GENERAL INFO
| Title: | Acynonapyr_CONF530_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348672 |
| 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 | 1.340404 |
| F2 | C32 | 1.340357 |
| F3 | C32 | 1.334519 |
| F4 | C33 | 1.339801 |
| F5 | C33 | 1.339426 |
| F6 | C33 | 1.334735 |
| O7 | C20 | 1.348795 |
| O7 | C16 | 1.430249 |
| O8 | C21 | 1.346286 |
| O8 | N10 | 1.407463 |
| O9 | C31 | 1.413855 |
| O9 | C22 | 1.347125 |
| N10 | C12 | 1.461168 |
| N10 | C13 | 1.459620 |
| N11 | C21 | 1.315147 |
| N11 | C29 | 1.322698 |
| C12 | C14 | 1.533202 |
| C12 | C17 | 1.530791 |
| C12 | H36 | 1.093190 |
| C13 | C18 | 1.532077 |
| C13 | H37 | 1.093125 |
| C13 | C15 | 1.536874 |
| C14 | H39 | 1.092838 |
| C14 | H38 | 1.092534 |
| C14 | C16 | 1.525128 |
| C15 | H41 | 1.093546 |
| C15 | H40 | 1.093258 |
| C15 | C16 | 1.524299 |
| C16 | H42 | 1.089818 |
| C17 | H43 | 1.092074 |
| C17 | H44 | 1.093024 |
| C17 | C19 | 1.526624 |
| C18 | C19 | 1.528133 |
| C18 | H46 | 1.092427 |
| C18 | H45 | 1.092901 |
| C19 | H48 | 1.091985 |
| C19 | H47 | 1.090296 |
| C20 | C23 | 1.384003 |
| C20 | C22 | 1.408562 |
| C21 | C24 | 1.397890 |
| C22 | C25 | 1.386380 |
| C23 | C26 | 1.387478 |
| C23 | H49 | 1.081915 |
| C24 | C28 | 1.376514 |
| C24 | H50 | 1.077931 |
| C25 | C27 | 1.393789 |
| C25 | H51 | 1.081377 |
| C26 | C27 | 1.380949 |
| C26 | H52 | 1.080221 |
| C27 | C32 | 1.496603 |
| C28 | C30 | 1.391639 |
| C28 | H53 | 1.082501 |
| C29 | C30 | 1.385675 |
| C29 | H54 | 1.083393 |
| C30 | C33 | 1.491512 |
| C31 | H56 | 1.096524 |
| C31 | C34 | 1.514392 |
| C31 | H55 | 1.097599 |
| C34 | H58 | 1.092753 |
| C34 | C35 | 1.522063 |
| C34 | H57 | 1.092779 |
| C35 | H61 | 1.091153 |
| C35 | H60 | 1.089675 |
| C35 | H59 | 1.088979 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65152042 | Eh |
| Nuclear Repulsion | 3845.21112320 | Eh |
| Electronic Energy | -5709.86264363 | Eh |
| One Electron Energy | -10208.57101078 | Eh |
| Two Electron Energy | 4498.70836715 | Eh |
| Potential Energy | -3722.04327051 | Eh |
| Kinetic Energy | 1857.39175009 | Eh |
| Virial Ratio | 2.00390858 | |
| Dispersion correction | -0.034540968 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.82459 | -22.47072 | 0.35387 |
| y | 58.72170 | -56.12222 | 2.59947 |
| z | 4.35448 | -4.54345 | -0.18896 |
| μ [Debye] | 6.68555 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65152042 | Eh |
| Final Single Point Energy | -1864.68606139 | |
| Nuclear Repulsion | 3845.2111232 | Eh |
| Dispersion correction | -0.034540968 | Eh |
Report data
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