GENERAL INFO
| Title: | Acynonapyr_CONF686_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348607 |
| 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 | 1.342816 |
| F2 | C32 | 1.336351 |
| F3 | C32 | 1.343654 |
| F4 | C33 | 1.339463 |
| F5 | C33 | 1.337423 |
| F6 | C33 | 1.342568 |
| O7 | C20 | 1.340961 |
| O7 | C16 | 1.428542 |
| O8 | N10 | 1.409313 |
| O8 | C21 | 1.342789 |
| O9 | C31 | 1.423599 |
| O9 | C22 | 1.343985 |
| N10 | C13 | 1.465648 |
| N10 | C12 | 1.464329 |
| N11 | C29 | 1.323196 |
| N11 | C21 | 1.318297 |
| C12 | C17 | 1.531407 |
| C12 | H36 | 1.092942 |
| C12 | C14 | 1.530457 |
| C13 | C18 | 1.531667 |
| C13 | H37 | 1.093265 |
| C13 | C15 | 1.529679 |
| C14 | H38 | 1.094006 |
| C14 | H39 | 1.091580 |
| C14 | C16 | 1.527924 |
| C15 | H40 | 1.091837 |
| C15 | H41 | 1.093743 |
| C15 | C16 | 1.523245 |
| C16 | H42 | 1.091510 |
| C17 | H43 | 1.092482 |
| C17 | H44 | 1.092967 |
| C17 | C19 | 1.528309 |
| C18 | C19 | 1.528897 |
| C18 | H46 | 1.092294 |
| C18 | H45 | 1.092975 |
| C19 | H48 | 1.091984 |
| C19 | H47 | 1.090934 |
| C20 | C23 | 1.383835 |
| C20 | C22 | 1.414366 |
| C21 | C24 | 1.395556 |
| C22 | C25 | 1.380637 |
| C23 | H49 | 1.081030 |
| C23 | C26 | 1.391632 |
| C24 | C28 | 1.377581 |
| C24 | H50 | 1.078264 |
| C25 | H51 | 1.082141 |
| C25 | C27 | 1.398021 |
| C26 | C27 | 1.379243 |
| C26 | H52 | 1.080830 |
| C27 | C32 | 1.490782 |
| C28 | C30 | 1.391788 |
| C28 | H53 | 1.082427 |
| C29 | C30 | 1.385525 |
| C29 | H54 | 1.083812 |
| C30 | C33 | 1.488551 |
| C31 | H55 | 1.094563 |
| C31 | H56 | 1.091201 |
| C31 | C34 | 1.518005 |
| C34 | H58 | 1.092872 |
| C34 | H57 | 1.093499 |
| C34 | C35 | 1.521154 |
| C35 | H61 | 1.091708 |
| C35 | H60 | 1.090422 |
| C35 | H59 | 1.090300 |
Solvation input
| CPCM Dielectric | -0.03113937Eh |
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 | -1864.67881905 | Eh |
| Nuclear Repulsion | 3779.67452872 | Eh |
| Electronic Energy | -5644.35334777 | Eh |
| One Electron Energy | -10077.67466263 | Eh |
| Two Electron Energy | 4433.32131486 | Eh |
| Potential Energy | -3722.05119629 | Eh |
| Kinetic Energy | 1857.37237724 | Eh |
| Virial Ratio | 2.00393375 | |
| Dispersion correction | -0.032020115 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 15.23144 | -14.55955 | 0.67190 |
| y | 6.27606 | -6.45206 | -0.17599 |
| z | -15.27180 | 14.55838 | -0.71343 |
| μ [Debye] | 2.53084 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67881905 | Eh |
| Final Single Point Energy | -1864.71083916 | |
| CPCM Dielectric | -0.03113937 | Eh |
| Nuclear Repulsion | 3779.67452872 | Eh |
| Dispersion correction | -0.032020115 | Eh |
Report data
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