GENERAL INFO
| Title: | Acynonapyr_CONF1464_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348699 |
| 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 | 1.337675 |
| F2 | C32 | 1.336831 |
| F3 | C32 | 1.339518 |
| F4 | C33 | 1.336395 |
| F5 | C33 | 1.339696 |
| F6 | C33 | 1.337434 |
| O7 | C20 | 1.351460 |
| O7 | C16 | 1.433249 |
| O8 | C21 | 1.345721 |
| O8 | N10 | 1.408217 |
| O9 | C31 | 1.423759 |
| O9 | C22 | 1.357787 |
| N10 | C12 | 1.462120 |
| N10 | C13 | 1.460395 |
| N11 | C29 | 1.320807 |
| N11 | C21 | 1.316651 |
| C12 | C14 | 1.534327 |
| C12 | H36 | 1.093893 |
| C12 | C17 | 1.530960 |
| C13 | C15 | 1.536481 |
| C13 | H37 | 1.092791 |
| C13 | C18 | 1.531824 |
| C14 | H38 | 1.092941 |
| C14 | H39 | 1.093018 |
| C14 | C16 | 1.520488 |
| C15 | H40 | 1.093651 |
| C15 | C16 | 1.524913 |
| C15 | H41 | 1.092825 |
| C16 | H42 | 1.089665 |
| C17 | C19 | 1.528340 |
| C17 | H44 | 1.093232 |
| C17 | H43 | 1.092193 |
| C18 | H46 | 1.092108 |
| C18 | C19 | 1.528574 |
| C18 | H45 | 1.092877 |
| C19 | H48 | 1.091814 |
| C19 | H47 | 1.090141 |
| C20 | C23 | 1.388306 |
| C20 | C22 | 1.400349 |
| C21 | C24 | 1.396292 |
| C22 | C25 | 1.384645 |
| C23 | C26 | 1.384664 |
| C23 | H49 | 1.082115 |
| C24 | H50 | 1.078058 |
| C24 | C28 | 1.378496 |
| C25 | H51 | 1.082358 |
| C25 | C27 | 1.388351 |
| C26 | C27 | 1.387859 |
| C26 | H52 | 1.081332 |
| C27 | C32 | 1.496855 |
| C28 | C30 | 1.390076 |
| C28 | H53 | 1.081847 |
| C29 | C30 | 1.387756 |
| C29 | H54 | 1.084107 |
| C30 | C33 | 1.492495 |
| C31 | C34 | 1.513132 |
| C31 | H55 | 1.097505 |
| C31 | H56 | 1.095772 |
| C34 | C35 | 1.521857 |
| C34 | H58 | 1.093455 |
| C34 | H57 | 1.092444 |
| C35 | H59 | 1.090934 |
| C35 | H61 | 1.091020 |
| C35 | H60 | 1.089127 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65055559 | Eh |
| Nuclear Repulsion | 3807.35364654 | Eh |
| Electronic Energy | -5672.00420213 | Eh |
| One Electron Energy | -10132.75600341 | Eh |
| Two Electron Energy | 4460.75180128 | Eh |
| Potential Energy | -3722.05051047 | Eh |
| Kinetic Energy | 1857.39995488 | Eh |
| Virial Ratio | 2.00390363 | |
| Dispersion correction | -0.033553002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.26172 | -17.16728 | 0.09444 |
| y | 36.74560 | -35.31494 | 1.43067 |
| z | 1.70475 | -2.15008 | -0.44533 |
| μ [Debye] | 3.81612 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65055559 | Eh |
| Final Single Point Energy | -1864.68410859 | |
| Nuclear Repulsion | 3807.35364654 | Eh |
| Dispersion correction | -0.033553002 | Eh |
Report data
This HTML file
