GENERAL INFO
| Title: | Acynonapyr_CONF502_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/348612 |
| 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 | 1.336581 |
| F2 | C32 | 1.343265 |
| F3 | C32 | 1.343053 |
| F4 | C33 | 1.342609 |
| F5 | C33 | 1.340818 |
| F6 | C33 | 1.335734 |
| O7 | C20 | 1.339858 |
| O7 | C16 | 1.429887 |
| O8 | C21 | 1.344371 |
| O8 | N10 | 1.411615 |
| O9 | C22 | 1.341476 |
| O9 | C31 | 1.420682 |
| N10 | C13 | 1.461907 |
| N10 | C12 | 1.460562 |
| N11 | C29 | 1.325261 |
| N11 | C21 | 1.317483 |
| C12 | C17 | 1.530973 |
| C12 | H36 | 1.092683 |
| C12 | C14 | 1.536126 |
| C13 | C18 | 1.531704 |
| C13 | C15 | 1.533244 |
| C13 | H37 | 1.092953 |
| C14 | H39 | 1.092416 |
| C14 | C16 | 1.526007 |
| C14 | H38 | 1.093737 |
| C15 | H40 | 1.092493 |
| C15 | H41 | 1.093717 |
| C15 | C16 | 1.521791 |
| C16 | H42 | 1.091079 |
| C17 | H44 | 1.093141 |
| C17 | C19 | 1.527176 |
| C17 | H43 | 1.091956 |
| C18 | H46 | 1.091948 |
| C18 | H45 | 1.093171 |
| C18 | C19 | 1.528283 |
| C19 | H48 | 1.092072 |
| C19 | H47 | 1.090681 |
| C20 | C23 | 1.383718 |
| C20 | C22 | 1.414805 |
| C21 | C24 | 1.396869 |
| C22 | C25 | 1.380119 |
| C23 | C26 | 1.393093 |
| C23 | H49 | 1.081064 |
| C24 | C28 | 1.375176 |
| C24 | H50 | 1.077794 |
| C25 | H51 | 1.082263 |
| C25 | C27 | 1.399036 |
| C26 | H52 | 1.080866 |
| C26 | C27 | 1.378886 |
| C27 | C32 | 1.491488 |
| C28 | H53 | 1.082821 |
| C28 | C30 | 1.393129 |
| C29 | H54 | 1.083474 |
| C29 | C30 | 1.384010 |
| C30 | C33 | 1.488510 |
| C31 | C34 | 1.512617 |
| C31 | H56 | 1.096007 |
| C31 | H55 | 1.096693 |
| C34 | H58 | 1.092964 |
| C34 | C35 | 1.521233 |
| C34 | H57 | 1.093443 |
| C35 | H59 | 1.090554 |
| C35 | H60 | 1.090665 |
| C35 | H61 | 1.091993 |
Solvation input
| CPCM Dielectric | -0.03177763Eh |
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 | -1864.68196123 | Eh |
| Nuclear Repulsion | 3774.78148509 | Eh |
| Electronic Energy | -5639.46344632 | Eh |
| One Electron Energy | -10068.49058350 | Eh |
| Two Electron Energy | 4429.02713718 | Eh |
| Potential Energy | -3722.04686785 | Eh |
| Kinetic Energy | 1857.36490661 | Eh |
| Virial Ratio | 2.00393948 | |
| Dispersion correction | -0.031360846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 12.82922 | -13.13158 | -0.30236 |
| y | 15.52977 | -13.48681 | 2.04296 |
| z | -13.03512 | 13.28687 | 0.25176 |
| μ [Debye] | 5.28822 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1864.68196123 | Eh |
| Final Single Point Energy | -1864.71332208 | |
| CPCM Dielectric | -0.03177763 | Eh |
| Nuclear Repulsion | 3774.78148509 | Eh |
| Dispersion correction | -0.031360846 | Eh |
Report data
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