GENERAL INFO
| Title: | Fluvalinate-tau_CONF45_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/460171 |
| 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 | 1.735882 |
| F2 | C25 | 1.338375 |
| F3 | C25 | 1.340610 |
| F4 | C25 | 1.344956 |
| O5 | C14 | 1.334892 |
| O5 | C16 | 1.422166 |
| O6 | C14 | 1.200861 |
| O7 | C26 | 1.362475 |
| O7 | C30 | 1.369616 |
| N8 | C15 | 1.364747 |
| N8 | C11 | 1.439217 |
| N8 | H44 | 1.008697 |
| N9 | C27 | 1.148610 |
| C10 | C13 | 1.525298 |
| C10 | H36 | 1.094606 |
| C10 | C12 | 1.523996 |
| C10 | C11 | 1.542490 |
| C11 | H37 | 1.092891 |
| C11 | C14 | 1.522437 |
| C12 | H39 | 1.090498 |
| C12 | H38 | 1.091168 |
| C12 | H40 | 1.091522 |
| C13 | H41 | 1.090638 |
| C13 | H42 | 1.091329 |
| C13 | H43 | 1.091181 |
| C15 | C18 | 1.403182 |
| C15 | C17 | 1.405393 |
| C16 | C27 | 1.467017 |
| C16 | H45 | 1.092491 |
| C16 | C19 | 1.510119 |
| C17 | C21 | 1.378886 |
| C18 | H46 | 1.080493 |
| C18 | C22 | 1.379373 |
| C19 | C24 | 1.387538 |
| C19 | C23 | 1.392001 |
| C20 | C22 | 1.388363 |
| C20 | C25 | 1.489114 |
| C20 | C21 | 1.388153 |
| C21 | H47 | 1.081699 |
| C22 | H48 | 1.081956 |
| C23 | H49 | 1.083785 |
| C23 | C26 | 1.386403 |
| C24 | C28 | 1.388592 |
| C24 | H50 | 1.082096 |
| C26 | C29 | 1.389604 |
| C28 | H51 | 1.081898 |
| C28 | C29 | 1.384412 |
| C29 | H52 | 1.082490 |
| C30 | C32 | 1.387585 |
| C30 | C31 | 1.390463 |
| C31 | C33 | 1.387455 |
| C31 | H53 | 1.082933 |
| C32 | H54 | 1.081988 |
| C32 | C34 | 1.387780 |
| C33 | H55 | 1.082507 |
| C33 | C35 | 1.388802 |
| C34 | C35 | 1.387617 |
| C34 | H56 | 1.082427 |
| C35 | H57 | 1.082082 |
Solvation input
| CPCM Dielectric | -0.03813509Eh |
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 | -2099.12957244 | Eh |
| Nuclear Repulsion | 4152.92123211 | Eh |
| Electronic Energy | -6252.05080455 | Eh |
| One Electron Energy | -11140.26987489 | Eh |
| Two Electron Energy | 4888.21907034 | Eh |
| Potential Energy | -4190.93285275 | Eh |
| Kinetic Energy | 2091.80328030 | Eh |
| Virial Ratio | 2.00350238 | |
| Dispersion correction | -0.040236919 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.44926 | -34.34063 | 0.10863 |
| y | -5.17994 | 6.15979 | 0.97985 |
| z | -15.89441 | 14.18387 | -1.71054 |
| μ [Debye] | 5.01826 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.12957244 | Eh |
| Final Single Point Energy | -2099.16980936 | |
| CPCM Dielectric | -0.03813509 | Eh |
| Nuclear Repulsion | 4152.92123211 | Eh |
| Dispersion correction | -0.040236919 | Eh |
Report data
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