GENERAL INFO
| Title: | Acynonapyr_CONF1187_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348715 |
| 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 | 1.339767 |
| F2 | C32 | 1.338957 |
| F3 | C32 | 1.334773 |
| F4 | C33 | 1.335215 |
| F5 | C33 | 1.340101 |
| F6 | C33 | 1.338330 |
| O7 | C16 | 1.429920 |
| O7 | C20 | 1.353897 |
| O8 | C21 | 1.342901 |
| O8 | N10 | 1.409539 |
| O9 | C31 | 1.412802 |
| O9 | C22 | 1.342673 |
| N10 | C12 | 1.462902 |
| N10 | C13 | 1.466566 |
| N11 | C21 | 1.315968 |
| N11 | C29 | 1.321099 |
| C12 | C14 | 1.530771 |
| C12 | C17 | 1.534547 |
| C12 | H36 | 1.093067 |
| C13 | H37 | 1.094421 |
| C13 | C15 | 1.530429 |
| C13 | C18 | 1.532271 |
| C14 | C16 | 1.519096 |
| C14 | H39 | 1.092108 |
| C14 | H38 | 1.093667 |
| C15 | H41 | 1.093982 |
| C15 | C16 | 1.524965 |
| C15 | H40 | 1.092647 |
| C16 | H42 | 1.090957 |
| C17 | H43 | 1.092837 |
| C17 | H44 | 1.091664 |
| C17 | C19 | 1.530923 |
| C18 | C19 | 1.530628 |
| C18 | H46 | 1.092715 |
| C18 | H45 | 1.091633 |
| C19 | H48 | 1.091709 |
| C19 | H47 | 1.091009 |
| C20 | C23 | 1.381110 |
| C20 | C22 | 1.408115 |
| C21 | C24 | 1.397334 |
| C22 | C25 | 1.386333 |
| C23 | C26 | 1.389696 |
| C23 | H49 | 1.082157 |
| C24 | H50 | 1.078635 |
| C24 | C28 | 1.377822 |
| C25 | H51 | 1.081278 |
| C25 | C27 | 1.393941 |
| C26 | C27 | 1.381894 |
| C26 | H52 | 1.080378 |
| C27 | C32 | 1.498954 |
| C28 | C30 | 1.391548 |
| C28 | H53 | 1.082386 |
| C29 | C30 | 1.385806 |
| C29 | H54 | 1.083509 |
| C30 | C33 | 1.490675 |
| C31 | H55 | 1.098065 |
| C31 | C34 | 1.513866 |
| C31 | H56 | 1.096685 |
| C34 | H58 | 1.092914 |
| C34 | H57 | 1.092547 |
| C34 | C35 | 1.521509 |
| C35 | H60 | 1.091576 |
| C35 | H61 | 1.089647 |
| C35 | H59 | 1.089554 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65222003 | Eh |
| Nuclear Repulsion | 3824.74022831 | Eh |
| Electronic Energy | -5689.39244834 | Eh |
| One Electron Energy | -10167.32030803 | Eh |
| Two Electron Energy | 4477.92785969 | Eh |
| Potential Energy | -3722.05628852 | Eh |
| Kinetic Energy | 1857.40406849 | Eh |
| Virial Ratio | 2.00390230 | |
| Dispersion correction | -0.034403236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.76880 | -23.76262 | 1.00618 |
| y | 44.98052 | -43.95917 | 1.02135 |
| z | 8.80903 | -8.44954 | 0.35948 |
| μ [Debye] | 3.75704 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65222003 | Eh |
| Final Single Point Energy | -1864.68662327 | |
| Nuclear Repulsion | 3824.74022831 | Eh |
| Dispersion correction | -0.034403236 | Eh |
Report data
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