GENERAL INFO
| Title: | Fluvalinate-tau_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412206 |
| 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 | 1.736167 |
| F2 | C25 | 1.343895 |
| F3 | C25 | 1.340778 |
| F4 | C25 | 1.336533 |
| O5 | C14 | 1.335950 |
| O5 | C16 | 1.420410 |
| O6 | C14 | 1.200686 |
| O7 | C26 | 1.361762 |
| O7 | C30 | 1.369061 |
| N8 | C11 | 1.442356 |
| N8 | C15 | 1.366511 |
| N8 | H44 | 1.010022 |
| N9 | C27 | 1.148591 |
| C10 | C13 | 1.524660 |
| C10 | C11 | 1.541656 |
| C10 | C12 | 1.525071 |
| C10 | H36 | 1.096167 |
| C11 | H37 | 1.094182 |
| C11 | C14 | 1.524300 |
| C12 | H38 | 1.092160 |
| C12 | H39 | 1.089749 |
| C12 | H40 | 1.090760 |
| C13 | H41 | 1.091808 |
| C13 | H42 | 1.090492 |
| C13 | H43 | 1.090475 |
| C15 | C18 | 1.402488 |
| C15 | C17 | 1.404690 |
| C16 | C27 | 1.470071 |
| C16 | H45 | 1.093942 |
| C16 | C19 | 1.506545 |
| C17 | C21 | 1.379964 |
| C18 | H46 | 1.081419 |
| C18 | C22 | 1.379826 |
| C19 | C24 | 1.386151 |
| C19 | C23 | 1.390854 |
| C20 | C25 | 1.490792 |
| C20 | C22 | 1.389698 |
| C20 | C21 | 1.388667 |
| C21 | H47 | 1.081835 |
| C22 | H48 | 1.082444 |
| C23 | H49 | 1.084178 |
| C23 | C26 | 1.386260 |
| C24 | H50 | 1.082470 |
| C24 | C28 | 1.388481 |
| C26 | C29 | 1.391085 |
| C28 | H51 | 1.081912 |
| C28 | C29 | 1.383877 |
| C29 | H52 | 1.082770 |
| C30 | C32 | 1.387822 |
| C30 | C31 | 1.389799 |
| C31 | H53 | 1.082857 |
| C31 | C33 | 1.387950 |
| C32 | C34 | 1.386769 |
| C32 | H54 | 1.082727 |
| C33 | C35 | 1.388274 |
| C33 | H55 | 1.082046 |
| C34 | H56 | 1.082439 |
| C34 | C35 | 1.388051 |
| C35 | H57 | 1.081541 |
Solvation input
| CPCM Dielectric | -0.03708027Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2099.13251593 | Eh |
| Nuclear Repulsion | 4131.68023580 | Eh |
| Electronic Energy | -6230.81275173 | Eh |
| One Electron Energy | -11098.45933721 | Eh |
| Two Electron Energy | 4867.64658548 | Eh |
| Potential Energy | -4190.92647034 | Eh |
| Kinetic Energy | 2091.79395441 | Eh |
| Virial Ratio | 2.00350826 | |
| Dispersion correction | -0.039198118 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 37.10087 | -34.73997 | 2.36090 |
| y | -3.25398 | 2.92248 | -0.33151 |
| z | -17.14425 | 14.74925 | -2.39501 |
| μ [Debye] | 8.58955 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.13251593 | Eh |
| Final Single Point Energy | -2099.17171405 | |
| CPCM Dielectric | -0.03708027 | Eh |
| Nuclear Repulsion | 4131.6802358 | Eh |
| Dispersion correction | -0.039198118 | Eh |
Report data
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