GENERAL INFO
| Title: | Fluvalinate-tau_CONF76_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412149 |
| 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 | 1.735790 |
| F2 | C25 | 1.342024 |
| F3 | C25 | 1.336647 |
| F4 | C25 | 1.344068 |
| O5 | C16 | 1.425602 |
| O5 | C14 | 1.333617 |
| O6 | C14 | 1.203218 |
| O7 | C30 | 1.375270 |
| O7 | C26 | 1.368422 |
| N8 | C11 | 1.440097 |
| N8 | H44 | 1.008954 |
| N8 | C15 | 1.366886 |
| N9 | C27 | 1.150074 |
| C10 | H36 | 1.093905 |
| C10 | C11 | 1.544209 |
| C10 | C13 | 1.524921 |
| C10 | C12 | 1.523241 |
| C11 | H37 | 1.092865 |
| C11 | C14 | 1.520917 |
| C12 | H38 | 1.090345 |
| C12 | H39 | 1.091286 |
| C12 | H40 | 1.090837 |
| C13 | H43 | 1.091085 |
| C13 | H42 | 1.090101 |
| C13 | H41 | 1.091126 |
| C15 | C17 | 1.405513 |
| C15 | C18 | 1.401868 |
| C16 | C19 | 1.508164 |
| C16 | C27 | 1.466186 |
| C16 | H45 | 1.092207 |
| C17 | C21 | 1.377351 |
| C18 | C22 | 1.381724 |
| C18 | H46 | 1.081473 |
| C19 | C23 | 1.387856 |
| C19 | C24 | 1.391415 |
| C20 | C25 | 1.489284 |
| C20 | C22 | 1.387579 |
| C20 | C21 | 1.389961 |
| C21 | H47 | 1.082386 |
| C22 | H48 | 1.081529 |
| C23 | H49 | 1.082469 |
| C23 | C26 | 1.388752 |
| C24 | C28 | 1.385357 |
| C24 | H50 | 1.082844 |
| C26 | C29 | 1.387113 |
| C28 | H51 | 1.081445 |
| C28 | C29 | 1.386591 |
| C29 | H52 | 1.082286 |
| C30 | C32 | 1.390111 |
| C30 | C31 | 1.386414 |
| C31 | H53 | 1.082267 |
| C31 | C33 | 1.387943 |
| C32 | H54 | 1.083390 |
| C32 | C34 | 1.387044 |
| C33 | C35 | 1.387686 |
| C33 | H55 | 1.081916 |
| C34 | H56 | 1.081951 |
| C34 | C35 | 1.389076 |
| C35 | H57 | 1.081643 |
Solvation input
| CPCM Dielectric | -0.04492914Eh |
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 | -2099.11671877 | Eh |
| Nuclear Repulsion | 4108.61030870 | Eh |
| Electronic Energy | -6207.72702747 | Eh |
| One Electron Energy | -11051.28717045 | Eh |
| Two Electron Energy | 4843.56014298 | Eh |
| Potential Energy | -4190.91210656 | Eh |
| Kinetic Energy | 2091.79538779 | Eh |
| Virial Ratio | 2.00350002 | |
| Dispersion correction | -0.039960752 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.66733 | -31.61201 | 1.05532 |
| y | -20.05237 | 21.85087 | 1.79850 |
| z | 26.43125 | -26.24893 | 0.18232 |
| μ [Debye] | 5.32053 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11671877 | Eh |
| Final Single Point Energy | -2099.15667952 | |
| CPCM Dielectric | -0.04492914 | Eh |
| Nuclear Repulsion | 4108.6103087 | Eh |
| Dispersion correction | -0.039960752 | Eh |
Report data
This HTML file
