GENERAL INFO
| Title: | Acynonapyr_CONF498_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348674 |
| 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 | 1.340720 |
| F2 | C32 | 1.341131 |
| F3 | C32 | 1.335869 |
| F4 | C33 | 1.339075 |
| F5 | C33 | 1.339043 |
| F6 | C33 | 1.334746 |
| O7 | C16 | 1.419514 |
| O7 | C20 | 1.340126 |
| O8 | N10 | 1.407325 |
| O8 | C21 | 1.345719 |
| O9 | C31 | 1.411017 |
| O9 | C22 | 1.339289 |
| N10 | C13 | 1.460837 |
| N10 | C12 | 1.461426 |
| N11 | C21 | 1.314954 |
| N11 | C29 | 1.322395 |
| C12 | C14 | 1.534464 |
| C12 | H36 | 1.093523 |
| C12 | C17 | 1.530952 |
| C13 | C18 | 1.531138 |
| C13 | C15 | 1.534309 |
| C13 | H37 | 1.092841 |
| C14 | C16 | 1.528858 |
| C14 | H39 | 1.092323 |
| C14 | H38 | 1.092763 |
| C15 | H41 | 1.092336 |
| C15 | H40 | 1.092591 |
| C15 | C16 | 1.524695 |
| C16 | H42 | 1.094284 |
| C17 | H44 | 1.093166 |
| C17 | C19 | 1.527246 |
| C17 | H43 | 1.092178 |
| C18 | H45 | 1.092957 |
| C18 | C19 | 1.527684 |
| C18 | H46 | 1.092034 |
| C19 | H48 | 1.091862 |
| C19 | H47 | 1.090765 |
| C20 | C23 | 1.382920 |
| C20 | C22 | 1.414123 |
| C21 | C24 | 1.397691 |
| C22 | C25 | 1.379724 |
| C23 | H49 | 1.080933 |
| C23 | C26 | 1.393061 |
| C24 | C28 | 1.377203 |
| C24 | H50 | 1.078129 |
| C25 | H51 | 1.081538 |
| C25 | C27 | 1.397670 |
| C26 | C27 | 1.376724 |
| C26 | H52 | 1.080211 |
| C27 | C32 | 1.493798 |
| C28 | H53 | 1.082596 |
| C28 | C30 | 1.391723 |
| C29 | C30 | 1.385639 |
| C29 | H54 | 1.083298 |
| C30 | C33 | 1.491542 |
| C31 | H56 | 1.097364 |
| C31 | C34 | 1.514251 |
| C31 | H55 | 1.098374 |
| C34 | H57 | 1.092659 |
| C34 | H58 | 1.093024 |
| C34 | C35 | 1.522093 |
| C35 | H60 | 1.091303 |
| C35 | H59 | 1.089612 |
| C35 | H61 | 1.088696 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.65487835 | Eh |
| Nuclear Repulsion | 3789.99223933 | Eh |
| Electronic Energy | -5654.64711768 | Eh |
| One Electron Energy | -10098.21089217 | Eh |
| Two Electron Energy | 4443.56377449 | Eh |
| Potential Energy | -3722.06445776 | Eh |
| Kinetic Energy | 1857.40957941 | Eh |
| Virial Ratio | 2.00390075 | |
| Dispersion correction | -0.031422567 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.82964 | -13.14413 | -0.31449 |
| y | 29.24643 | -27.87608 | 1.37035 |
| z | -1.85362 | 2.68800 | 0.83438 |
| μ [Debye] | 4.15563 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.65487835 | Eh |
| Final Single Point Energy | -1864.68630091 | |
| Nuclear Repulsion | 3789.99223933 | Eh |
| Dispersion correction | -0.031422567 | Eh |
Report data
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