GENERAL INFO
| Title: | Acynonapyr_CONF700_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348541 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H26F6N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| F1 | C32 | 1.341748 |
| F2 | C32 | 1.343164 |
| F3 | C32 | 1.336212 |
| F4 | C33 | 1.341469 |
| F5 | C33 | 1.337248 |
| F6 | C33 | 1.341768 |
| O7 | C20 | 1.344959 |
| O7 | C16 | 1.430364 |
| O8 | N10 | 1.416676 |
| O8 | C21 | 1.343456 |
| O9 | C31 | 1.425377 |
| O9 | C22 | 1.347912 |
| N10 | C13 | 1.465391 |
| N10 | C12 | 1.468635 |
| N11 | C21 | 1.319084 |
| N11 | C29 | 1.326064 |
| C12 | C14 | 1.528952 |
| C12 | C17 | 1.530646 |
| C12 | H36 | 1.093247 |
| C13 | C18 | 1.532243 |
| C13 | H37 | 1.092115 |
| C13 | C15 | 1.530819 |
| C14 | C16 | 1.525756 |
| C14 | H39 | 1.090970 |
| C14 | H38 | 1.093794 |
| C15 | H41 | 1.093170 |
| C15 | H40 | 1.091524 |
| C15 | C16 | 1.522399 |
| C16 | H42 | 1.090874 |
| C17 | C19 | 1.529234 |
| C17 | H43 | 1.092143 |
| C17 | H44 | 1.092475 |
| C18 | C19 | 1.529342 |
| C18 | H46 | 1.092037 |
| C18 | H45 | 1.092562 |
| C19 | H48 | 1.091758 |
| C19 | H47 | 1.090326 |
| C20 | C23 | 1.385093 |
| C20 | C22 | 1.412407 |
| C21 | C24 | 1.396273 |
| C22 | C25 | 1.380387 |
| C23 | C26 | 1.391043 |
| C23 | H49 | 1.080631 |
| C24 | C28 | 1.376639 |
| C24 | H50 | 1.078373 |
| C25 | H51 | 1.081857 |
| C25 | C27 | 1.396539 |
| C26 | H52 | 1.080672 |
| C26 | C27 | 1.379535 |
| C27 | C32 | 1.490904 |
| C28 | C30 | 1.393387 |
| C28 | H53 | 1.082659 |
| C29 | H54 | 1.082561 |
| C29 | C30 | 1.383769 |
| C30 | C33 | 1.490433 |
| C31 | C34 | 1.517958 |
| C31 | H55 | 1.094303 |
| C31 | H56 | 1.090434 |
| C34 | C35 | 1.520847 |
| C34 | H57 | 1.092924 |
| C34 | H58 | 1.092536 |
| C35 | H60 | 1.090627 |
| C35 | H59 | 1.089881 |
| C35 | H61 | 1.091525 |
Solvation input
| CPCM Dielectric | -0.03755156Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.66540517 | Eh |
| Nuclear Repulsion | 3788.96648194 | Eh |
| Electronic Energy | -5653.63188711 | Eh |
| One Electron Energy | -10096.22668874 | Eh |
| Two Electron Energy | 4442.59480162 | Eh |
| Potential Energy | -3722.01665218 | Eh |
| Kinetic Energy | 1857.35124701 | Eh |
| Virial Ratio | 2.00393795 | |
| Dispersion correction | -0.032323737 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.53728 | -15.70025 | 0.83703 |
| y | 10.02878 | -10.09061 | -0.06183 |
| z | -23.12309 | 22.63445 | -0.48864 |
| μ [Debye] | 2.46858 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.66540517 | Eh |
| Final Single Point Energy | -1864.69772891 | |
| CPCM Dielectric | -0.03755156 | Eh |
| Nuclear Repulsion | 3788.96648194 | Eh |
| Dispersion correction | -0.032323737 | Eh |
Report data
This HTML file
