GENERAL INFO
| Title: | Cyenopyrafen_CONF55_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347763 |
| 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 | 1.357140 |
| O1 | C16 | 1.369012 |
| O2 | C20 | 1.197981 |
| N3 | C27 | 1.444040 |
| N3 | N4 | 1.322266 |
| N3 | C15 | 1.357076 |
| N4 | C25 | 1.322965 |
| N5 | C29 | 1.152513 |
| C6 | C10 | 1.534339 |
| C6 | C7 | 1.523835 |
| C6 | C9 | 1.533576 |
| C6 | C8 | 1.527640 |
| C7 | C13 | 1.392682 |
| C7 | C12 | 1.397488 |
| C8 | H31 | 1.091718 |
| C8 | H32 | 1.091293 |
| C8 | H30 | 1.091676 |
| C9 | H34 | 1.091700 |
| C9 | H33 | 1.092172 |
| C9 | H35 | 1.090910 |
| C10 | H37 | 1.092223 |
| C10 | H38 | 1.091928 |
| C10 | H36 | 1.091069 |
| C11 | C23 | 1.528286 |
| C11 | C20 | 1.514673 |
| C11 | C22 | 1.536352 |
| C11 | C21 | 1.527600 |
| C12 | H39 | 1.083113 |
| C12 | C17 | 1.383577 |
| C13 | H40 | 1.081195 |
| C13 | C18 | 1.387721 |
| C14 | C17 | 1.392717 |
| C14 | C18 | 1.388810 |
| C14 | C19 | 1.479117 |
| C15 | C24 | 1.382149 |
| C15 | C16 | 1.456490 |
| C16 | C19 | 1.342816 |
| C17 | H41 | 1.082332 |
| C18 | H42 | 1.083638 |
| C19 | C29 | 1.423692 |
| C21 | H43 | 1.091467 |
| C21 | H44 | 1.089410 |
| C21 | H45 | 1.090304 |
| C22 | H48 | 1.091007 |
| C22 | H47 | 1.091183 |
| C22 | H46 | 1.091089 |
| C23 | H49 | 1.090742 |
| C23 | H51 | 1.091261 |
| C23 | H50 | 1.089845 |
| C24 | C25 | 1.406392 |
| C24 | C26 | 1.488552 |
| C25 | C28 | 1.487158 |
| C26 | H52 | 1.088766 |
| C26 | H53 | 1.091621 |
| C26 | H54 | 1.090513 |
| C27 | H55 | 1.086151 |
| C27 | H57 | 1.088925 |
| C27 | H56 | 1.087313 |
| C28 | H58 | 1.091525 |
| C28 | H59 | 1.089049 |
| C28 | H60 | 1.091704 |
Solvation input
| CPCM Dielectric | -0.03036591Eh |
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 | -1248.04527874 | Eh |
| Nuclear Repulsion | 2867.36016931 | Eh |
| Electronic Energy | -4115.40544805 | Eh |
| One Electron Energy | -7393.85629228 | Eh |
| Two Electron Energy | 3278.45084423 | Eh |
| Potential Energy | -2490.43430220 | Eh |
| Kinetic Energy | 1242.38902346 | Eh |
| Virial Ratio | 2.00455272 | |
| Dispersion correction | -0.035253949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.56762 | -23.69299 | 1.87463 |
| y | -18.38906 | 16.10356 | -2.28550 |
| z | 10.52985 | -8.67399 | 1.85586 |
| μ [Debye] | 8.87156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.04527874 | Eh |
| Final Single Point Energy | -1248.08053269 | |
| CPCM Dielectric | -0.03036591 | Eh |
| Nuclear Repulsion | 2867.36016931 | Eh |
| Dispersion correction | -0.035253949 | Eh |
Report data
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