GENERAL INFO
| Title: | Acynonapyr_CONF128_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348711 |
| 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 | 1.335882 |
| F2 | C32 | 1.341327 |
| F3 | C32 | 1.340495 |
| F4 | C33 | 1.335506 |
| F5 | C33 | 1.339279 |
| F6 | C33 | 1.339650 |
| O7 | C16 | 1.420842 |
| O7 | C20 | 1.339418 |
| O8 | C21 | 1.340546 |
| O8 | N10 | 1.413456 |
| O9 | C22 | 1.340652 |
| O9 | C31 | 1.410516 |
| N10 | C12 | 1.460187 |
| N10 | C13 | 1.457652 |
| N11 | C29 | 1.327812 |
| N11 | C21 | 1.311207 |
| C12 | C17 | 1.532099 |
| C12 | H36 | 1.091872 |
| C12 | C14 | 1.533973 |
| C13 | C18 | 1.531155 |
| C13 | H37 | 1.092737 |
| C13 | C15 | 1.536839 |
| C14 | H39 | 1.092596 |
| C14 | H38 | 1.092846 |
| C14 | C16 | 1.522172 |
| C15 | H40 | 1.093302 |
| C15 | C16 | 1.527657 |
| C15 | H41 | 1.093005 |
| C16 | H42 | 1.092435 |
| C17 | H43 | 1.092217 |
| C17 | C19 | 1.528204 |
| C17 | H44 | 1.092279 |
| C18 | H46 | 1.092443 |
| C18 | H45 | 1.092263 |
| C18 | C19 | 1.527094 |
| C19 | H48 | 1.091866 |
| C19 | H47 | 1.091073 |
| C20 | C23 | 1.383644 |
| C20 | C22 | 1.414592 |
| C21 | C24 | 1.400893 |
| C22 | C25 | 1.379768 |
| C23 | C26 | 1.393033 |
| C23 | H49 | 1.080787 |
| C24 | C28 | 1.372066 |
| C24 | H50 | 1.080882 |
| C25 | C27 | 1.397920 |
| C25 | H51 | 1.081525 |
| C26 | H52 | 1.080270 |
| C26 | C27 | 1.376744 |
| C27 | C32 | 1.493650 |
| C28 | H53 | 1.082300 |
| C28 | C30 | 1.396834 |
| C29 | H54 | 1.083133 |
| C29 | C30 | 1.381987 |
| C30 | C33 | 1.492399 |
| C31 | H56 | 1.097506 |
| C31 | C34 | 1.514476 |
| C31 | H55 | 1.098351 |
| C34 | H58 | 1.093118 |
| C34 | H57 | 1.092694 |
| C34 | C35 | 1.521948 |
| C35 | H59 | 1.091294 |
| C35 | H61 | 1.089593 |
| C35 | H60 | 1.088712 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65372342 | Eh |
| Nuclear Repulsion | 3778.31699706 | Eh |
| Electronic Energy | -5642.97072048 | Eh |
| One Electron Energy | -10075.06638522 | Eh |
| Two Electron Energy | 4432.09566474 | Eh |
| Potential Energy | -3722.04965872 | Eh |
| Kinetic Energy | 1857.39593530 | Eh |
| Virial Ratio | 2.00390751 | |
| Dispersion correction | -0.031053809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 13.78557 | -14.02595 | -0.24038 |
| y | 13.36968 | -13.29673 | 0.07296 |
| z | -0.14124 | 0.16302 | 0.02178 |
| μ [Debye] | 0.64092 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65372342 | Eh |
| Final Single Point Energy | -1864.68477723 | |
| Nuclear Repulsion | 3778.31699706 | Eh |
| Dispersion correction | -0.031053809 | Eh |
Report data
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