GENERAL INFO
| Title: | Acynonapyr_CONF456_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348681 |
| 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 | 1.341523 |
| F2 | C32 | 1.340427 |
| F3 | C32 | 1.335129 |
| F4 | C33 | 1.338156 |
| F5 | C33 | 1.339027 |
| F6 | C33 | 1.335268 |
| O7 | C16 | 1.419486 |
| O7 | C20 | 1.339707 |
| O8 | C21 | 1.346411 |
| O8 | N10 | 1.407552 |
| O9 | C31 | 1.413067 |
| O9 | C22 | 1.341712 |
| N10 | C12 | 1.461655 |
| N10 | C13 | 1.460810 |
| N11 | C21 | 1.315644 |
| N11 | C29 | 1.321776 |
| C12 | C14 | 1.533945 |
| C12 | H36 | 1.093244 |
| C12 | C17 | 1.531423 |
| C13 | C15 | 1.535710 |
| C13 | C18 | 1.531719 |
| C13 | H37 | 1.093113 |
| C14 | H38 | 1.092385 |
| C14 | H39 | 1.092664 |
| C14 | C16 | 1.523966 |
| C15 | H40 | 1.093072 |
| C15 | C16 | 1.528007 |
| C15 | H41 | 1.092711 |
| C16 | H42 | 1.093293 |
| C17 | H43 | 1.092067 |
| C17 | C19 | 1.527922 |
| C17 | H44 | 1.092946 |
| C18 | C19 | 1.527891 |
| C18 | H46 | 1.092264 |
| C18 | H45 | 1.092930 |
| C19 | H48 | 1.091786 |
| C19 | H47 | 1.090632 |
| C20 | C22 | 1.414226 |
| C20 | C23 | 1.384112 |
| C21 | C24 | 1.396913 |
| C22 | C25 | 1.379866 |
| C23 | C26 | 1.393056 |
| C23 | H49 | 1.081023 |
| C24 | H50 | 1.078114 |
| C24 | C28 | 1.377853 |
| C25 | C27 | 1.396743 |
| C25 | H51 | 1.081591 |
| C26 | C27 | 1.377461 |
| C26 | H52 | 1.080345 |
| C27 | C32 | 1.494458 |
| C28 | C30 | 1.391210 |
| C28 | H53 | 1.082236 |
| C29 | C30 | 1.386643 |
| C29 | H54 | 1.083649 |
| C30 | C33 | 1.492562 |
| C31 | C34 | 1.521302 |
| C31 | H56 | 1.091060 |
| C31 | H55 | 1.096595 |
| C34 | H57 | 1.093574 |
| C34 | C35 | 1.521827 |
| C34 | H58 | 1.092589 |
| C35 | H61 | 1.089484 |
| C35 | H60 | 1.091154 |
| C35 | H59 | 1.089338 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65207621 | Eh |
| Nuclear Repulsion | 3778.91078222 | Eh |
| Electronic Energy | -5643.56285844 | Eh |
| One Electron Energy | -10075.99043294 | Eh |
| Two Electron Energy | 4432.42757450 | Eh |
| Potential Energy | -3722.05087647 | Eh |
| Kinetic Energy | 1857.39880026 | Eh |
| Virial Ratio | 2.00390507 | |
| Dispersion correction | -0.032168048 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.00588 | -21.13724 | -0.13137 |
| y | 29.30203 | -28.10108 | 1.20096 |
| z | -7.78466 | 6.71500 | -1.06966 |
| μ [Debye] | 4.10147 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65207621 | Eh |
| Final Single Point Energy | -1864.68424426 | |
| Nuclear Repulsion | 3778.91078222 | Eh |
| Dispersion correction | -0.032168048 | Eh |
Report data
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