GENERAL INFO
| Title: | Acynonapyr_CONF496_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348676 |
| 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 | 1.340518 |
| F2 | C32 | 1.340708 |
| F3 | C32 | 1.335867 |
| F4 | C33 | 1.335150 |
| F5 | C33 | 1.339285 |
| F6 | C33 | 1.340160 |
| O7 | C16 | 1.419551 |
| O7 | C20 | 1.339683 |
| O8 | N10 | 1.407597 |
| O8 | C21 | 1.346325 |
| O9 | C22 | 1.339825 |
| O9 | C31 | 1.411511 |
| N10 | C13 | 1.462331 |
| N10 | C12 | 1.460489 |
| N11 | C21 | 1.315212 |
| N11 | C29 | 1.322130 |
| C12 | C14 | 1.535895 |
| C12 | C17 | 1.531216 |
| C12 | H36 | 1.092999 |
| C13 | C18 | 1.531373 |
| C13 | H37 | 1.093526 |
| C13 | C15 | 1.534183 |
| C14 | H39 | 1.092707 |
| C14 | C16 | 1.528796 |
| C14 | H38 | 1.092688 |
| C15 | H41 | 1.092376 |
| C15 | H40 | 1.092523 |
| C15 | C16 | 1.524362 |
| C16 | H42 | 1.093816 |
| C17 | H43 | 1.092262 |
| C17 | H44 | 1.093000 |
| C17 | C19 | 1.527454 |
| C18 | H46 | 1.092091 |
| C18 | H45 | 1.093225 |
| C18 | C19 | 1.527525 |
| C19 | H48 | 1.091764 |
| C19 | H47 | 1.090796 |
| C20 | C22 | 1.414445 |
| C20 | C23 | 1.383171 |
| C21 | C24 | 1.397556 |
| C22 | C25 | 1.379906 |
| C23 | C26 | 1.393340 |
| C23 | H49 | 1.080955 |
| C24 | H50 | 1.078086 |
| C24 | C28 | 1.377364 |
| C25 | C27 | 1.397476 |
| C25 | H51 | 1.081343 |
| C26 | C27 | 1.377196 |
| C26 | H52 | 1.080391 |
| C27 | C32 | 1.494598 |
| C28 | H53 | 1.082453 |
| C28 | C30 | 1.391780 |
| C29 | C30 | 1.385931 |
| C29 | H54 | 1.083423 |
| C30 | C33 | 1.492115 |
| C31 | H56 | 1.097646 |
| C31 | C34 | 1.514066 |
| C31 | H55 | 1.098513 |
| C34 | H57 | 1.092710 |
| C34 | H58 | 1.093324 |
| C34 | C35 | 1.521917 |
| C35 | H59 | 1.089617 |
| C35 | H61 | 1.088873 |
| C35 | H60 | 1.091431 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65491407 | Eh |
| Nuclear Repulsion | 3780.82486732 | Eh |
| Electronic Energy | -5645.47978139 | Eh |
| One Electron Energy | -10079.86160010 | Eh |
| Two Electron Energy | 4434.38181872 | Eh |
| Potential Energy | -3722.04519035 | Eh |
| Kinetic Energy | 1857.39027629 | Eh |
| Virial Ratio | 2.00391121 | |
| Dispersion correction | -0.031354946 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.45224 | -12.80840 | -0.35615 |
| y | 19.25685 | -18.51262 | 0.74423 |
| z | 9.17347 | -7.89413 | 1.27934 |
| μ [Debye] | 3.86941 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65491407 | Eh |
| Final Single Point Energy | -1864.68626901 | |
| Nuclear Repulsion | 3780.82486732 | Eh |
| Dispersion correction | -0.031354946 | Eh |
Report data
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