GENERAL INFO
| Title: | Acynonapyr_CONF1314_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348709 |
| 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 | 1.336986 |
| F2 | C32 | 1.337150 |
| F3 | C32 | 1.339887 |
| F4 | C33 | 1.339652 |
| F5 | C33 | 1.339060 |
| F6 | C33 | 1.335041 |
| O7 | C16 | 1.435965 |
| O7 | C20 | 1.352628 |
| O8 | C21 | 1.338173 |
| O8 | N10 | 1.415109 |
| O9 | C31 | 1.425158 |
| O9 | C22 | 1.356559 |
| N10 | C13 | 1.462179 |
| N10 | C12 | 1.458001 |
| N11 | C29 | 1.327894 |
| N11 | C21 | 1.310947 |
| C12 | C14 | 1.536985 |
| C12 | H36 | 1.092758 |
| C12 | C17 | 1.531155 |
| C13 | C18 | 1.530948 |
| C13 | C15 | 1.533773 |
| C13 | H37 | 1.091580 |
| C14 | C16 | 1.525550 |
| C14 | H39 | 1.093146 |
| C14 | H38 | 1.093439 |
| C15 | H40 | 1.093039 |
| C15 | H41 | 1.093055 |
| C15 | C16 | 1.519972 |
| C16 | H42 | 1.090440 |
| C17 | C19 | 1.526712 |
| C17 | H44 | 1.092447 |
| C17 | H43 | 1.092269 |
| C18 | H45 | 1.092406 |
| C18 | C19 | 1.526865 |
| C18 | H46 | 1.092449 |
| C19 | H48 | 1.091964 |
| C19 | H47 | 1.090871 |
| C20 | C23 | 1.387918 |
| C20 | C22 | 1.400271 |
| C21 | C24 | 1.401443 |
| C22 | C25 | 1.385891 |
| C23 | C26 | 1.383758 |
| C23 | H49 | 1.082010 |
| C24 | C28 | 1.371527 |
| C24 | H50 | 1.080825 |
| C25 | H51 | 1.082473 |
| C25 | C27 | 1.388639 |
| C26 | H52 | 1.081011 |
| C26 | C27 | 1.387160 |
| C27 | C32 | 1.496063 |
| C28 | H53 | 1.082303 |
| C28 | C30 | 1.396994 |
| C29 | H54 | 1.082935 |
| C29 | C30 | 1.381682 |
| C30 | C33 | 1.491566 |
| C31 | H56 | 1.096323 |
| C31 | C34 | 1.513616 |
| C31 | H55 | 1.095177 |
| C34 | H58 | 1.092928 |
| C34 | H57 | 1.092679 |
| C34 | C35 | 1.521887 |
| C35 | H59 | 1.089784 |
| C35 | H61 | 1.089516 |
| C35 | H60 | 1.091583 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.64957182 | Eh |
| Nuclear Repulsion | 3851.47643845 | Eh |
| Electronic Energy | -5716.12601027 | Eh |
| One Electron Energy | -10221.39861581 | Eh |
| Two Electron Energy | 4505.27260555 | Eh |
| Potential Energy | -3722.06374247 | Eh |
| Kinetic Energy | 1857.41417066 | Eh |
| Virial Ratio | 2.00389542 | |
| Dispersion correction | -0.034826620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 18.84774 | -18.69489 | 0.15285 |
| y | 43.30343 | -42.67448 | 0.62896 |
| z | -2.77121 | 2.48486 | -0.28635 |
| μ [Debye] | 1.79902 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.64957182 | Eh |
| Final Single Point Energy | -1864.68439844 | |
| Nuclear Repulsion | 3851.47643845 | Eh |
| Dispersion correction | -0.034826620 | Eh |
Report data
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