GENERAL INFO
| Title: | Fluvalinate-tau_CONF19_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419029 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736536 |
| F2 | C25 | 1.335856 |
| F3 | C25 | 1.345682 |
| F4 | C25 | 1.341198 |
| O5 | C16 | 1.417081 |
| O5 | C14 | 1.340284 |
| O6 | C14 | 1.199611 |
| O7 | C30 | 1.370011 |
| O7 | C26 | 1.362275 |
| N8 | C11 | 1.436995 |
| N8 | H44 | 1.008729 |
| N8 | C15 | 1.358924 |
| N9 | C27 | 1.148368 |
| C10 | C11 | 1.542472 |
| C10 | H36 | 1.095904 |
| C10 | C12 | 1.524089 |
| C10 | C13 | 1.524354 |
| C11 | H37 | 1.093288 |
| C11 | C14 | 1.520741 |
| C12 | H39 | 1.090775 |
| C12 | H40 | 1.092402 |
| C12 | H38 | 1.089950 |
| C13 | H42 | 1.091945 |
| C13 | H43 | 1.090436 |
| C13 | H41 | 1.091175 |
| C15 | C17 | 1.408847 |
| C15 | C18 | 1.402472 |
| C16 | H45 | 1.093700 |
| C16 | C27 | 1.468181 |
| C16 | C19 | 1.514953 |
| C17 | C21 | 1.376198 |
| C18 | C22 | 1.382156 |
| C18 | H46 | 1.081046 |
| C19 | C24 | 1.387395 |
| C19 | C23 | 1.389193 |
| C20 | C25 | 1.489521 |
| C20 | C21 | 1.390841 |
| C20 | C22 | 1.387481 |
| C21 | H47 | 1.082643 |
| C22 | H48 | 1.081371 |
| C23 | H49 | 1.083032 |
| C23 | C26 | 1.386978 |
| C24 | H50 | 1.082335 |
| C24 | C28 | 1.387503 |
| C26 | C29 | 1.390653 |
| C28 | H51 | 1.081992 |
| C28 | C29 | 1.384558 |
| C29 | H52 | 1.082219 |
| C30 | C31 | 1.386494 |
| C30 | C32 | 1.389739 |
| C31 | H53 | 1.082742 |
| C31 | C33 | 1.387819 |
| C32 | C34 | 1.386795 |
| C32 | H54 | 1.082856 |
| C33 | H55 | 1.082311 |
| C33 | C35 | 1.387650 |
| C34 | C35 | 1.388862 |
| C34 | H56 | 1.082392 |
| C35 | H57 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03861150Eh |
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 | -2099.13156349 | Eh |
| Nuclear Repulsion | 4072.35990857 | Eh |
| Electronic Energy | -6171.49147206 | Eh |
| One Electron Energy | -10979.60402341 | Eh |
| Two Electron Energy | 4808.11255135 | Eh |
| Potential Energy | -4190.92484981 | Eh |
| Kinetic Energy | 2091.79328632 | Eh |
| Virial Ratio | 2.00350813 | |
| Dispersion correction | -0.037985362 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.15102 | -29.81661 | 0.33442 |
| y | -10.40964 | 10.91201 | 0.50237 |
| z | 14.09713 | -14.61950 | -0.52238 |
| μ [Debye] | 2.02881 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13156349 | Eh |
| Final Single Point Energy | -2099.16954885 | |
| CPCM Dielectric | -0.0386115 | Eh |
| Nuclear Repulsion | 4072.35990857 | Eh |
| Dispersion correction | -0.037985362 | Eh |
Report data
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