GENERAL INFO
| Title: | Fluvalinate-tau_CONF189_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412213 |
| 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 | 1.736691 |
| F2 | C25 | 1.342375 |
| F3 | C25 | 1.344767 |
| F4 | C25 | 1.336356 |
| O5 | C16 | 1.420698 |
| O5 | C14 | 1.330915 |
| O6 | C14 | 1.201976 |
| O7 | C26 | 1.361606 |
| O7 | C30 | 1.369278 |
| N8 | C15 | 1.364220 |
| N8 | H44 | 1.008778 |
| N8 | C11 | 1.436734 |
| N9 | C27 | 1.148684 |
| C10 | C13 | 1.522758 |
| C10 | C11 | 1.541810 |
| C10 | C12 | 1.526288 |
| C10 | H36 | 1.092918 |
| C11 | H37 | 1.095013 |
| C11 | C14 | 1.525926 |
| C12 | H40 | 1.091863 |
| C12 | H38 | 1.090503 |
| C12 | H39 | 1.092251 |
| C13 | H43 | 1.091413 |
| C13 | H42 | 1.090983 |
| C13 | H41 | 1.090909 |
| C15 | C18 | 1.400922 |
| C15 | C17 | 1.407346 |
| C16 | C27 | 1.469408 |
| C16 | C19 | 1.507683 |
| C16 | H45 | 1.094354 |
| C17 | C21 | 1.377029 |
| C18 | C22 | 1.382202 |
| C18 | H46 | 1.081512 |
| C19 | C23 | 1.386274 |
| C19 | C24 | 1.390967 |
| C20 | C21 | 1.390978 |
| C20 | C25 | 1.490956 |
| C20 | C22 | 1.388085 |
| C21 | H47 | 1.082756 |
| C22 | H48 | 1.081370 |
| C23 | H49 | 1.083212 |
| C23 | C26 | 1.391090 |
| C24 | C28 | 1.384374 |
| C24 | H50 | 1.083330 |
| C26 | C29 | 1.387657 |
| C28 | C29 | 1.387215 |
| C28 | H51 | 1.082035 |
| C29 | H52 | 1.082588 |
| C30 | C32 | 1.387584 |
| C30 | C31 | 1.389736 |
| C31 | C33 | 1.387584 |
| C31 | H53 | 1.082857 |
| C32 | H54 | 1.082787 |
| C32 | C34 | 1.387318 |
| C33 | H55 | 1.082382 |
| C33 | C35 | 1.388467 |
| C34 | H56 | 1.082302 |
| C34 | C35 | 1.387811 |
| C35 | H57 | 1.081950 |
Solvation input
| CPCM Dielectric | -0.03881725Eh |
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 | -2099.13235635 | Eh |
| Nuclear Repulsion | 3911.35894989 | Eh |
| Electronic Energy | -6010.49130624 | Eh |
| One Electron Energy | -10656.48974757 | Eh |
| Two Electron Energy | 4645.99844133 | Eh |
| Potential Energy | -4190.91886449 | Eh |
| Kinetic Energy | 2091.78650814 | Eh |
| Virial Ratio | 2.00351176 | |
| Dispersion correction | -0.034370876 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.77423 | -27.02829 | 0.74594 |
| y | -18.18580 | 18.53842 | 0.35261 |
| z | -35.38027 | 32.72054 | -2.65974 |
| μ [Debye] | 7.07833 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13235635 | Eh |
| Final Single Point Energy | -2099.16672723 | |
| CPCM Dielectric | -0.03881725 | Eh |
| Nuclear Repulsion | 3911.35894989 | Eh |
| Dispersion correction | -0.034370876 | Eh |
Report data
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