GENERAL INFO
| Title: | Acynonapyr_CONF1345_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348706 |
| 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 | 1.338674 |
| F2 | C32 | 1.339571 |
| F3 | C32 | 1.335846 |
| F4 | C33 | 1.338942 |
| F5 | C33 | 1.340354 |
| F6 | C33 | 1.335945 |
| O7 | C20 | 1.353894 |
| O7 | C16 | 1.434567 |
| O8 | C21 | 1.346705 |
| O8 | N10 | 1.407945 |
| O9 | C22 | 1.357198 |
| O9 | C31 | 1.425678 |
| N10 | C12 | 1.460993 |
| N10 | C13 | 1.461049 |
| N11 | C29 | 1.322038 |
| N11 | C21 | 1.315765 |
| C12 | C17 | 1.532177 |
| C12 | H36 | 1.092985 |
| C12 | C14 | 1.536387 |
| C13 | H37 | 1.093112 |
| C13 | C18 | 1.531433 |
| C13 | C15 | 1.534798 |
| C14 | H39 | 1.093028 |
| C14 | C16 | 1.525422 |
| C14 | H38 | 1.093358 |
| C15 | H40 | 1.092983 |
| C15 | H41 | 1.092723 |
| C15 | C16 | 1.521567 |
| C16 | H42 | 1.090116 |
| C17 | H43 | 1.092002 |
| C17 | C19 | 1.528365 |
| C17 | H44 | 1.092922 |
| C18 | H46 | 1.092110 |
| C18 | H45 | 1.092986 |
| C18 | C19 | 1.527665 |
| C19 | H48 | 1.091843 |
| C19 | H47 | 1.090325 |
| C20 | C22 | 1.402026 |
| C20 | C23 | 1.387659 |
| C21 | C24 | 1.397326 |
| C22 | C25 | 1.385652 |
| C23 | C26 | 1.385067 |
| C23 | H49 | 1.082106 |
| C24 | C28 | 1.377647 |
| C24 | H50 | 1.078039 |
| C25 | C27 | 1.389607 |
| C25 | H51 | 1.082853 |
| C26 | C27 | 1.386348 |
| C26 | H52 | 1.080651 |
| C27 | C32 | 1.497320 |
| C28 | C30 | 1.391317 |
| C28 | H53 | 1.082240 |
| C29 | C30 | 1.386589 |
| C29 | H54 | 1.083649 |
| C30 | C33 | 1.492602 |
| C31 | H55 | 1.091947 |
| C31 | C34 | 1.517810 |
| C31 | H56 | 1.095007 |
| C34 | H58 | 1.092948 |
| C34 | C35 | 1.523003 |
| C34 | H57 | 1.092867 |
| C35 | H59 | 1.089071 |
| C35 | H60 | 1.091110 |
| C35 | H61 | 1.091271 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65009962 | Eh |
| Nuclear Repulsion | 3808.75654552 | Eh |
| Electronic Energy | -5673.40664514 | Eh |
| One Electron Energy | -10135.71290543 | Eh |
| Two Electron Energy | 4462.30626029 | Eh |
| Potential Energy | -3722.02959538 | Eh |
| Kinetic Energy | 1857.37949576 | Eh |
| Virial Ratio | 2.00391444 | |
| Dispersion correction | -0.033367837 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.89854 | -27.68420 | 0.21434 |
| y | 48.76059 | -46.90507 | 1.85552 |
| z | -10.18828 | 10.32392 | 0.13564 |
| μ [Debye] | 4.76023 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65009962 | Eh |
| Final Single Point Energy | -1864.68346745 | |
| Nuclear Repulsion | 3808.75654552 | Eh |
| Dispersion correction | -0.033367837 | Eh |
Report data
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