GENERAL INFO
| Title: | Acynonapyr_CONF134_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348707 |
| 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 | 1.339869 |
| F2 | C32 | 1.336004 |
| F3 | C32 | 1.341277 |
| F4 | C33 | 1.335941 |
| F5 | C33 | 1.339652 |
| F6 | C33 | 1.338270 |
| O7 | C20 | 1.339062 |
| O7 | C16 | 1.420638 |
| O8 | N10 | 1.413823 |
| O8 | C21 | 1.337650 |
| O9 | C22 | 1.340264 |
| O9 | C31 | 1.410298 |
| N10 | C13 | 1.461909 |
| N10 | C12 | 1.459212 |
| N11 | C29 | 1.326952 |
| N11 | C21 | 1.311682 |
| C12 | C14 | 1.535028 |
| C12 | H36 | 1.092874 |
| C12 | C17 | 1.531686 |
| C13 | C18 | 1.529882 |
| C13 | H37 | 1.091748 |
| C13 | C15 | 1.535016 |
| C14 | H39 | 1.092653 |
| C14 | C16 | 1.524310 |
| C14 | H38 | 1.092261 |
| C15 | H41 | 1.093041 |
| C15 | H40 | 1.092720 |
| C15 | C16 | 1.529168 |
| C16 | H42 | 1.093473 |
| C17 | H43 | 1.092269 |
| C17 | C19 | 1.527144 |
| C17 | H44 | 1.092460 |
| C18 | H45 | 1.092379 |
| C18 | C19 | 1.526252 |
| C18 | H46 | 1.092267 |
| C19 | H48 | 1.091864 |
| C19 | H47 | 1.091186 |
| C20 | C22 | 1.414038 |
| C20 | C23 | 1.383095 |
| C21 | C24 | 1.400771 |
| C22 | C25 | 1.379312 |
| C23 | C26 | 1.392631 |
| C23 | H49 | 1.080729 |
| C24 | C28 | 1.372014 |
| C24 | H50 | 1.080757 |
| C25 | C27 | 1.397599 |
| C25 | H51 | 1.081599 |
| C26 | C27 | 1.376490 |
| C26 | H52 | 1.080298 |
| C27 | C32 | 1.492570 |
| C28 | C30 | 1.395721 |
| C28 | H53 | 1.081811 |
| C29 | H54 | 1.083577 |
| C29 | C30 | 1.382547 |
| C30 | C33 | 1.491205 |
| C31 | H56 | 1.097511 |
| C31 | H55 | 1.098313 |
| C31 | C34 | 1.514479 |
| C34 | H58 | 1.093021 |
| C34 | C35 | 1.522188 |
| C34 | H57 | 1.092633 |
| C35 | H59 | 1.088772 |
| C35 | H60 | 1.089681 |
| C35 | H61 | 1.091428 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65364269 | Eh |
| Nuclear Repulsion | 3800.14672785 | Eh |
| Electronic Energy | -5664.80037054 | Eh |
| One Electron Energy | -10118.71922940 | Eh |
| Two Electron Energy | 4453.91885886 | Eh |
| Potential Energy | -3722.07757599 | Eh |
| Kinetic Energy | 1857.42393330 | Eh |
| Virial Ratio | 2.00389233 | |
| Dispersion correction | -0.031153629 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.81318 | -16.92644 | -0.11326 |
| y | 39.01399 | -37.81748 | 1.19651 |
| z | 0.57798 | -0.33847 | 0.23951 |
| μ [Debye] | 3.11496 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65364269 | Eh |
| Final Single Point Energy | -1864.68479631 | |
| Nuclear Repulsion | 3800.14672785 | Eh |
| Dispersion correction | -0.031153629 | Eh |
Report data
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