GENERAL INFO
| Title: | Acynonapyr_CONF127_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348712 |
| 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 | 1.341142 |
| F2 | C32 | 1.335721 |
| F3 | C32 | 1.340677 |
| F4 | C33 | 1.334907 |
| F5 | C33 | 1.339951 |
| F6 | C33 | 1.339329 |
| O7 | C20 | 1.338763 |
| O7 | C16 | 1.420890 |
| O8 | C21 | 1.339810 |
| O8 | N10 | 1.413718 |
| O9 | C22 | 1.340712 |
| O9 | C31 | 1.410998 |
| N10 | C12 | 1.457631 |
| N10 | C13 | 1.461311 |
| N11 | C21 | 1.310788 |
| N11 | C29 | 1.328269 |
| C12 | H36 | 1.092759 |
| C12 | C17 | 1.531757 |
| C12 | C14 | 1.537620 |
| C13 | C15 | 1.534220 |
| C13 | C18 | 1.530994 |
| C13 | H37 | 1.091762 |
| C14 | H39 | 1.092940 |
| C14 | C16 | 1.528094 |
| C14 | H38 | 1.092855 |
| C15 | H40 | 1.092603 |
| C15 | H41 | 1.092901 |
| C15 | C16 | 1.523713 |
| C16 | H42 | 1.093628 |
| C17 | H43 | 1.092555 |
| C17 | H44 | 1.092258 |
| C17 | C19 | 1.527540 |
| C18 | C19 | 1.527584 |
| C18 | H46 | 1.092199 |
| C18 | H45 | 1.092239 |
| C19 | H48 | 1.091910 |
| C19 | H47 | 1.091071 |
| C20 | C23 | 1.383417 |
| C20 | C22 | 1.414615 |
| C21 | C24 | 1.401110 |
| C22 | C25 | 1.379593 |
| C23 | H49 | 1.080873 |
| C23 | C26 | 1.393423 |
| C24 | H50 | 1.080810 |
| C24 | C28 | 1.371641 |
| C25 | H51 | 1.081453 |
| C25 | C27 | 1.397813 |
| C26 | C27 | 1.376719 |
| C26 | H52 | 1.080352 |
| C27 | C32 | 1.493939 |
| C28 | H53 | 1.082398 |
| C28 | C30 | 1.397071 |
| C29 | C30 | 1.381674 |
| C29 | H54 | 1.083033 |
| C30 | C33 | 1.492072 |
| C31 | H56 | 1.097426 |
| C31 | C34 | 1.514181 |
| C31 | H55 | 1.098483 |
| C34 | H58 | 1.093057 |
| C34 | H57 | 1.092525 |
| C34 | C35 | 1.521955 |
| C35 | H60 | 1.089692 |
| C35 | H59 | 1.088905 |
| C35 | H61 | 1.091450 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65405180 | Eh |
| Nuclear Repulsion | 3781.05403681 | Eh |
| Electronic Energy | -5645.70808861 | Eh |
| One Electron Energy | -10080.53608424 | Eh |
| Two Electron Energy | 4434.82799563 | Eh |
| Potential Energy | -3722.04771744 | Eh |
| Kinetic Energy | 1857.39366565 | Eh |
| Virial Ratio | 2.00390891 | |
| Dispersion correction | -0.031016371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.20108 | -12.43496 | -0.23388 |
| y | 2.46864 | -2.41714 | 0.05151 |
| z | -11.47788 | 11.33795 | -0.13993 |
| μ [Debye] | 0.70502 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6540518 | Eh |
| Final Single Point Energy | -1864.68506817 | |
| Nuclear Repulsion | 3781.05403681 | Eh |
| Dispersion correction | -0.031016371 | Eh |
Report data
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