GENERAL INFO
| Title: | Cyenopyrafen_CONF3_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347774 |
| 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 | C16 | 1.367247 |
| O1 | C20 | 1.362053 |
| O2 | C20 | 1.196860 |
| N3 | N4 | 1.321396 |
| N3 | C27 | 1.444489 |
| N3 | C15 | 1.358846 |
| N4 | C25 | 1.321851 |
| N5 | C29 | 1.152758 |
| C6 | C7 | 1.523721 |
| C6 | C8 | 1.533041 |
| C6 | C10 | 1.534508 |
| C6 | C9 | 1.527459 |
| C7 | C13 | 1.392220 |
| C7 | C12 | 1.397998 |
| C8 | H30 | 1.092179 |
| C8 | H31 | 1.091136 |
| C8 | H32 | 1.091755 |
| C9 | H35 | 1.092014 |
| C9 | H33 | 1.091379 |
| C9 | H34 | 1.091711 |
| C10 | H38 | 1.092366 |
| C10 | H37 | 1.091064 |
| C10 | H36 | 1.092240 |
| C11 | C23 | 1.533040 |
| C11 | C22 | 1.525537 |
| C11 | C20 | 1.516765 |
| C11 | C21 | 1.534889 |
| C12 | H39 | 1.082989 |
| C12 | C17 | 1.382286 |
| C13 | C18 | 1.388406 |
| C13 | H40 | 1.081288 |
| C14 | C17 | 1.393259 |
| C14 | C18 | 1.389523 |
| C14 | C19 | 1.477350 |
| C15 | C16 | 1.448938 |
| C15 | C24 | 1.387995 |
| C16 | C19 | 1.349720 |
| C17 | H41 | 1.083402 |
| C18 | H42 | 1.082934 |
| C19 | C29 | 1.420980 |
| C21 | H45 | 1.091773 |
| C21 | H44 | 1.090340 |
| C21 | H43 | 1.090978 |
| C22 | H47 | 1.090468 |
| C22 | H46 | 1.091139 |
| C22 | H48 | 1.091107 |
| C23 | H50 | 1.091199 |
| C23 | H51 | 1.089893 |
| C23 | H49 | 1.090929 |
| C24 | C26 | 1.486452 |
| C24 | C25 | 1.407106 |
| C25 | C28 | 1.486974 |
| C26 | H53 | 1.092346 |
| C26 | H54 | 1.090207 |
| C26 | H52 | 1.091146 |
| C27 | H55 | 1.087757 |
| C27 | H57 | 1.086043 |
| C27 | H56 | 1.089748 |
| C28 | H58 | 1.091802 |
| C28 | H59 | 1.089228 |
| C28 | H60 | 1.091512 |
Solvation input
| CPCM Dielectric | -0.03130631Eh |
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 | -1248.04534854 | Eh |
| Nuclear Repulsion | 2882.34263833 | Eh |
| Electronic Energy | -4130.38798687 | Eh |
| One Electron Energy | -7423.72035533 | Eh |
| Two Electron Energy | 3293.33236846 | Eh |
| Potential Energy | -2490.41873644 | Eh |
| Kinetic Energy | 1242.37338790 | Eh |
| Virial Ratio | 2.00456542 | |
| Dispersion correction | -0.036601693 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.41646 | -25.65657 | 1.75990 |
| y | -14.35859 | 12.03096 | -2.32763 |
| z | 8.78064 | -7.10943 | 1.67121 |
| μ [Debye] | 8.54742 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.04534854 | Eh |
| Final Single Point Energy | -1248.08195023 | |
| CPCM Dielectric | -0.03130631 | Eh |
| Nuclear Repulsion | 2882.34263833 | Eh |
| Dispersion correction | -0.036601693 | Eh |
Report data
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