | C30 | 1.224276 |
| N7 | C17 | 1.364759 |
| N7 | C25 | 1.408775 |
| N7 | N9 | 1.326981 |
| N8 | C22 | 1.358774 |
| N8 | H42 | 1.013293 |
| N8 | C19 | 1.401856 |
| N9 | C18 | 1.314397 |
| N10 | N13 | 1.303403 |
| N10 | C21 | 1.456501 |
| N10 | N12 | 1.301364 |
| N11 | C34 | 1.324622 |
| N11 | C25 | 1.316577 |
| N12 | C33 | 1.308790 |
| N13 | N15 | 1.289726 |
| N14 | H49 | 1.007244 |
| N14 | C38 | 1.443651 |
| N14 | C30 | 1.335280 |
| N15 | C33 | 1.333839 |
| N16 | C36 | 1.151482 |
| C17 | C22 | 1.483126 |
| C17 | C20 | 1.369250 |
| C18 | C21 | 1.488864 |
| C18 | C20 | 1.403423 |
| C19 | C24 | 1.400952 |
| C19 | C23 | 1.404983 |
| C20 | H39 | 1.077784 |
| C21 | H41 | 1.087989 |
| C21 | H40 | 1.087239 |
| C23 | C29 | 1.498011 |
| C23 | C26 | 1.383326 |
| C24 | C30 | 1.504419 |
| C24 | C27 | 1.387198 |
| C25 | C31 | 1.395351 |
| C26 | H43 | 1.082335 |
| C26 | C28 | 1.392621 |
| C27 | H44 | 1.081417 |
| C27 | C28 | 1.386924 |
| C28 | C36 | 1.425201 |
| C29 | H45 | 1.089245 |
| C29 | H47 | 1.093425 |
| C29 | H46 | 1.088349 |
| C31 | C32 | 1.385430 |
| C32 | C35 | 1.383612 |
| C32 | H48 | 1.081784 |
| C33 | C37 | 1.488392 |
| C34 | H50 | 1.082728 |
| C34 | C35 | 1.383772 |
| C35 | H51 | 1.080770 |
| C38 | H54 | 1.086520 |
| C38 | H52 | 1.089214 |
| C38 | H53 | 1.091482 |
Solvation input
| CPCM Dielectric | -0.06638821Eh |
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 | -2305.86095225 | Eh |
| Nuclear Repulsion | 4848.95125005 | Eh |
| Electronic Energy | -7154.81220230 | Eh |
| One Electron Energy | -12811.82520265 | Eh |
| Two Electron Energy | 5657.01300035 | Eh |
| Potential Energy | -4604.05971874 | Eh |
| Kinetic Energy | 2298.19876649 | Eh |
| Virial Ratio | 2.00333400 | |
| Dispersion correction | -0.044094623 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.02025 | -32.51878 | 4.50147 |
| y | 19.53665 | -17.68385 | 1.85281 |
| z | -11.48392 | 10.87774 | -0.60619 |
| μ [Debye] | 12.46871 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2305.86095225 | Eh |
| Final Single Point Energy | -2305.90504687 | |
| CPCM Dielectric | -0.06638821 | Eh |
| Nuclear Repulsion | 4848.95125005 | Eh |
| Dispersion correction | -0.044094623 | Eh |
Report data
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