GENERAL INFO
| Title: | Acynonapyr_CONF395_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348684 |
| 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 | 1.340062 |
| F2 | C32 | 1.333991 |
| F3 | C32 | 1.340541 |
| F4 | C33 | 1.334681 |
| F5 | C33 | 1.339275 |
| F6 | C33 | 1.339055 |
| O7 | C20 | 1.350723 |
| O7 | C16 | 1.433049 |
| O8 | C21 | 1.341263 |
| O8 | N10 | 1.412748 |
| O9 | C31 | 1.412423 |
| O9 | C22 | 1.342692 |
| N10 | C12 | 1.457276 |
| N10 | C13 | 1.458678 |
| N11 | C29 | 1.326674 |
| N11 | C21 | 1.311191 |
| C12 | C14 | 1.535147 |
| C12 | C17 | 1.532719 |
| C12 | H36 | 1.092982 |
| C13 | C18 | 1.531391 |
| C13 | C15 | 1.536910 |
| C13 | H37 | 1.092090 |
| C14 | H39 | 1.092818 |
| C14 | C16 | 1.519910 |
| C14 | H38 | 1.093373 |
| C15 | H41 | 1.093296 |
| C15 | H40 | 1.093633 |
| C15 | C16 | 1.525625 |
| C16 | H42 | 1.091303 |
| C17 | H44 | 1.092296 |
| C17 | H43 | 1.092288 |
| C17 | C19 | 1.528046 |
| C18 | C19 | 1.527813 |
| C18 | H46 | 1.092218 |
| C18 | H45 | 1.092246 |
| C19 | H48 | 1.091998 |
| C19 | H47 | 1.090975 |
| C20 | C23 | 1.381119 |
| C20 | C22 | 1.409164 |
| C21 | C24 | 1.400302 |
| C22 | C25 | 1.384298 |
| C23 | H49 | 1.082168 |
| C23 | C26 | 1.391004 |
| C24 | H50 | 1.080896 |
| C24 | C28 | 1.372964 |
| C25 | H51 | 1.081455 |
| C25 | C27 | 1.394313 |
| C26 | C27 | 1.380599 |
| C26 | H52 | 1.080298 |
| C27 | C32 | 1.496793 |
| C28 | C30 | 1.396138 |
| C28 | H53 | 1.082345 |
| C29 | C30 | 1.382463 |
| C29 | H54 | 1.083100 |
| C30 | C33 | 1.492178 |
| C31 | C34 | 1.513393 |
| C31 | H56 | 1.096799 |
| C31 | H55 | 1.098083 |
| C34 | H58 | 1.092898 |
| C34 | H57 | 1.092517 |
| C34 | C35 | 1.521084 |
| C35 | H61 | 1.091438 |
| C35 | H59 | 1.089345 |
| C35 | H60 | 1.089629 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65169612 | Eh |
| Nuclear Repulsion | 3827.48404584 | Eh |
| Electronic Energy | -5692.13574196 | Eh |
| One Electron Energy | -10173.47327205 | Eh |
| Two Electron Energy | 4481.33753009 | Eh |
| Potential Energy | -3722.06121758 | Eh |
| Kinetic Energy | 1857.40952146 | Eh |
| Virial Ratio | 2.00389907 | |
| Dispersion correction | -0.034020663 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 22.61963 | -22.22924 | 0.39038 |
| y | 42.37957 | -41.17830 | 1.20127 |
| z | 7.04165 | -6.56461 | 0.47704 |
| μ [Debye] | 3.43191 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65169612 | Eh |
| Final Single Point Energy | -1864.68571678 | |
| Nuclear Repulsion | 3827.48404584 | Eh |
| Dispersion correction | -0.034020663 | Eh |
Report data
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