GENERAL INFO
| Title: | Acynonapyr_CONF154_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348698 |
| 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 | 1.340653 |
| F2 | C32 | 1.335784 |
| F3 | C32 | 1.341322 |
| F4 | C33 | 1.336460 |
| F5 | C33 | 1.339864 |
| F6 | C33 | 1.338566 |
| O7 | C20 | 1.338972 |
| O7 | C16 | 1.421005 |
| O8 | N10 | 1.414464 |
| O8 | C21 | 1.337424 |
| O9 | C22 | 1.340417 |
| O9 | C31 | 1.410413 |
| N10 | C13 | 1.461380 |
| N10 | C12 | 1.459103 |
| N11 | C29 | 1.326952 |
| N11 | C21 | 1.311605 |
| C12 | C14 | 1.534443 |
| C12 | H36 | 1.092917 |
| C12 | C17 | 1.531407 |
| C13 | C18 | 1.529770 |
| C13 | H37 | 1.091902 |
| C13 | C15 | 1.535803 |
| C14 | H39 | 1.092560 |
| C14 | C16 | 1.524909 |
| C14 | H38 | 1.092160 |
| C15 | H41 | 1.092979 |
| C15 | H40 | 1.092742 |
| C15 | C16 | 1.530080 |
| C16 | H42 | 1.093829 |
| C17 | H43 | 1.092264 |
| C17 | C19 | 1.526907 |
| C17 | H44 | 1.092498 |
| C18 | H45 | 1.092446 |
| C18 | C19 | 1.525862 |
| C18 | H46 | 1.092220 |
| C19 | H48 | 1.091868 |
| C19 | H47 | 1.091314 |
| C20 | C22 | 1.413888 |
| C20 | C23 | 1.383174 |
| C21 | C24 | 1.400846 |
| C22 | C25 | 1.379387 |
| C23 | C26 | 1.393020 |
| C23 | H49 | 1.080965 |
| C24 | C28 | 1.371826 |
| C24 | H50 | 1.080779 |
| C25 | C27 | 1.397205 |
| C25 | H51 | 1.081327 |
| C26 | C27 | 1.377363 |
| C26 | H52 | 1.080497 |
| C27 | C32 | 1.493322 |
| C28 | C30 | 1.395752 |
| C28 | H53 | 1.081844 |
| C29 | H54 | 1.083585 |
| C29 | C30 | 1.382609 |
| C30 | C33 | 1.490968 |
| C31 | H56 | 1.097500 |
| C31 | H55 | 1.098337 |
| C31 | C34 | 1.514705 |
| C34 | H57 | 1.092722 |
| C34 | H58 | 1.092970 |
| C34 | C35 | 1.521991 |
| C35 | H59 | 1.088832 |
| C35 | H60 | 1.089754 |
| C35 | H61 | 1.091507 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65362881 | Eh |
| Nuclear Repulsion | 3802.95496157 | Eh |
| Electronic Energy | -5667.60859039 | Eh |
| One Electron Energy | -10124.34584774 | Eh |
| Two Electron Energy | 4456.73725735 | Eh |
| Potential Energy | -3722.06645244 | Eh |
| Kinetic Energy | 1857.41282363 | Eh |
| Virial Ratio | 2.00389833 | |
| Dispersion correction | -0.031124962 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.75445 | -15.88236 | -0.12791 |
| y | 38.49901 | -37.32315 | 1.17586 |
| z | -0.04706 | 0.25182 | 0.20475 |
| μ [Debye] | 3.05114 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65362881 | Eh |
| Final Single Point Energy | -1864.68475378 | |
| Nuclear Repulsion | 3802.95496157 | Eh |
| Dispersion correction | -0.031124962 | Eh |
Report data
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