GENERAL INFO
| Title: | Cyenopyrafen_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347755 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H31N3O2 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C20 | 1.357664 |
| O1 | C16 | 1.366448 |
| O2 | C20 | 1.198198 |
| N3 | C27 | 1.443538 |
| N3 | N4 | 1.322549 |
| N3 | C15 | 1.355681 |
| N4 | C25 | 1.322744 |
| N5 | C29 | 1.152682 |
| C6 | C7 | 1.523839 |
| C6 | C9 | 1.533897 |
| C6 | C10 | 1.527786 |
| C6 | C8 | 1.533677 |
| C7 | C13 | 1.392344 |
| C7 | C12 | 1.397687 |
| C8 | H32 | 1.090865 |
| C8 | H31 | 1.091807 |
| C8 | H30 | 1.092099 |
| C9 | H33 | 1.092304 |
| C9 | H34 | 1.091321 |
| C9 | H35 | 1.091814 |
| C10 | H36 | 1.091876 |
| C10 | H38 | 1.091348 |
| C10 | H37 | 1.091571 |
| C11 | C23 | 1.533362 |
| C11 | C20 | 1.511957 |
| C11 | C21 | 1.525784 |
| C11 | C22 | 1.534394 |
| C12 | H39 | 1.082935 |
| C12 | C17 | 1.382657 |
| C13 | C18 | 1.388133 |
| C13 | H40 | 1.081263 |
| C14 | C18 | 1.389537 |
| C14 | C17 | 1.394306 |
| C14 | C19 | 1.478395 |
| C15 | C16 | 1.457632 |
| C15 | C24 | 1.382470 |
| C16 | C19 | 1.343994 |
| C17 | H41 | 1.083669 |
| C18 | H42 | 1.081693 |
| C19 | C29 | 1.424888 |
| C21 | H45 | 1.090465 |
| C21 | H44 | 1.090810 |
| C21 | H43 | 1.090665 |
| C22 | H47 | 1.091502 |
| C22 | H46 | 1.089849 |
| C22 | H48 | 1.091114 |
| C23 | H49 | 1.090984 |
| C23 | H50 | 1.089676 |
| C23 | H51 | 1.091435 |
| C24 | C26 | 1.489069 |
| C24 | C25 | 1.406861 |
| C25 | C28 | 1.487338 |
| C26 | H52 | 1.089146 |
| C26 | H53 | 1.092010 |
| C26 | H54 | 1.091460 |
| C27 | H56 | 1.086131 |
| C27 | H55 | 1.089413 |
| C27 | H57 | 1.087575 |
| C28 | H60 | 1.089214 |
| C28 | H58 | 1.091799 |
| C28 | H59 | 1.091517 |
Solvation input
| CPCM Dielectric | -0.03051291Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1248.04751207 | Eh |
| Nuclear Repulsion | 2842.98072026 | Eh |
| Electronic Energy | -4091.02823233 | Eh |
| One Electron Energy | -7345.06184835 | Eh |
| Two Electron Energy | 3254.03361602 | Eh |
| Potential Energy | -2490.43303192 | Eh |
| Kinetic Energy | 1242.38551984 | Eh |
| Virial Ratio | 2.00455736 | |
| Dispersion correction | -0.034574871 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.10969 | -22.85521 | 2.25448 |
| y | -16.02060 | 13.95716 | -2.06343 |
| z | 11.09848 | -9.22212 | 1.87636 |
| μ [Debye] | 9.11552 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.04751207 | Eh |
| Final Single Point Energy | -1248.08208694 | |
| CPCM Dielectric | -0.03051291 | Eh |
| Nuclear Repulsion | 2842.98072026 | Eh |
| Dispersion correction | -0.034574871 | Eh |
Report data
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