GENERAL INFO
| Title: | Acynonapyr_CONF96_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348589 |
| 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 | 1.343149 |
| F2 | C32 | 1.335806 |
| F3 | C32 | 1.343145 |
| F4 | C33 | 1.340248 |
| F5 | C33 | 1.342530 |
| F6 | C33 | 1.336747 |
| O7 | C16 | 1.431329 |
| O7 | C20 | 1.340235 |
| O8 | N10 | 1.418032 |
| O8 | C21 | 1.338532 |
| O9 | C31 | 1.421501 |
| O9 | C22 | 1.344469 |
| N10 | C12 | 1.462648 |
| N10 | C13 | 1.461159 |
| N11 | C21 | 1.312659 |
| N11 | C29 | 1.328759 |
| C12 | C14 | 1.534613 |
| C12 | C17 | 1.530418 |
| C12 | H36 | 1.091831 |
| C13 | C18 | 1.531274 |
| C13 | C15 | 1.535474 |
| C13 | H37 | 1.092482 |
| C14 | C16 | 1.525988 |
| C14 | H39 | 1.091982 |
| C14 | H38 | 1.093845 |
| C15 | H41 | 1.093418 |
| C15 | C16 | 1.523237 |
| C15 | H40 | 1.092389 |
| C16 | H42 | 1.091837 |
| C17 | H44 | 1.093006 |
| C17 | C19 | 1.526897 |
| C17 | H43 | 1.091912 |
| C18 | H45 | 1.092981 |
| C18 | C19 | 1.527555 |
| C18 | H46 | 1.091994 |
| C19 | H48 | 1.092131 |
| C19 | H47 | 1.090754 |
| C20 | C23 | 1.384423 |
| C20 | C22 | 1.415001 |
| C21 | C24 | 1.400821 |
| C22 | C25 | 1.380752 |
| C23 | H49 | 1.080939 |
| C23 | C26 | 1.392405 |
| C24 | H50 | 1.081458 |
| C24 | C28 | 1.372097 |
| C25 | H51 | 1.082300 |
| C25 | C27 | 1.398747 |
| C26 | C27 | 1.379234 |
| C26 | H52 | 1.080916 |
| C27 | C32 | 1.492203 |
| C28 | C30 | 1.398259 |
| C28 | H53 | 1.082623 |
| C29 | C30 | 1.381069 |
| C29 | H54 | 1.083291 |
| C30 | C33 | 1.489465 |
| C31 | H56 | 1.095649 |
| C31 | H55 | 1.091209 |
| C31 | C34 | 1.518756 |
| C34 | H57 | 1.092913 |
| C34 | H58 | 1.092738 |
| C34 | C35 | 1.521153 |
| C35 | H59 | 1.091633 |
| C35 | H60 | 1.090065 |
| C35 | H61 | 1.091569 |
Solvation input
| CPCM Dielectric | -0.03061401Eh |
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 | -1864.67863712 | Eh |
| Nuclear Repulsion | 3770.74849805 | Eh |
| Electronic Energy | -5635.42713518 | Eh |
| One Electron Energy | -10060.65854835 | Eh |
| Two Electron Energy | 4425.23141317 | Eh |
| Potential Energy | -3722.02149231 | Eh |
| Kinetic Energy | 1857.34285519 | Eh |
| Virial Ratio | 2.00394961 | |
| Dispersion correction | -0.031141563 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.91207 | -25.63812 | 0.27395 |
| y | 36.22972 | -34.95400 | 1.27571 |
| z | -9.46082 | 8.90409 | -0.55673 |
| μ [Debye] | 3.60581 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.67863712 | Eh |
| Final Single Point Energy | -1864.70977869 | |
| CPCM Dielectric | -0.03061401 | Eh |
| Nuclear Repulsion | 3770.74849805 | Eh |
| Dispersion correction | -0.031141563 | Eh |
Report data
This HTML file
