GENERAL INFO
| Title: | Fluvalinate-tau_CONF212_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419024 |
| 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 | 1.736628 |
| F2 | C25 | 1.344090 |
| F3 | C25 | 1.338321 |
| F4 | C25 | 1.340526 |
| O5 | C14 | 1.338575 |
| O5 | C16 | 1.423279 |
| O6 | C14 | 1.198783 |
| O7 | C30 | 1.370368 |
| O7 | C26 | 1.366562 |
| N8 | C15 | 1.359102 |
| N8 | H44 | 1.007907 |
| N8 | C11 | 1.432065 |
| N9 | C27 | 1.148302 |
| C10 | C12 | 1.525584 |
| C10 | C13 | 1.524395 |
| C10 | C11 | 1.544291 |
| C10 | H36 | 1.092557 |
| C11 | H37 | 1.096469 |
| C11 | C14 | 1.525000 |
| C12 | H39 | 1.090785 |
| C12 | H40 | 1.092513 |
| C12 | H38 | 1.091973 |
| C13 | H41 | 1.091348 |
| C13 | H43 | 1.091540 |
| C13 | H42 | 1.091198 |
| C15 | C18 | 1.403173 |
| C15 | C17 | 1.407150 |
| C16 | H45 | 1.094657 |
| C16 | C19 | 1.511148 |
| C16 | C27 | 1.463982 |
| C17 | C21 | 1.379269 |
| C18 | H46 | 1.081145 |
| C18 | C22 | 1.379189 |
| C19 | C23 | 1.389502 |
| C19 | C24 | 1.387687 |
| C20 | C21 | 1.389302 |
| C20 | C25 | 1.490777 |
| C20 | C22 | 1.389827 |
| C21 | H47 | 1.082093 |
| C22 | H48 | 1.082286 |
| C23 | H49 | 1.084174 |
| C23 | C26 | 1.387298 |
| C24 | H50 | 1.082576 |
| C24 | C28 | 1.387686 |
| C26 | C29 | 1.388097 |
| C28 | H51 | 1.081984 |
| C28 | C29 | 1.386130 |
| C29 | H52 | 1.082754 |
| C30 | C32 | 1.387038 |
| C30 | C31 | 1.389459 |
| C31 | H53 | 1.083194 |
| C31 | C33 | 1.387321 |
| C32 | C34 | 1.388370 |
| C32 | H54 | 1.082863 |
| C33 | C35 | 1.388734 |
| C33 | H55 | 1.082735 |
| C34 | C35 | 1.388027 |
| C34 | H56 | 1.082379 |
| C35 | H57 | 1.082046 |
Solvation input
| CPCM Dielectric | -0.03938078Eh |
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 | -2099.13321258 | Eh |
| Nuclear Repulsion | 3937.63177758 | Eh |
| Electronic Energy | -6036.76499017 | Eh |
| One Electron Energy | -10708.56427651 | Eh |
| Two Electron Energy | 4671.79928634 | Eh |
| Potential Energy | -4190.90213683 | Eh |
| Kinetic Energy | 2091.76892425 | Eh |
| Virial Ratio | 2.00352060 | |
| Dispersion correction | -0.034155627 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 28.88719 | -28.09765 | 0.78955 |
| y | -19.18766 | 19.48176 | 0.29409 |
| z | 25.51257 | -24.52957 | 0.98301 |
| μ [Debye] | 3.29080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13321258 | Eh |
| Final Single Point Energy | -2099.16736821 | |
| CPCM Dielectric | -0.03938078 | Eh |
| Nuclear Repulsion | 3937.63177758 | Eh |
| Dispersion correction | -0.034155627 | Eh |
Report data
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