GENERAL INFO
| Title: | Acynonapyr_CONF397_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348683 |
| 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 | 1.340627 |
| F2 | C32 | 1.334129 |
| F3 | C32 | 1.340016 |
| F4 | C33 | 1.338524 |
| F5 | C33 | 1.334752 |
| F6 | C33 | 1.340153 |
| O7 | C16 | 1.432824 |
| O7 | C20 | 1.350355 |
| O8 | C21 | 1.341543 |
| O8 | N10 | 1.413405 |
| O9 | C31 | 1.412902 |
| O9 | C22 | 1.343138 |
| N10 | C12 | 1.458812 |
| N10 | C13 | 1.457744 |
| N11 | C29 | 1.326957 |
| N11 | C21 | 1.311204 |
| C12 | C17 | 1.531516 |
| C12 | C14 | 1.537116 |
| C12 | H36 | 1.092055 |
| C13 | C15 | 1.534756 |
| C13 | C18 | 1.532602 |
| C13 | H37 | 1.093009 |
| C14 | H38 | 1.093266 |
| C14 | H39 | 1.093687 |
| C14 | C16 | 1.525632 |
| C15 | H40 | 1.092572 |
| C15 | C16 | 1.519675 |
| C15 | H41 | 1.093384 |
| C16 | H42 | 1.091148 |
| C17 | H43 | 1.092270 |
| C17 | H44 | 1.092292 |
| C17 | C19 | 1.527786 |
| C18 | H46 | 1.092293 |
| C18 | H45 | 1.092244 |
| C18 | C19 | 1.528177 |
| C19 | H48 | 1.091972 |
| C19 | H47 | 1.090829 |
| C20 | C23 | 1.381098 |
| C20 | C22 | 1.409170 |
| C21 | C24 | 1.400222 |
| C22 | C25 | 1.384268 |
| C23 | H49 | 1.082136 |
| C23 | C26 | 1.390615 |
| C24 | H50 | 1.080900 |
| C24 | C28 | 1.372752 |
| C25 | H51 | 1.081491 |
| C25 | C27 | 1.394340 |
| C26 | C27 | 1.380559 |
| C26 | H52 | 1.080280 |
| C27 | C32 | 1.496499 |
| C28 | H53 | 1.082391 |
| C28 | C30 | 1.396192 |
| C29 | C30 | 1.382654 |
| C29 | H54 | 1.083125 |
| C30 | C33 | 1.491975 |
| C31 | C34 | 1.513194 |
| C31 | H55 | 1.096726 |
| C31 | H56 | 1.098000 |
| C34 | H57 | 1.092867 |
| C34 | H58 | 1.092544 |
| C34 | C35 | 1.521127 |
| C35 | H61 | 1.091358 |
| C35 | H60 | 1.089321 |
| C35 | H59 | 1.089604 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65165127 | Eh |
| Nuclear Repulsion | 3822.99818345 | Eh |
| Electronic Energy | -5687.64983472 | Eh |
| One Electron Energy | -10164.51409123 | Eh |
| Two Electron Energy | 4476.86425651 | Eh |
| Potential Energy | -3722.06010125 | Eh |
| Kinetic Energy | 1857.40844998 | Eh |
| Virial Ratio | 2.00389963 | |
| Dispersion correction | -0.033847485 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.97346 | -21.60362 | 0.36984 |
| y | 41.01381 | -39.85977 | 1.15404 |
| z | -7.53365 | 7.04137 | -0.49228 |
| μ [Debye] | 3.32473 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65165127 | Eh |
| Final Single Point Energy | -1864.68549875 | |
| Nuclear Repulsion | 3822.99818345 | Eh |
| Dispersion correction | -0.033847485 | Eh |
Report data
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