GENERAL INFO
| Title: | Fluvalinate-tau_CONF21_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412167 |
| 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 | 1.735695 |
| F2 | C25 | 1.336327 |
| F3 | C25 | 1.344075 |
| F4 | C25 | 1.342814 |
| O5 | C14 | 1.335481 |
| O5 | C16 | 1.430535 |
| O6 | C14 | 1.202432 |
| O7 | C26 | 1.369475 |
| O7 | C30 | 1.374143 |
| N8 | C15 | 1.368931 |
| N8 | C11 | 1.444148 |
| N8 | H44 | 1.010778 |
| N9 | C27 | 1.149963 |
| C10 | C13 | 1.524697 |
| C10 | H36 | 1.095970 |
| C10 | C12 | 1.523608 |
| C10 | C11 | 1.538317 |
| C11 | H37 | 1.092464 |
| C11 | C14 | 1.522959 |
| C12 | H38 | 1.092026 |
| C12 | H40 | 1.090367 |
| C12 | H39 | 1.089136 |
| C13 | H41 | 1.091786 |
| C13 | H42 | 1.090037 |
| C13 | H43 | 1.090899 |
| C15 | C18 | 1.402612 |
| C15 | C17 | 1.404174 |
| C16 | C19 | 1.508950 |
| C16 | H45 | 1.093941 |
| C16 | C27 | 1.462141 |
| C17 | C21 | 1.381600 |
| C18 | H46 | 1.080684 |
| C18 | C22 | 1.378240 |
| C19 | C24 | 1.390151 |
| C19 | C23 | 1.387541 |
| C20 | C22 | 1.390431 |
| C20 | C25 | 1.490327 |
| C20 | C21 | 1.387349 |
| C21 | H47 | 1.081595 |
| C22 | H48 | 1.082368 |
| C23 | H49 | 1.082795 |
| C23 | C26 | 1.386347 |
| C24 | H50 | 1.083201 |
| C24 | C28 | 1.386119 |
| C26 | C29 | 1.388590 |
| C28 | H51 | 1.081506 |
| C28 | C29 | 1.386875 |
| C29 | H52 | 1.082470 |
| C30 | C32 | 1.387373 |
| C30 | C31 | 1.389868 |
| C31 | C33 | 1.387753 |
| C31 | H53 | 1.083356 |
| C32 | C34 | 1.387609 |
| C32 | H54 | 1.082893 |
| C33 | H55 | 1.082296 |
| C33 | C35 | 1.389066 |
| C34 | C35 | 1.388518 |
| C34 | H56 | 1.082232 |
| C35 | H57 | 1.081728 |
Solvation input
| CPCM Dielectric | -0.04296008Eh |
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 | -2099.11909161 | Eh |
| Nuclear Repulsion | 4066.61699268 | Eh |
| Electronic Energy | -6165.73608430 | Eh |
| One Electron Energy | -10967.30772084 | Eh |
| Two Electron Energy | 4801.57163655 | Eh |
| Potential Energy | -4190.88793445 | Eh |
| Kinetic Energy | 2091.76884284 | Eh |
| Virial Ratio | 2.00351389 | |
| Dispersion correction | -0.038134990 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.10098 | -31.37643 | 0.72455 |
| y | -0.74927 | 2.07498 | 1.32571 |
| z | -7.12637 | 6.94707 | -0.17930 |
| μ [Debye] | 3.86706 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11909161 | Eh |
| Final Single Point Energy | -2099.1572266 | |
| CPCM Dielectric | -0.04296008 | Eh |
| Nuclear Repulsion | 4066.61699268 | Eh |
| Dispersion correction | -0.038134990 | Eh |
Report data
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