GENERAL INFO
| Title: | Acynonapyr_CONF690_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348605 |
| 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 | 1.342499 |
| F2 | C32 | 1.344643 |
| F3 | C32 | 1.337674 |
| F4 | C33 | 1.341844 |
| F5 | C33 | 1.341569 |
| F6 | C33 | 1.335959 |
| O7 | C16 | 1.429130 |
| O7 | C20 | 1.341167 |
| O8 | N10 | 1.410201 |
| O8 | C21 | 1.343948 |
| O9 | C31 | 1.422070 |
| O9 | C22 | 1.343823 |
| N10 | C12 | 1.463448 |
| N10 | C13 | 1.464815 |
| N11 | C21 | 1.317373 |
| N11 | C29 | 1.324971 |
| C12 | C14 | 1.530063 |
| C12 | H36 | 1.092785 |
| C12 | C17 | 1.531870 |
| C13 | C15 | 1.530719 |
| C13 | H37 | 1.093299 |
| C13 | C18 | 1.531144 |
| C14 | H38 | 1.093421 |
| C14 | H39 | 1.091928 |
| C14 | C16 | 1.524977 |
| C15 | H40 | 1.091702 |
| C15 | C16 | 1.528636 |
| C15 | H41 | 1.093729 |
| C16 | H42 | 1.091592 |
| C17 | H44 | 1.093236 |
| C17 | H43 | 1.092295 |
| C17 | C19 | 1.527679 |
| C18 | H45 | 1.093319 |
| C18 | C19 | 1.527413 |
| C18 | H46 | 1.092528 |
| C19 | H48 | 1.092087 |
| C19 | H47 | 1.090967 |
| C20 | C22 | 1.413879 |
| C20 | C23 | 1.383968 |
| C21 | C24 | 1.396896 |
| C22 | C25 | 1.380464 |
| C23 | C26 | 1.391938 |
| C23 | H49 | 1.081030 |
| C24 | C28 | 1.376244 |
| C24 | H50 | 1.078168 |
| C25 | C27 | 1.397919 |
| C25 | H51 | 1.082022 |
| C26 | C27 | 1.379360 |
| C26 | H52 | 1.080978 |
| C27 | C32 | 1.491392 |
| C28 | C30 | 1.393272 |
| C28 | H53 | 1.083152 |
| C29 | C30 | 1.384315 |
| C29 | H54 | 1.083242 |
| C30 | C33 | 1.488996 |
| C31 | C34 | 1.518482 |
| C31 | H56 | 1.091288 |
| C31 | H55 | 1.095639 |
| C34 | H58 | 1.092913 |
| C34 | C35 | 1.521523 |
| C34 | H57 | 1.092811 |
| C35 | H59 | 1.090065 |
| C35 | H61 | 1.091598 |
| C35 | H60 | 1.091627 |
Solvation input
| CPCM Dielectric | -0.03107454Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1864.67887426 | Eh |
| Nuclear Repulsion | 3753.26985152 | Eh |
| Electronic Energy | -5617.94872578 | Eh |
| One Electron Energy | -10024.83322658 | Eh |
| Two Electron Energy | 4406.88450080 | Eh |
| Potential Energy | -3722.03187152 | Eh |
| Kinetic Energy | 1857.35299725 | Eh |
| Virial Ratio | 2.00394426 | |
| Dispersion correction | -0.031417892 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.58748 | -23.69796 | 0.88951 |
| y | 30.33507 | -29.46531 | 0.86976 |
| z | -4.86757 | 4.90167 | 0.03410 |
| μ [Debye] | 3.16337 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67887426 | Eh |
| Final Single Point Energy | -1864.71029216 | |
| CPCM Dielectric | -0.03107454 | Eh |
| Nuclear Repulsion | 3753.26985152 | Eh |
| Dispersion correction | -0.031417892 | Eh |
Report data
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