GENERAL INFO
| Title: | Acynonapyr_CONF485_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348677 |
| 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 | 1.334846 |
| F2 | C32 | 1.339884 |
| F3 | C32 | 1.340419 |
| F4 | C33 | 1.338536 |
| F5 | C33 | 1.336446 |
| F6 | C33 | 1.339883 |
| O7 | C20 | 1.349636 |
| O7 | C16 | 1.428998 |
| O8 | N10 | 1.408534 |
| O8 | C21 | 1.344363 |
| O9 | C31 | 1.412273 |
| O9 | C22 | 1.345137 |
| N10 | C13 | 1.464639 |
| N10 | C12 | 1.462987 |
| N11 | C21 | 1.315837 |
| N11 | C29 | 1.321576 |
| C12 | C17 | 1.534152 |
| C12 | H36 | 1.093140 |
| C12 | C14 | 1.531313 |
| C13 | C18 | 1.533145 |
| C13 | H37 | 1.093812 |
| C13 | C15 | 1.530175 |
| C14 | H39 | 1.092359 |
| C14 | C16 | 1.523883 |
| C14 | H38 | 1.094160 |
| C15 | H40 | 1.092191 |
| C15 | H41 | 1.093402 |
| C15 | C16 | 1.522020 |
| C16 | H42 | 1.087226 |
| C17 | H43 | 1.093182 |
| C17 | C19 | 1.531082 |
| C17 | H44 | 1.091745 |
| C18 | C19 | 1.530696 |
| C18 | H46 | 1.092621 |
| C18 | H45 | 1.091687 |
| C19 | H48 | 1.091905 |
| C19 | H47 | 1.090964 |
| C20 | C23 | 1.383705 |
| C20 | C22 | 1.409298 |
| C21 | C24 | 1.396959 |
| C22 | C25 | 1.385562 |
| C23 | C26 | 1.387535 |
| C23 | H49 | 1.081934 |
| C24 | H50 | 1.078382 |
| C24 | C28 | 1.377963 |
| C25 | C27 | 1.393600 |
| C25 | H51 | 1.081863 |
| C26 | C27 | 1.381108 |
| C26 | H52 | 1.080116 |
| C27 | C32 | 1.496388 |
| C28 | H53 | 1.082295 |
| C28 | C30 | 1.391570 |
| C29 | C30 | 1.386162 |
| C29 | H54 | 1.083564 |
| C30 | C33 | 1.491923 |
| C31 | C34 | 1.515094 |
| C31 | H55 | 1.097598 |
| C31 | H56 | 1.096809 |
| C34 | H58 | 1.092883 |
| C34 | H57 | 1.093739 |
| C34 | C35 | 1.521866 |
| C35 | H61 | 1.089658 |
| C35 | H59 | 1.090947 |
| C35 | H60 | 1.089574 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65184188 | Eh |
| Nuclear Repulsion | 3832.48669390 | Eh |
| Electronic Energy | -5697.13853578 | Eh |
| One Electron Energy | -10182.79616699 | Eh |
| Two Electron Energy | 4485.65763121 | Eh |
| Potential Energy | -3722.03875510 | Eh |
| Kinetic Energy | 1857.38691321 | Eh |
| Virial Ratio | 2.00391137 | |
| Dispersion correction | -0.034551017 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.03254 | -23.17935 | 0.85319 |
| y | 52.92709 | -51.64445 | 1.28264 |
| z | -8.32806 | 8.08754 | -0.24052 |
| μ [Debye] | 3.96304 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65184188 | Eh |
| Final Single Point Energy | -1864.6863929 | |
| Nuclear Repulsion | 3832.4866939 | Eh |
| Dispersion correction | -0.034551017 | Eh |
Report data
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