GENERAL INFO
| Title: | Acynonapyr_CONF685_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348668 |
| 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 | 1.340432 |
| F2 | C32 | 1.334828 |
| F3 | C32 | 1.341216 |
| F4 | C33 | 1.339774 |
| F5 | C33 | 1.335333 |
| F6 | C33 | 1.338883 |
| O7 | C20 | 1.340093 |
| O7 | C16 | 1.418176 |
| O8 | N10 | 1.407702 |
| O8 | C21 | 1.345934 |
| O9 | C31 | 1.413745 |
| O9 | C22 | 1.342076 |
| N10 | C13 | 1.462888 |
| N10 | C12 | 1.464142 |
| N11 | C21 | 1.315062 |
| N11 | C29 | 1.322443 |
| C12 | C14 | 1.530775 |
| C12 | C17 | 1.532745 |
| C12 | H36 | 1.093732 |
| C13 | C18 | 1.532240 |
| C13 | H37 | 1.093083 |
| C13 | C15 | 1.529691 |
| C14 | C16 | 1.528622 |
| C14 | H39 | 1.091667 |
| C14 | H38 | 1.093443 |
| C15 | H41 | 1.092894 |
| C15 | H40 | 1.091852 |
| C15 | C16 | 1.524626 |
| C16 | H42 | 1.093795 |
| C17 | H43 | 1.092876 |
| C17 | H44 | 1.091905 |
| C17 | C19 | 1.529872 |
| C18 | H46 | 1.092703 |
| C18 | C19 | 1.529423 |
| C18 | H45 | 1.091971 |
| C19 | H48 | 1.091657 |
| C19 | H47 | 1.091139 |
| C20 | C23 | 1.383419 |
| C20 | C22 | 1.414148 |
| C21 | C24 | 1.397706 |
| C22 | C25 | 1.379696 |
| C23 | C26 | 1.392541 |
| C23 | H49 | 1.080739 |
| C24 | H50 | 1.078382 |
| C24 | C28 | 1.377487 |
| C25 | H51 | 1.081323 |
| C25 | C27 | 1.396384 |
| C26 | C27 | 1.376732 |
| C26 | H52 | 1.080283 |
| C27 | C32 | 1.493258 |
| C28 | H53 | 1.082570 |
| C28 | C30 | 1.392311 |
| C29 | H54 | 1.083312 |
| C29 | C30 | 1.385698 |
| C30 | C33 | 1.492564 |
| C31 | C34 | 1.521012 |
| C31 | H55 | 1.096432 |
| C31 | H56 | 1.091282 |
| C34 | C35 | 1.521638 |
| C34 | H57 | 1.093609 |
| C34 | H58 | 1.092632 |
| C35 | H59 | 1.089312 |
| C35 | H61 | 1.089454 |
| C35 | H60 | 1.091199 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65183327 | Eh |
| Nuclear Repulsion | 3775.78152238 | Eh |
| Electronic Energy | -5640.43335565 | Eh |
| One Electron Energy | -10069.41947965 | Eh |
| Two Electron Energy | 4428.98612400 | Eh |
| Potential Energy | -3722.05667329 | Eh |
| Kinetic Energy | 1857.40484002 | Eh |
| Virial Ratio | 2.00390168 | |
| Dispersion correction | -0.031974884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.20284 | -16.74833 | 0.45450 |
| y | 9.81002 | -9.70792 | 0.10210 |
| z | -20.46321 | 19.75123 | -0.71198 |
| μ [Debye] | 2.16263 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65183327 | Eh |
| Final Single Point Energy | -1864.68380816 | |
| Nuclear Repulsion | 3775.78152238 | Eh |
| Dispersion correction | -0.031974884 | Eh |
Report data
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