GENERAL INFO
| Title: | Fluvalinate-tau_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419031 |
| 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 | 1.736602 |
| F2 | C25 | 1.341942 |
| F3 | C25 | 1.344976 |
| F4 | C25 | 1.336754 |
| O5 | C16 | 1.419745 |
| O5 | C14 | 1.330941 |
| O6 | C14 | 1.201799 |
| O7 | C26 | 1.362124 |
| O7 | C30 | 1.369616 |
| N8 | C15 | 1.363288 |
| N8 | H44 | 1.008433 |
| N8 | C11 | 1.436263 |
| N9 | C27 | 1.148394 |
| C10 | C13 | 1.522790 |
| C10 | C12 | 1.526272 |
| C10 | H36 | 1.092796 |
| C10 | C11 | 1.542299 |
| C11 | H37 | 1.094968 |
| C11 | C14 | 1.525424 |
| C12 | H39 | 1.091843 |
| C12 | H40 | 1.090516 |
| C12 | H38 | 1.092319 |
| C13 | H43 | 1.091324 |
| C13 | H42 | 1.090752 |
| C13 | H41 | 1.090781 |
| C15 | C18 | 1.401385 |
| C15 | C17 | 1.407297 |
| C16 | C19 | 1.508187 |
| C16 | C27 | 1.469327 |
| C16 | H45 | 1.094245 |
| C17 | C21 | 1.377016 |
| C18 | C22 | 1.381935 |
| C18 | H46 | 1.081664 |
| C19 | C23 | 1.385858 |
| C19 | C24 | 1.391415 |
| C20 | C21 | 1.390722 |
| C20 | C25 | 1.490659 |
| C20 | C22 | 1.388234 |
| C21 | H47 | 1.082690 |
| C22 | H48 | 1.081517 |
| C23 | C26 | 1.391201 |
| C23 | H49 | 1.083360 |
| C24 | H50 | 1.083395 |
| C24 | C28 | 1.384265 |
| C26 | C29 | 1.387153 |
| C28 | C29 | 1.387676 |
| C28 | H51 | 1.082150 |
| C29 | H52 | 1.082702 |
| C30 | C32 | 1.387240 |
| C30 | C31 | 1.389554 |
| C31 | C33 | 1.387358 |
| C31 | H53 | 1.082968 |
| C32 | H54 | 1.082800 |
| C32 | C34 | 1.387742 |
| C33 | H55 | 1.082331 |
| C33 | C35 | 1.388625 |
| C34 | H56 | 1.082351 |
| C34 | C35 | 1.387723 |
| C35 | H57 | 1.081984 |
Solvation input
| CPCM Dielectric | -0.03889753Eh |
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 | -2099.13262118 | Eh |
| Nuclear Repulsion | 3904.32592873 | Eh |
| Electronic Energy | -6003.45854990 | Eh |
| One Electron Energy | -10642.40902631 | Eh |
| Two Electron Energy | 4638.95047640 | Eh |
| Potential Energy | -4190.92323721 | Eh |
| Kinetic Energy | 2091.79061603 | Eh |
| Virial Ratio | 2.00350991 | |
| Dispersion correction | -0.034308929 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.98403 | -27.11794 | 0.86609 |
| y | -19.34505 | 19.71295 | 0.36790 |
| z | -34.63800 | 31.98760 | -2.65040 |
| μ [Debye] | 7.14878 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13262118 | Eh |
| Final Single Point Energy | -2099.16693011 | |
| CPCM Dielectric | -0.03889753 | Eh |
| Nuclear Repulsion | 3904.32592873 | Eh |
| Dispersion correction | -0.034308929 | Eh |
Report data
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