GENERAL INFO
| Title: | Fluvalinate-tau_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460176 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.737395 |
| F2 | C25 | 1.343521 |
| F3 | C25 | 1.342005 |
| F4 | C25 | 1.336703 |
| O5 | C16 | 1.420404 |
| O5 | C14 | 1.331036 |
| O6 | C14 | 1.201749 |
| O7 | C26 | 1.362154 |
| O7 | C30 | 1.366783 |
| N8 | C15 | 1.363778 |
| N8 | C11 | 1.435958 |
| N8 | H44 | 1.008631 |
| N9 | C27 | 1.148846 |
| C10 | C11 | 1.541045 |
| C10 | H36 | 1.092747 |
| C10 | C13 | 1.522905 |
| C10 | C12 | 1.525746 |
| C11 | H37 | 1.094503 |
| C11 | C14 | 1.526395 |
| C12 | H39 | 1.091870 |
| C12 | H40 | 1.090549 |
| C12 | H38 | 1.092583 |
| C13 | H42 | 1.090740 |
| C13 | H41 | 1.090890 |
| C13 | H43 | 1.091563 |
| C15 | C18 | 1.403287 |
| C15 | C17 | 1.404750 |
| C16 | C27 | 1.469329 |
| C16 | H45 | 1.094097 |
| C16 | C19 | 1.508012 |
| C17 | C21 | 1.379710 |
| C18 | H46 | 1.081271 |
| C18 | C22 | 1.378547 |
| C19 | C24 | 1.385786 |
| C19 | C23 | 1.390692 |
| C20 | C22 | 1.390884 |
| C20 | C25 | 1.488961 |
| C20 | C21 | 1.386698 |
| C21 | H47 | 1.081488 |
| C22 | H48 | 1.082765 |
| C23 | C26 | 1.384065 |
| C23 | H49 | 1.084696 |
| C24 | C28 | 1.389421 |
| C24 | H50 | 1.082481 |
| C26 | C29 | 1.392095 |
| C28 | H51 | 1.081956 |
| C28 | C29 | 1.384646 |
| C29 | H52 | 1.082755 |
| C30 | C32 | 1.389718 |
| C30 | C31 | 1.388415 |
| C31 | H53 | 1.082848 |
| C31 | C33 | 1.386660 |
| C32 | H54 | 1.082940 |
| C32 | C34 | 1.388152 |
| C33 | H55 | 1.082480 |
| C33 | C35 | 1.388380 |
| C34 | H56 | 1.082439 |
| C34 | C35 | 1.388137 |
| C35 | H57 | 1.082006 |
Solvation input
| CPCM Dielectric | -0.03996730Eh |
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 | -2099.13286268 | Eh |
| Nuclear Repulsion | 4118.09510937 | Eh |
| Electronic Energy | -6217.22797205 | Eh |
| One Electron Energy | -11070.92771644 | Eh |
| Two Electron Energy | 4853.69974439 | Eh |
| Potential Energy | -4190.93430229 | Eh |
| Kinetic Energy | 2091.80143961 | Eh |
| Virial Ratio | 2.00350484 | |
| Dispersion correction | -0.038609646 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.56076 | -28.49372 | 1.06705 |
| y | 1.07819 | -0.73297 | 0.34522 |
| z | -19.14998 | 16.06461 | -3.08538 |
| μ [Debye] | 8.34443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13286268 | Eh |
| Final Single Point Energy | -2099.17147233 | |
| CPCM Dielectric | -0.0399673 | Eh |
| Nuclear Repulsion | 4118.09510937 | Eh |
| Dispersion correction | -0.038609646 | Eh |
Report data
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