GENERAL INFO
| Title: | Fluvalinate-tau_CONF208_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412209 |
| 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 | 1.736129 |
| F2 | C25 | 1.337396 |
| F3 | C25 | 1.340573 |
| F4 | C25 | 1.343766 |
| O5 | C16 | 1.424701 |
| O5 | C14 | 1.336128 |
| O6 | C14 | 1.200731 |
| O7 | C30 | 1.370800 |
| O7 | C26 | 1.361207 |
| N8 | C15 | 1.361926 |
| N8 | H44 | 1.009358 |
| N8 | C11 | 1.437773 |
| N9 | C27 | 1.148033 |
| C10 | C11 | 1.544828 |
| C10 | C12 | 1.525041 |
| C10 | C13 | 1.524167 |
| C10 | H36 | 1.097002 |
| C11 | C14 | 1.522779 |
| C11 | H37 | 1.094341 |
| C12 | H39 | 1.092352 |
| C12 | H38 | 1.090982 |
| C12 | H40 | 1.089522 |
| C13 | H43 | 1.090583 |
| C13 | H42 | 1.092113 |
| C13 | H41 | 1.090182 |
| C15 | C17 | 1.405781 |
| C15 | C18 | 1.403523 |
| C16 | H45 | 1.094471 |
| C16 | C19 | 1.509172 |
| C16 | C27 | 1.464103 |
| C17 | C21 | 1.378427 |
| C18 | C22 | 1.380429 |
| C18 | H46 | 1.081573 |
| C19 | C24 | 1.385755 |
| C19 | C23 | 1.391066 |
| C20 | C22 | 1.390263 |
| C20 | C21 | 1.388342 |
| C20 | C25 | 1.490635 |
| C21 | H47 | 1.081541 |
| C22 | H48 | 1.082622 |
| C23 | C26 | 1.386803 |
| C23 | H49 | 1.084045 |
| C24 | H50 | 1.082405 |
| C24 | C28 | 1.388468 |
| C26 | C29 | 1.391083 |
| C28 | H51 | 1.081946 |
| C28 | C29 | 1.383784 |
| C29 | H52 | 1.082766 |
| C30 | C31 | 1.386491 |
| C30 | C32 | 1.389232 |
| C31 | H53 | 1.082948 |
| C31 | C33 | 1.388139 |
| C32 | C34 | 1.386813 |
| C32 | H54 | 1.083126 |
| C33 | C35 | 1.387524 |
| C33 | H55 | 1.082538 |
| C34 | C35 | 1.389179 |
| C34 | H56 | 1.082780 |
| C35 | H57 | 1.082059 |
Solvation input
| CPCM Dielectric | -0.03784004Eh |
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 | -2099.13333612 | Eh |
| Nuclear Repulsion | 3884.40557477 | Eh |
| Electronic Energy | -5983.53891089 | Eh |
| One Electron Energy | -10602.23230912 | Eh |
| Two Electron Energy | 4618.69339823 | Eh |
| Potential Energy | -4190.91997626 | Eh |
| Kinetic Energy | 2091.78664013 | Eh |
| Virial Ratio | 2.00351216 | |
| Dispersion correction | -0.034497811 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.92006 | -21.24610 | 1.67396 |
| y | -26.61321 | 26.30174 | -0.31147 |
| z | -50.84539 | 48.11724 | -2.72815 |
| μ [Debye] | 8.17414 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13333612 | Eh |
| Final Single Point Energy | -2099.16783394 | |
| CPCM Dielectric | -0.03784004 | Eh |
| Nuclear Repulsion | 3884.40557477 | Eh |
| Dispersion correction | -0.034497811 | Eh |
Report data
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