GENERAL INFO
| Title: | Acynonapyr_CONF146_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348700 |
| 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 | 1.341412 |
| F2 | C32 | 1.335507 |
| F3 | C32 | 1.340413 |
| F4 | C33 | 1.339520 |
| F5 | C33 | 1.339683 |
| F6 | C33 | 1.335166 |
| O7 | C20 | 1.339303 |
| O7 | C16 | 1.420918 |
| O8 | N10 | 1.413993 |
| O8 | C21 | 1.339821 |
| O9 | C22 | 1.341210 |
| O9 | C31 | 1.410280 |
| N10 | C12 | 1.461149 |
| N10 | C13 | 1.458162 |
| N11 | C29 | 1.328154 |
| N11 | C21 | 1.311123 |
| C12 | C17 | 1.531809 |
| C12 | H36 | 1.091875 |
| C12 | C14 | 1.534819 |
| C13 | C18 | 1.531569 |
| C13 | H37 | 1.092720 |
| C13 | C15 | 1.536931 |
| C14 | H39 | 1.092589 |
| C14 | H38 | 1.092811 |
| C14 | C16 | 1.522347 |
| C15 | H40 | 1.093011 |
| C15 | C16 | 1.527657 |
| C15 | H41 | 1.092914 |
| C16 | H42 | 1.092830 |
| C17 | H43 | 1.092227 |
| C17 | C19 | 1.528115 |
| C17 | H44 | 1.092239 |
| C18 | H46 | 1.092562 |
| C18 | H45 | 1.092260 |
| C18 | C19 | 1.527520 |
| C19 | H48 | 1.091882 |
| C19 | H47 | 1.090882 |
| C20 | C22 | 1.414605 |
| C20 | C23 | 1.383817 |
| C21 | C24 | 1.401064 |
| C22 | C25 | 1.379934 |
| C23 | C26 | 1.392899 |
| C23 | H49 | 1.080648 |
| C24 | C28 | 1.371650 |
| C24 | H50 | 1.080830 |
| C25 | C27 | 1.397950 |
| C25 | H51 | 1.081556 |
| C26 | H52 | 1.080297 |
| C26 | C27 | 1.376342 |
| C27 | C32 | 1.493609 |
| C28 | H53 | 1.082321 |
| C28 | C30 | 1.397040 |
| C29 | H54 | 1.082989 |
| C29 | C30 | 1.381695 |
| C30 | C33 | 1.492134 |
| C31 | H55 | 1.098431 |
| C31 | C34 | 1.514439 |
| C31 | H56 | 1.098293 |
| C34 | C35 | 1.522169 |
| C34 | H57 | 1.092085 |
| C34 | H58 | 1.092168 |
| C35 | H60 | 1.091052 |
| C35 | H61 | 1.089060 |
| C35 | H59 | 1.091082 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65378356 | Eh |
| Nuclear Repulsion | 3755.08140200 | Eh |
| Electronic Energy | -5619.73518555 | Eh |
| One Electron Energy | -10028.58045702 | Eh |
| Two Electron Energy | 4408.84527146 | Eh |
| Potential Energy | -3722.04687627 | Eh |
| Kinetic Energy | 1857.39309272 | Eh |
| Virial Ratio | 2.00390908 | |
| Dispersion correction | -0.030548252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.67359 | -17.87635 | -0.20276 |
| y | 12.33731 | -12.19543 | 0.14188 |
| z | 1.30127 | -1.22666 | 0.07460 |
| μ [Debye] | 0.65698 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65378356 | Eh |
| Final Single Point Energy | -1864.68433181 | |
| Nuclear Repulsion | 3755.081402 | Eh |
| Dispersion correction | -0.030548252 | Eh |
Report data
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