GENERAL INFO
| Title: | Acynonapyr_CONF788_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348654 |
| 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 | 1.340603 |
| F2 | C32 | 1.340723 |
| F3 | C32 | 1.335700 |
| F4 | C33 | 1.339937 |
| F5 | C33 | 1.335392 |
| F6 | C33 | 1.339044 |
| O7 | C16 | 1.418805 |
| O7 | C20 | 1.340715 |
| O8 | N10 | 1.407781 |
| O8 | C21 | 1.346208 |
| O9 | C22 | 1.341002 |
| O9 | C31 | 1.410615 |
| N10 | C13 | 1.461999 |
| N10 | C12 | 1.463206 |
| N11 | C21 | 1.315285 |
| N11 | C29 | 1.322188 |
| C12 | C14 | 1.530500 |
| C12 | H36 | 1.093675 |
| C12 | C17 | 1.532457 |
| C13 | C15 | 1.530270 |
| C13 | H37 | 1.093158 |
| C13 | C18 | 1.532436 |
| C14 | C16 | 1.529390 |
| C14 | H39 | 1.091796 |
| C14 | H38 | 1.093443 |
| C15 | H41 | 1.092811 |
| C15 | H40 | 1.091962 |
| C15 | C16 | 1.525553 |
| C16 | H42 | 1.094071 |
| C17 | H43 | 1.092892 |
| C17 | C19 | 1.529057 |
| C17 | H44 | 1.092220 |
| C18 | H46 | 1.092726 |
| C18 | H45 | 1.092161 |
| C18 | C19 | 1.528950 |
| C19 | H48 | 1.091802 |
| C19 | H47 | 1.091626 |
| C20 | C23 | 1.382791 |
| C20 | C22 | 1.414063 |
| C21 | C24 | 1.397728 |
| C22 | C25 | 1.379897 |
| C23 | H49 | 1.081109 |
| C23 | C26 | 1.393386 |
| C24 | C28 | 1.377074 |
| C24 | H50 | 1.078188 |
| C25 | H51 | 1.081568 |
| C25 | C27 | 1.397786 |
| C26 | C27 | 1.377049 |
| C26 | H52 | 1.080310 |
| C27 | C32 | 1.494382 |
| C28 | C30 | 1.391738 |
| C28 | H53 | 1.082417 |
| C29 | C30 | 1.385825 |
| C29 | H54 | 1.083379 |
| C30 | C33 | 1.491484 |
| C31 | H55 | 1.098280 |
| C31 | H56 | 1.098367 |
| C31 | C34 | 1.514717 |
| C34 | H58 | 1.092234 |
| C34 | C35 | 1.521973 |
| C34 | H57 | 1.092292 |
| C35 | H61 | 1.089166 |
| C35 | H60 | 1.091099 |
| C35 | H59 | 1.091107 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65415880 | Eh |
| Nuclear Repulsion | 3746.36028094 | Eh |
| Electronic Energy | -5611.01443974 | Eh |
| One Electron Energy | -10010.58419226 | Eh |
| Two Electron Energy | 4399.56975252 | Eh |
| Potential Energy | -3722.04540246 | Eh |
| Kinetic Energy | 1857.39124366 | Eh |
| Virial Ratio | 2.00391028 | |
| Dispersion correction | -0.030816034 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 19.07851 | -18.63664 | 0.44187 |
| y | 28.75131 | -27.93451 | 0.81681 |
| z | -7.35939 | 7.01611 | -0.34328 |
| μ [Debye] | 2.51659 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.6541588 | Eh |
| Final Single Point Energy | -1864.68497483 | |
| Nuclear Repulsion | 3746.36028094 | Eh |
| Dispersion correction | -0.030816034 | Eh |
Report data
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