GENERAL INFO
| Title: | Fluvalinate-tau_CONF40_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418975 |
| 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 | 1.735762 |
| F2 | C25 | 1.343265 |
| F3 | C25 | 1.342198 |
| F4 | C25 | 1.337789 |
| O5 | C16 | 1.423956 |
| O5 | C14 | 1.334120 |
| O6 | C14 | 1.203067 |
| O7 | C30 | 1.370109 |
| O7 | C26 | 1.365855 |
| N8 | C15 | 1.365539 |
| N8 | H44 | 1.008720 |
| N8 | C11 | 1.439723 |
| N9 | C27 | 1.150372 |
| C10 | C13 | 1.525134 |
| C10 | H36 | 1.093823 |
| C10 | C11 | 1.543605 |
| C10 | C12 | 1.523850 |
| C11 | H37 | 1.092746 |
| C11 | C14 | 1.520821 |
| C12 | H40 | 1.090558 |
| C12 | H38 | 1.090053 |
| C12 | H39 | 1.091187 |
| C13 | H42 | 1.090267 |
| C13 | H43 | 1.091245 |
| C13 | H41 | 1.090808 |
| C15 | C18 | 1.404247 |
| C15 | C17 | 1.405178 |
| C16 | C27 | 1.465570 |
| C16 | H45 | 1.092081 |
| C16 | C19 | 1.508606 |
| C17 | C21 | 1.380109 |
| C18 | H46 | 1.080897 |
| C18 | C22 | 1.379903 |
| C19 | C23 | 1.390676 |
| C19 | C24 | 1.387435 |
| C20 | C22 | 1.390385 |
| C20 | C25 | 1.490401 |
| C20 | C21 | 1.387439 |
| C21 | H47 | 1.081353 |
| C22 | H48 | 1.082512 |
| C23 | H49 | 1.083780 |
| C23 | C26 | 1.384936 |
| C24 | H50 | 1.081741 |
| C24 | C28 | 1.388248 |
| C26 | C29 | 1.390881 |
| C28 | H51 | 1.081552 |
| C28 | C29 | 1.385017 |
| C29 | H52 | 1.081317 |
| C30 | C32 | 1.389177 |
| C30 | C31 | 1.388826 |
| C31 | H53 | 1.082076 |
| C31 | C33 | 1.386353 |
| C32 | H54 | 1.082189 |
| C32 | C34 | 1.388670 |
| C33 | H55 | 1.082051 |
| C33 | C35 | 1.388560 |
| C34 | H56 | 1.082051 |
| C34 | C35 | 1.387682 |
| C35 | H57 | 1.081640 |
Solvation input
| CPCM Dielectric | -0.04347163Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.11640894 | Eh |
| Nuclear Repulsion | 4111.54654036 | Eh |
| Electronic Energy | -6210.66294930 | Eh |
| One Electron Energy | -11057.79262016 | Eh |
| Two Electron Energy | 4847.12967086 | Eh |
| Potential Energy | -4190.90425943 | Eh |
| Kinetic Energy | 2091.78785049 | Eh |
| Virial Ratio | 2.00350349 | |
| Dispersion correction | -0.039649000 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.73979 | -30.69182 | 0.04797 |
| y | -8.05191 | 9.07482 | 1.02290 |
| z | -1.79127 | 0.88523 | -0.90604 |
| μ [Debye] | 3.47543 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11640894 | Eh |
| Final Single Point Energy | -2099.15605794 | |
| CPCM Dielectric | -0.04347163 | Eh |
| Nuclear Repulsion | 4111.54654036 | Eh |
| Dispersion correction | -0.039649000 | Eh |
Report data
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