GENERAL INFO
| Title: | Acynonapyr_CONF725_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348664 |
| 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 | 1.340609 |
| F2 | C32 | 1.334733 |
| F3 | C32 | 1.339650 |
| F4 | C33 | 1.338517 |
| F5 | C33 | 1.335154 |
| F6 | C33 | 1.340157 |
| O7 | C16 | 1.430958 |
| O7 | C20 | 1.352075 |
| O8 | N10 | 1.415917 |
| O8 | C21 | 1.338018 |
| O9 | C31 | 1.411351 |
| O9 | C22 | 1.342310 |
| N10 | C13 | 1.460127 |
| N10 | C12 | 1.463956 |
| N11 | C21 | 1.311506 |
| N11 | C29 | 1.327048 |
| C12 | C14 | 1.530846 |
| C12 | H36 | 1.091307 |
| C12 | C17 | 1.531998 |
| C13 | C18 | 1.534395 |
| C13 | C15 | 1.531887 |
| C13 | H37 | 1.093107 |
| C14 | C16 | 1.524897 |
| C14 | H39 | 1.092731 |
| C14 | H38 | 1.093186 |
| C15 | H41 | 1.092878 |
| C15 | C16 | 1.521138 |
| C15 | H40 | 1.092516 |
| C16 | H42 | 1.091612 |
| C17 | H44 | 1.092860 |
| C17 | C19 | 1.528909 |
| C17 | H43 | 1.092784 |
| C18 | H46 | 1.093224 |
| C18 | H45 | 1.092474 |
| C18 | C19 | 1.529630 |
| C19 | H48 | 1.092083 |
| C19 | H47 | 1.090993 |
| C20 | C23 | 1.380747 |
| C20 | C22 | 1.408156 |
| C21 | C24 | 1.401645 |
| C22 | C25 | 1.385493 |
| C23 | C26 | 1.389634 |
| C23 | H49 | 1.082017 |
| C24 | H50 | 1.080888 |
| C24 | C28 | 1.372277 |
| C25 | H51 | 1.081678 |
| C25 | C27 | 1.394663 |
| C26 | H52 | 1.080149 |
| C26 | C27 | 1.381276 |
| C27 | C32 | 1.497258 |
| C28 | C30 | 1.396977 |
| C28 | H53 | 1.082335 |
| C29 | H54 | 1.083127 |
| C29 | C30 | 1.381898 |
| C30 | C33 | 1.491989 |
| C31 | C34 | 1.513969 |
| C31 | H55 | 1.096865 |
| C31 | H56 | 1.098147 |
| C34 | H57 | 1.092922 |
| C34 | H58 | 1.092484 |
| C34 | C35 | 1.522036 |
| C35 | H61 | 1.089836 |
| C35 | H59 | 1.091559 |
| C35 | H60 | 1.089667 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65118851 | Eh |
| Nuclear Repulsion | 3830.15522810 | Eh |
| Electronic Energy | -5694.80641661 | Eh |
| One Electron Energy | -10178.81611978 | Eh |
| Two Electron Energy | 4484.00970316 | Eh |
| Potential Energy | -3722.04569194 | Eh |
| Kinetic Energy | 1857.39450343 | Eh |
| Virial Ratio | 2.00390692 | |
| Dispersion correction | -0.033904715 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.83261 | -21.70716 | 0.12545 |
| y | 55.09201 | -53.00777 | 2.08424 |
| z | -5.09071 | 5.30698 | 0.21627 |
| μ [Debye] | 5.33569 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65118851 | Eh |
| Final Single Point Energy | -1864.68509323 | |
| Nuclear Repulsion | 3830.1552281 | Eh |
| Dispersion correction | -0.033904715 | Eh |
Report data
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