GENERAL INFO
| Title: | Fluvalinate-tau_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/412151 |
| 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 | 1.736786 |
| F2 | C25 | 1.343765 |
| F3 | C25 | 1.341550 |
| F4 | C25 | 1.336667 |
| O5 | C14 | 1.331704 |
| O5 | C16 | 1.421965 |
| O6 | C14 | 1.203994 |
| O7 | C30 | 1.368972 |
| O7 | C26 | 1.364920 |
| N8 | H44 | 1.009072 |
| N8 | C11 | 1.440386 |
| N8 | C15 | 1.365681 |
| N9 | C27 | 1.150522 |
| C10 | C12 | 1.522702 |
| C10 | H36 | 1.093849 |
| C10 | C11 | 1.545825 |
| C10 | C13 | 1.526831 |
| C11 | H37 | 1.093697 |
| C11 | C14 | 1.523168 |
| C12 | H39 | 1.091018 |
| C12 | H38 | 1.090420 |
| C12 | H40 | 1.090067 |
| C13 | H43 | 1.091902 |
| C13 | H41 | 1.093114 |
| C13 | H42 | 1.090285 |
| C15 | C18 | 1.403104 |
| C15 | C17 | 1.403576 |
| C16 | C27 | 1.468562 |
| C16 | H45 | 1.093743 |
| C16 | C19 | 1.507383 |
| C17 | C21 | 1.379316 |
| C18 | H46 | 1.081769 |
| C18 | C22 | 1.379186 |
| C19 | C24 | 1.385396 |
| C19 | C23 | 1.390912 |
| C20 | C22 | 1.390813 |
| C20 | C25 | 1.488248 |
| C20 | C21 | 1.386438 |
| C21 | H47 | 1.081315 |
| C22 | H48 | 1.082636 |
| C23 | C26 | 1.383482 |
| C23 | H49 | 1.084928 |
| C24 | C28 | 1.389774 |
| C24 | H50 | 1.082205 |
| C26 | C29 | 1.391439 |
| C28 | H51 | 1.081400 |
| C28 | C29 | 1.384637 |
| C29 | H52 | 1.082679 |
| C30 | C32 | 1.388594 |
| C30 | C31 | 1.389593 |
| C31 | H53 | 1.083139 |
| C31 | C33 | 1.388308 |
| C32 | H54 | 1.083040 |
| C32 | C34 | 1.386696 |
| C33 | C35 | 1.388536 |
| C33 | H55 | 1.082240 |
| C34 | C35 | 1.388984 |
| C34 | H56 | 1.082422 |
| C35 | H57 | 1.081685 |
Solvation input
| CPCM Dielectric | -0.04648236Eh |
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 | -2099.11770695 | Eh |
| Nuclear Repulsion | 4143.41005907 | Eh |
| Electronic Energy | -6242.52776602 | Eh |
| One Electron Energy | -11121.81114325 | Eh |
| Two Electron Energy | 4879.28337723 | Eh |
| Potential Energy | -4190.91044504 | Eh |
| Kinetic Energy | 2091.79273809 | Eh |
| Virial Ratio | 2.00350177 | |
| Dispersion correction | -0.039659405 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 32.96876 | -31.65730 | 1.31146 |
| y | -1.26734 | 1.54583 | 0.27849 |
| z | -17.83856 | 14.36399 | -3.47457 |
| μ [Debye] | 9.46633 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2099.11770695 | Eh |
| Final Single Point Energy | -2099.15736635 | |
| CPCM Dielectric | -0.04648236 | Eh |
| Nuclear Repulsion | 4143.41005907 | Eh |
| Dispersion correction | -0.039659405 | Eh |
Report data
This HTML file
