GENERAL INFO
| Title: | Fluvalinate-tau_CONF76_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460180 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C26H22ClF3N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C17 | 1.736304 |
| F2 | C25 | 1.342180 |
| F3 | C25 | 1.336899 |
| F4 | C25 | 1.344052 |
| O5 | C16 | 1.424934 |
| O5 | C14 | 1.333958 |
| O6 | C14 | 1.201172 |
| O7 | C30 | 1.370246 |
| O7 | C26 | 1.362605 |
| N8 | C11 | 1.438460 |
| N8 | H44 | 1.008473 |
| N8 | C15 | 1.363765 |
| N9 | C27 | 1.148771 |
| C10 | H36 | 1.094610 |
| C10 | C11 | 1.544593 |
| C10 | C13 | 1.525536 |
| C10 | C12 | 1.523687 |
| C11 | H37 | 1.093606 |
| C11 | C14 | 1.522743 |
| C12 | H38 | 1.090624 |
| C12 | H39 | 1.091182 |
| C12 | H40 | 1.091144 |
| C13 | H43 | 1.091642 |
| C13 | H42 | 1.090530 |
| C13 | H41 | 1.091601 |
| C15 | C17 | 1.406479 |
| C15 | C18 | 1.402297 |
| C16 | C19 | 1.508798 |
| C16 | C27 | 1.466558 |
| C16 | H45 | 1.092145 |
| C17 | C21 | 1.376975 |
| C18 | C22 | 1.381640 |
| C18 | H46 | 1.081550 |
| C19 | C23 | 1.388049 |
| C19 | C24 | 1.390800 |
| C20 | C25 | 1.489541 |
| C20 | C22 | 1.387391 |
| C20 | C21 | 1.390223 |
| C21 | H47 | 1.082576 |
| C22 | H48 | 1.081448 |
| C23 | H49 | 1.082232 |
| C23 | C26 | 1.389245 |
| C24 | C28 | 1.385475 |
| C24 | H50 | 1.082957 |
| C26 | C29 | 1.387911 |
| C28 | H51 | 1.081546 |
| C28 | C29 | 1.385813 |
| C29 | H52 | 1.082692 |
| C30 | C32 | 1.390279 |
| C30 | C31 | 1.387035 |
| C31 | H53 | 1.082961 |
| C31 | C33 | 1.387655 |
| C32 | H54 | 1.083297 |
| C32 | C34 | 1.387110 |
| C33 | C35 | 1.387948 |
| C33 | H55 | 1.082416 |
| C34 | H56 | 1.082461 |
| C34 | C35 | 1.388713 |
| C35 | H57 | 1.082040 |
Solvation input
| CPCM Dielectric | -0.03815999Eh |
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 | -2099.12951212 | Eh |
| Nuclear Repulsion | 4093.54300910 | Eh |
| Electronic Energy | -6192.67252122 | Eh |
| One Electron Energy | -11021.18560044 | Eh |
| Two Electron Energy | 4828.51307922 | Eh |
| Potential Energy | -4190.93369837 | Eh |
| Kinetic Energy | 2091.80418625 | Eh |
| Virial Ratio | 2.00350192 | |
| Dispersion correction | -0.039410765 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.64480 | -31.60638 | 1.03843 |
| y | -20.62809 | 22.25468 | 1.62659 |
| z | 26.32026 | -26.09716 | 0.22309 |
| μ [Debye] | 4.93784 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12951212 | Eh |
| Final Single Point Energy | -2099.16892288 | |
| CPCM Dielectric | -0.03815999 | Eh |
| Nuclear Repulsion | 4093.5430091 | Eh |
| Dispersion correction | -0.039410765 | Eh |
Report data
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