GENERAL INFO
| Title: | Acynonapyr_CONF775_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348598 |
| 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 | 1.343160 |
| F2 | C32 | 1.336324 |
| F3 | C32 | 1.343640 |
| F4 | C33 | 1.340477 |
| F5 | C33 | 1.336534 |
| F6 | C33 | 1.342600 |
| O7 | C20 | 1.340384 |
| O7 | C16 | 1.428211 |
| O8 | N10 | 1.412766 |
| O8 | C21 | 1.343086 |
| O9 | C31 | 1.420494 |
| O9 | C22 | 1.341157 |
| N10 | C12 | 1.466533 |
| N10 | C13 | 1.465018 |
| N11 | C21 | 1.318344 |
| N11 | C29 | 1.324248 |
| C12 | C14 | 1.529601 |
| C12 | H36 | 1.093424 |
| C12 | C17 | 1.531468 |
| C13 | C15 | 1.531834 |
| C13 | C18 | 1.531986 |
| C13 | H37 | 1.092714 |
| C14 | H38 | 1.093724 |
| C14 | H39 | 1.091904 |
| C14 | C16 | 1.522767 |
| C15 | H40 | 1.091995 |
| C15 | C16 | 1.526954 |
| C15 | H41 | 1.093588 |
| C16 | H42 | 1.091130 |
| C17 | H43 | 1.092500 |
| C17 | C19 | 1.529074 |
| C17 | H44 | 1.092856 |
| C18 | H46 | 1.092547 |
| C18 | H45 | 1.092953 |
| C18 | C19 | 1.528406 |
| C19 | H48 | 1.092171 |
| C19 | H47 | 1.090994 |
| C20 | C22 | 1.414700 |
| C20 | C23 | 1.383483 |
| C21 | C24 | 1.396365 |
| C22 | C25 | 1.380061 |
| C23 | C26 | 1.393760 |
| C23 | H49 | 1.081214 |
| C24 | C28 | 1.377406 |
| C24 | H50 | 1.078403 |
| C25 | C27 | 1.399352 |
| C25 | H51 | 1.082273 |
| C26 | C27 | 1.378819 |
| C26 | H52 | 1.080947 |
| C27 | C32 | 1.492031 |
| C28 | C30 | 1.393589 |
| C28 | H53 | 1.082866 |
| C29 | C30 | 1.385210 |
| C29 | H54 | 1.083453 |
| C30 | C33 | 1.490821 |
| C31 | H55 | 1.096633 |
| C31 | C34 | 1.512426 |
| C31 | H56 | 1.095847 |
| C34 | H58 | 1.092766 |
| C34 | C35 | 1.521109 |
| C34 | H57 | 1.093429 |
| C35 | H61 | 1.090388 |
| C35 | H59 | 1.090528 |
| C35 | H60 | 1.091905 |
Solvation input
| CPCM Dielectric | -0.03074780Eh |
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 | -1864.68137176 | Eh |
| Nuclear Repulsion | 3751.26470805 | Eh |
| Electronic Energy | -5615.94607981 | Eh |
| One Electron Energy | -10020.84698970 | Eh |
| Two Electron Energy | 4404.90090989 | Eh |
| Potential Energy | -3722.01681898 | Eh |
| Kinetic Energy | 1857.33544722 | Eh |
| Virial Ratio | 2.00395509 | |
| Dispersion correction | -0.031209360 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 16.18531 | -15.51478 | 0.67053 |
| y | 21.08337 | -20.42807 | 0.65530 |
| z | -1.09906 | 1.40078 | 0.30171 |
| μ [Debye] | 2.50347 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68137176 | Eh |
| Final Single Point Energy | -1864.71258112 | |
| CPCM Dielectric | -0.0307478 | Eh |
| Nuclear Repulsion | 3751.26470805 | Eh |
| Dispersion correction | -0.031209360 | Eh |
Report data
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