GENERAL INFO
| Title: | Acynonapyr_CONF192_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348690 |
| 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 | 1.341040 |
| F2 | C32 | 1.341396 |
| F3 | C32 | 1.334723 |
| F4 | C33 | 1.339733 |
| F5 | C33 | 1.334694 |
| F6 | C33 | 1.339850 |
| O7 | C16 | 1.421391 |
| O7 | C20 | 1.338264 |
| O8 | N10 | 1.414401 |
| O8 | C21 | 1.338834 |
| O9 | C31 | 1.409969 |
| O9 | C22 | 1.341620 |
| N10 | C12 | 1.459414 |
| N10 | C13 | 1.460918 |
| N11 | C29 | 1.329055 |
| N11 | C21 | 1.310690 |
| C12 | C14 | 1.535269 |
| C12 | C17 | 1.530503 |
| C12 | H36 | 1.092893 |
| C13 | H37 | 1.091883 |
| C13 | C15 | 1.535586 |
| C13 | C18 | 1.530850 |
| C14 | H39 | 1.092656 |
| C14 | C16 | 1.525061 |
| C14 | H38 | 1.092309 |
| C15 | H41 | 1.092838 |
| C15 | H40 | 1.092417 |
| C15 | C16 | 1.529092 |
| C16 | H42 | 1.094402 |
| C17 | H43 | 1.092234 |
| C17 | C19 | 1.526839 |
| C17 | H44 | 1.092440 |
| C18 | H45 | 1.092408 |
| C18 | C19 | 1.526722 |
| C18 | H46 | 1.092310 |
| C19 | H48 | 1.091895 |
| C19 | H47 | 1.091038 |
| C20 | C22 | 1.414605 |
| C20 | C23 | 1.383643 |
| C21 | C24 | 1.401547 |
| C22 | C25 | 1.379025 |
| C23 | C26 | 1.393718 |
| C23 | H49 | 1.080734 |
| C24 | H50 | 1.080790 |
| C24 | C28 | 1.371022 |
| C25 | C27 | 1.397457 |
| C25 | H51 | 1.081395 |
| C26 | C27 | 1.376471 |
| C26 | H52 | 1.080461 |
| C27 | C32 | 1.493370 |
| C28 | H53 | 1.082328 |
| C28 | C30 | 1.397215 |
| C29 | H54 | 1.083128 |
| C29 | C30 | 1.381512 |
| C30 | C33 | 1.492105 |
| C31 | H55 | 1.098417 |
| C31 | C34 | 1.514053 |
| C31 | H56 | 1.098352 |
| C34 | H57 | 1.092197 |
| C34 | C35 | 1.522079 |
| C34 | H58 | 1.092188 |
| C35 | H61 | 1.091128 |
| C35 | H60 | 1.091192 |
| C35 | H59 | 1.089001 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65364068 | Eh |
| Nuclear Repulsion | 3767.77515828 | Eh |
| Electronic Energy | -5632.42879896 | Eh |
| One Electron Energy | -10053.98631799 | Eh |
| Two Electron Energy | 4421.55751903 | Eh |
| Potential Energy | -3722.05039279 | Eh |
| Kinetic Energy | 1857.39675211 | Eh |
| Virial Ratio | 2.00390702 | |
| Dispersion correction | -0.030515809 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.40471 | -20.46816 | -0.06345 |
| y | 35.76502 | -34.52311 | 1.24191 |
| z | -1.78631 | 1.85077 | 0.06446 |
| μ [Debye] | 3.16504 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65364068 | Eh |
| Final Single Point Energy | -1864.68415649 | |
| Nuclear Repulsion | 3767.77515828 | Eh |
| Dispersion correction | -0.030515809 | Eh |
Report data
This HTML file
