GENERAL INFO
| Title: | Fluvalinate-tau_CONF4_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419011 |
| 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 | 1.736302 |
| F2 | C25 | 1.336855 |
| F3 | C25 | 1.342688 |
| F4 | C25 | 1.342613 |
| O5 | C16 | 1.431842 |
| O5 | C14 | 1.335820 |
| O6 | C14 | 1.200301 |
| O7 | C26 | 1.362918 |
| O7 | C30 | 1.367776 |
| N8 | C11 | 1.441804 |
| N8 | C15 | 1.365458 |
| N8 | H44 | 1.009869 |
| N9 | C27 | 1.148224 |
| C10 | C13 | 1.524782 |
| C10 | C12 | 1.524013 |
| C10 | H36 | 1.096357 |
| C10 | C11 | 1.540891 |
| C11 | H37 | 1.093875 |
| C11 | C14 | 1.525206 |
| C12 | H40 | 1.092233 |
| C12 | H39 | 1.090813 |
| C12 | H38 | 1.089758 |
| C13 | H43 | 1.090416 |
| C13 | H41 | 1.091053 |
| C13 | H42 | 1.091836 |
| C15 | C18 | 1.400986 |
| C15 | C17 | 1.407266 |
| C16 | H45 | 1.093862 |
| C16 | C27 | 1.462859 |
| C16 | C19 | 1.508172 |
| C17 | C21 | 1.377178 |
| C18 | H46 | 1.081148 |
| C18 | C22 | 1.381983 |
| C19 | C23 | 1.387233 |
| C19 | C24 | 1.391150 |
| C20 | C22 | 1.386567 |
| C20 | C25 | 1.490313 |
| C20 | C21 | 1.391191 |
| C21 | H47 | 1.082880 |
| C22 | H48 | 1.080729 |
| C23 | H49 | 1.082665 |
| C23 | C26 | 1.389227 |
| C24 | H50 | 1.083282 |
| C24 | C28 | 1.385034 |
| C26 | C29 | 1.386783 |
| C28 | H51 | 1.081956 |
| C28 | C29 | 1.387279 |
| C29 | H52 | 1.082633 |
| C30 | C31 | 1.389774 |
| C30 | C32 | 1.389845 |
| C31 | H53 | 1.083065 |
| C31 | C33 | 1.386209 |
| C32 | C34 | 1.388327 |
| C32 | H54 | 1.081831 |
| C33 | H55 | 1.082436 |
| C33 | C35 | 1.388673 |
| C34 | H56 | 1.082488 |
| C34 | C35 | 1.387206 |
| C35 | H57 | 1.081958 |
Solvation input
| CPCM Dielectric | -0.03547830Eh |
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 | -2099.13229147 | Eh |
| Nuclear Repulsion | 4143.36938339 | Eh |
| Electronic Energy | -6242.50167487 | Eh |
| One Electron Energy | -11120.73806929 | Eh |
| Two Electron Energy | 4878.23639442 | Eh |
| Potential Energy | -4190.92121032 | Eh |
| Kinetic Energy | 2091.78891885 | Eh |
| Virial Ratio | 2.00351057 | |
| Dispersion correction | -0.040516779 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.31476 | -35.13179 | 1.18298 |
| y | -1.75338 | 2.89587 | 1.14249 |
| z | -14.62064 | 14.07624 | -0.54439 |
| μ [Debye] | 4.40331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13229147 | Eh |
| Final Single Point Energy | -2099.17280825 | |
| CPCM Dielectric | -0.0354783 | Eh |
| Nuclear Repulsion | 4143.36938339 | Eh |
| Dispersion correction | -0.040516779 | Eh |
Report data
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