GENERAL INFO
| Title: | Acynonapyr_CONF144_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348702 |
| 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 | 1.341218 |
| F2 | C32 | 1.335854 |
| F3 | C32 | 1.340469 |
| F4 | C33 | 1.339662 |
| F5 | C33 | 1.334927 |
| F6 | C33 | 1.339560 |
| O7 | C20 | 1.339038 |
| O7 | C16 | 1.420339 |
| O8 | C21 | 1.339829 |
| O8 | N10 | 1.413896 |
| O9 | C22 | 1.341517 |
| O9 | C31 | 1.410205 |
| N10 | C13 | 1.457769 |
| N10 | C12 | 1.460609 |
| N11 | C29 | 1.328075 |
| N11 | C21 | 1.310749 |
| C12 | C17 | 1.531878 |
| C12 | H36 | 1.091727 |
| C12 | C14 | 1.534560 |
| C13 | H37 | 1.092716 |
| C13 | C18 | 1.530984 |
| C13 | C15 | 1.536304 |
| C14 | H38 | 1.092790 |
| C14 | H39 | 1.092606 |
| C14 | C16 | 1.522103 |
| C15 | H41 | 1.092976 |
| C15 | H40 | 1.093134 |
| C15 | C16 | 1.527625 |
| C16 | H42 | 1.092830 |
| C17 | H43 | 1.092126 |
| C17 | C19 | 1.528161 |
| C17 | H44 | 1.092207 |
| C18 | H46 | 1.092551 |
| C18 | H45 | 1.092305 |
| C18 | C19 | 1.527709 |
| C19 | H48 | 1.091860 |
| C19 | H47 | 1.091162 |
| C20 | C22 | 1.414530 |
| C20 | C23 | 1.383628 |
| C21 | C24 | 1.401152 |
| C22 | C25 | 1.379869 |
| C23 | C26 | 1.392684 |
| C23 | H49 | 1.080755 |
| C24 | C28 | 1.371807 |
| C24 | H50 | 1.080833 |
| C25 | C27 | 1.397935 |
| C25 | H51 | 1.081591 |
| C26 | H52 | 1.080307 |
| C26 | C27 | 1.376356 |
| C27 | C32 | 1.493167 |
| C28 | H53 | 1.082433 |
| C28 | C30 | 1.397259 |
| C29 | H54 | 1.083028 |
| C29 | C30 | 1.381284 |
| C30 | C33 | 1.491882 |
| C31 | H55 | 1.098363 |
| C31 | C34 | 1.514463 |
| C31 | H56 | 1.098411 |
| C34 | C35 | 1.522157 |
| C34 | H57 | 1.092136 |
| C34 | H58 | 1.092202 |
| C35 | H61 | 1.091068 |
| C35 | H59 | 1.089064 |
| C35 | H60 | 1.091099 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65367516 | Eh |
| Nuclear Repulsion | 3760.26737423 | Eh |
| Electronic Energy | -5624.92104939 | Eh |
| One Electron Energy | -10038.96201401 | Eh |
| Two Electron Energy | 4414.04096462 | Eh |
| Potential Energy | -3722.05675138 | Eh |
| Kinetic Energy | 1857.40307622 | Eh |
| Virial Ratio | 2.00390362 | |
| Dispersion correction | -0.030591468 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.59393 | -16.82847 | -0.23454 |
| y | 10.68197 | -10.59368 | 0.08829 |
| z | -0.59757 | 0.64859 | 0.05102 |
| μ [Debye] | 0.65006 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65367516 | Eh |
| Final Single Point Energy | -1864.68426663 | |
| Nuclear Repulsion | 3760.26737423 | Eh |
| Dispersion correction | -0.030591468 | Eh |
Report data
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