GENERAL INFO
| Title: | Fluvalinate-tau_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/419019 |
| 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 | 1.736402 |
| F2 | C25 | 1.342548 |
| F3 | C25 | 1.336990 |
| F4 | C25 | 1.342557 |
| O5 | C16 | 1.431962 |
| O5 | C14 | 1.336255 |
| O6 | C14 | 1.200218 |
| O7 | C26 | 1.363700 |
| O7 | C30 | 1.368187 |
| N8 | C15 | 1.365172 |
| N8 | C11 | 1.439831 |
| N8 | H44 | 1.008448 |
| N9 | C27 | 1.148057 |
| C10 | H36 | 1.094498 |
| C10 | C13 | 1.525390 |
| C10 | C12 | 1.523715 |
| C10 | C11 | 1.542295 |
| C11 | H37 | 1.092881 |
| C11 | C14 | 1.525319 |
| C12 | H38 | 1.091085 |
| C12 | H39 | 1.090401 |
| C12 | H40 | 1.091407 |
| C13 | H42 | 1.091520 |
| C13 | H41 | 1.091664 |
| C13 | H43 | 1.090768 |
| C15 | C18 | 1.401098 |
| C15 | C17 | 1.406843 |
| C16 | C27 | 1.462752 |
| C16 | H45 | 1.093957 |
| C16 | C19 | 1.509304 |
| C17 | C21 | 1.376985 |
| C18 | H46 | 1.081014 |
| C18 | C22 | 1.381093 |
| C19 | C23 | 1.386688 |
| C19 | C24 | 1.391546 |
| C20 | C22 | 1.385743 |
| C20 | C25 | 1.488425 |
| C20 | C21 | 1.390876 |
| C21 | H47 | 1.082889 |
| C22 | H48 | 1.080731 |
| C23 | H49 | 1.082790 |
| C23 | C26 | 1.389368 |
| C24 | H50 | 1.083225 |
| C24 | C28 | 1.384871 |
| C26 | C29 | 1.386165 |
| C28 | H51 | 1.081919 |
| C28 | C29 | 1.387681 |
| C29 | H52 | 1.082729 |
| C30 | C32 | 1.389392 |
| C30 | C31 | 1.389895 |
| C31 | C33 | 1.388226 |
| C31 | H53 | 1.081960 |
| C32 | H54 | 1.083006 |
| C32 | C34 | 1.386431 |
| C33 | H55 | 1.082563 |
| C33 | C35 | 1.387345 |
| C34 | H56 | 1.082434 |
| C34 | C35 | 1.388662 |
| C35 | H57 | 1.081972 |
Solvation input
| CPCM Dielectric | -0.03598863Eh |
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 | -2099.13125387 | Eh |
| Nuclear Repulsion | 4151.67176913 | Eh |
| Electronic Energy | -6250.80302301 | Eh |
| One Electron Energy | -11137.48078991 | Eh |
| Two Electron Energy | 4886.67776690 | Eh |
| Potential Energy | -4190.93672077 | Eh |
| Kinetic Energy | 2091.80546689 | Eh |
| Virial Ratio | 2.00350214 | |
| Dispersion correction | -0.040818562 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 36.06882 | -34.81978 | 1.24904 |
| y | -3.28371 | 4.52392 | 1.24021 |
| z | -16.33274 | 15.92685 | -0.40589 |
| μ [Debye] | 4.59143 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13125387 | Eh |
| Final Single Point Energy | -2099.17207244 | |
| CPCM Dielectric | -0.03598863 | Eh |
| Nuclear Repulsion | 4151.67176913 | Eh |
| Dispersion correction | -0.040818562 | Eh |
Report data
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