GENERAL INFO
| Title: | Fluvalinate-tau_CONF24_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/418981 |
| 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 | 1.735817 |
| F2 | C25 | 1.338335 |
| F3 | C25 | 1.341117 |
| F4 | C25 | 1.342858 |
| O5 | C16 | 1.431623 |
| O5 | C14 | 1.336259 |
| O6 | C14 | 1.202105 |
| O7 | C26 | 1.370811 |
| O7 | C30 | 1.373092 |
| N8 | C15 | 1.369730 |
| N8 | C11 | 1.443624 |
| N8 | H44 | 1.009493 |
| N9 | C27 | 1.149837 |
| C10 | H36 | 1.093904 |
| C10 | C13 | 1.525182 |
| C10 | C12 | 1.523824 |
| C10 | C11 | 1.541904 |
| C11 | H37 | 1.092017 |
| C11 | C14 | 1.524315 |
| C12 | H39 | 1.090738 |
| C12 | H40 | 1.090139 |
| C12 | H38 | 1.091080 |
| C13 | H43 | 1.091199 |
| C13 | H42 | 1.090236 |
| C13 | H41 | 1.091136 |
| C15 | C18 | 1.400047 |
| C15 | C17 | 1.405771 |
| C16 | H45 | 1.093821 |
| C16 | C27 | 1.461385 |
| C16 | C19 | 1.509298 |
| C17 | C21 | 1.377241 |
| C18 | H46 | 1.081159 |
| C18 | C22 | 1.381123 |
| C19 | C23 | 1.385917 |
| C19 | C24 | 1.391998 |
| C20 | C22 | 1.385950 |
| C20 | C25 | 1.487898 |
| C20 | C21 | 1.390640 |
| C21 | H47 | 1.082698 |
| C22 | H48 | 1.080379 |
| C23 | H49 | 1.082854 |
| C23 | C26 | 1.388766 |
| C24 | H50 | 1.083235 |
| C24 | C28 | 1.384704 |
| C26 | C29 | 1.385087 |
| C28 | H51 | 1.081589 |
| C28 | C29 | 1.388466 |
| C29 | H52 | 1.082444 |
| C30 | C31 | 1.389685 |
| C30 | C32 | 1.389454 |
| C31 | H53 | 1.082676 |
| C31 | C33 | 1.386393 |
| C32 | C34 | 1.388288 |
| C32 | H54 | 1.081427 |
| C33 | H55 | 1.081971 |
| C33 | C35 | 1.388882 |
| C34 | H56 | 1.082395 |
| C34 | C35 | 1.386947 |
| C35 | H57 | 1.081595 |
Solvation input
| CPCM Dielectric | -0.04241062Eh |
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 | -2099.11806906 | Eh |
| Nuclear Repulsion | 4167.78480112 | Eh |
| Electronic Energy | -6266.90287018 | Eh |
| One Electron Energy | -11169.75666567 | Eh |
| Two Electron Energy | 4902.85379549 | Eh |
| Potential Energy | -4190.91201011 | Eh |
| Kinetic Energy | 2091.79394105 | Eh |
| Virial Ratio | 2.00350136 | |
| Dispersion correction | -0.041425428 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 35.51757 | -34.17825 | 1.33933 |
| y | -3.24595 | 4.57098 | 1.32503 |
| z | -15.62554 | 15.31587 | -0.30967 |
| μ [Debye] | 4.85303 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11806906 | Eh |
| Final Single Point Energy | -2099.15949449 | |
| CPCM Dielectric | -0.04241062 | Eh |
| Nuclear Repulsion | 4167.78480112 | Eh |
| Dispersion correction | -0.041425428 | Eh |
Report data
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