GENERAL INFO
| Title: | Fluvalinate-tau_CONF64_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412152 |
| 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 | 1.735684 |
| F2 | C25 | 1.345601 |
| F3 | C25 | 1.338094 |
| F4 | C25 | 1.339777 |
| O5 | C16 | 1.423630 |
| O5 | C14 | 1.337130 |
| O6 | C14 | 1.202131 |
| O7 | C26 | 1.366867 |
| O7 | C30 | 1.375454 |
| N8 | H44 | 1.010095 |
| N8 | C15 | 1.365995 |
| N8 | C11 | 1.443658 |
| N9 | C27 | 1.150268 |
| C10 | C12 | 1.523464 |
| C10 | C11 | 1.537830 |
| C10 | H36 | 1.095396 |
| C10 | C13 | 1.523923 |
| C11 | H37 | 1.093048 |
| C11 | C14 | 1.521388 |
| C12 | H39 | 1.090672 |
| C12 | H40 | 1.092134 |
| C12 | H38 | 1.089572 |
| C13 | H42 | 1.091831 |
| C13 | H41 | 1.091425 |
| C13 | H43 | 1.090060 |
| C15 | C18 | 1.401327 |
| C15 | C17 | 1.406693 |
| C16 | C27 | 1.465646 |
| C16 | C19 | 1.510154 |
| C16 | H45 | 1.092604 |
| C17 | C21 | 1.377897 |
| C18 | H46 | 1.080468 |
| C18 | C22 | 1.381011 |
| C19 | C24 | 1.391897 |
| C19 | C23 | 1.385971 |
| C20 | C25 | 1.490075 |
| C20 | C22 | 1.387755 |
| C20 | C21 | 1.390473 |
| C21 | H47 | 1.082361 |
| C22 | H48 | 1.081427 |
| C23 | H49 | 1.083186 |
| C23 | C26 | 1.389496 |
| C24 | H50 | 1.082766 |
| C24 | C28 | 1.384295 |
| C26 | C29 | 1.387867 |
| C28 | H51 | 1.081698 |
| C28 | C29 | 1.387384 |
| C29 | H52 | 1.081628 |
| C30 | C32 | 1.386080 |
| C30 | C31 | 1.389193 |
| C31 | C33 | 1.387015 |
| C31 | H53 | 1.082666 |
| C32 | H54 | 1.082520 |
| C32 | C34 | 1.388288 |
| C33 | C35 | 1.389058 |
| C33 | H55 | 1.082031 |
| C34 | H56 | 1.081914 |
| C34 | C35 | 1.387717 |
| C35 | H57 | 1.081633 |
Solvation input
| CPCM Dielectric | -0.04427236Eh |
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 | -2099.11793558 | Eh |
| Nuclear Repulsion | 4080.96203154 | Eh |
| Electronic Energy | -6180.07996713 | Eh |
| One Electron Energy | -10996.18388254 | Eh |
| Two Electron Energy | 4816.10391541 | Eh |
| Potential Energy | -4190.90088747 | Eh |
| Kinetic Energy | 2091.78295189 | Eh |
| Virial Ratio | 2.00350657 | |
| Dispersion correction | -0.039163116 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.24240 | -26.58894 | 0.65347 |
| y | -5.98862 | 8.08778 | 2.09916 |
| z | 17.81203 | -18.97481 | -1.16278 |
| μ [Debye] | 6.32166 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11793558 | Eh |
| Final Single Point Energy | -2099.1570987 | |
| CPCM Dielectric | -0.04427236 | Eh |
| Nuclear Repulsion | 4080.96203154 | Eh |
| Dispersion correction | -0.039163116 | Eh |
Report data
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