GENERAL INFO
| Title: | Cyenopyrafen_CONF62_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/347759 |
| 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 | 1.357764 |
| O1 | C16 | 1.366399 |
| O2 | C20 | 1.198427 |
| N3 | C15 | 1.356417 |
| N3 | C27 | 1.442907 |
| N3 | N4 | 1.322432 |
| N4 | C25 | 1.322612 |
| N5 | C29 | 1.152434 |
| C6 | C7 | 1.524060 |
| C6 | C10 | 1.533773 |
| C6 | C9 | 1.528021 |
| C6 | C8 | 1.533520 |
| C7 | C13 | 1.392521 |
| C7 | C12 | 1.397563 |
| C8 | H30 | 1.091275 |
| C8 | H32 | 1.092328 |
| C8 | H31 | 1.091854 |
| C9 | H35 | 1.091605 |
| C9 | H33 | 1.091822 |
| C9 | H34 | 1.091441 |
| C10 | H37 | 1.091692 |
| C10 | H38 | 1.092180 |
| C10 | H36 | 1.090892 |
| C11 | C22 | 1.526196 |
| C11 | C23 | 1.536300 |
| C11 | C20 | 1.511495 |
| C11 | C21 | 1.531270 |
| C12 | C17 | 1.383450 |
| C12 | H39 | 1.083138 |
| C13 | H40 | 1.081228 |
| C13 | C18 | 1.387549 |
| C14 | C18 | 1.390575 |
| C14 | C17 | 1.394423 |
| C14 | C19 | 1.478270 |
| C15 | C16 | 1.458282 |
| C15 | C24 | 1.382576 |
| C16 | C19 | 1.343989 |
| C17 | H41 | 1.081468 |
| C18 | H42 | 1.083736 |
| C19 | C29 | 1.425234 |
| C21 | H45 | 1.089680 |
| C21 | H44 | 1.090924 |
| C21 | H43 | 1.091455 |
| C22 | H48 | 1.091183 |
| C22 | H46 | 1.090546 |
| C22 | H47 | 1.089913 |
| C23 | H49 | 1.091352 |
| C23 | H50 | 1.090530 |
| C23 | H51 | 1.091013 |
| C24 | C26 | 1.489078 |
| C24 | C25 | 1.406847 |
| C25 | C28 | 1.487269 |
| C26 | H54 | 1.092080 |
| C26 | H52 | 1.091676 |
| C26 | H53 | 1.089049 |
| C27 | H57 | 1.089429 |
| C27 | H55 | 1.085713 |
| C27 | H56 | 1.087811 |
| C28 | H59 | 1.089165 |
| C28 | H60 | 1.091833 |
| C28 | H58 | 1.091533 |
Solvation input
| CPCM Dielectric | -0.03031433Eh |
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 | -1248.04736860 | Eh |
| Nuclear Repulsion | 2841.56109740 | Eh |
| Electronic Energy | -4089.60846600 | Eh |
| One Electron Energy | -7342.22667892 | Eh |
| Two Electron Energy | 3252.61821292 | Eh |
| Potential Energy | -2490.42656293 | Eh |
| Kinetic Energy | 1242.37919433 | Eh |
| Virial Ratio | 2.00456235 | |
| Dispersion correction | -0.034455785 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.45280 | -22.28951 | 2.16329 |
| y | -15.42245 | 13.46310 | -1.95935 |
| z | 12.74432 | -10.64454 | 2.09978 |
| μ [Debye] | 9.13915 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1248.0473686 | Eh |
| Final Single Point Energy | -1248.08182439 | |
| CPCM Dielectric | -0.03031433 | Eh |
| Nuclear Repulsion | 2841.5610974 | Eh |
| Dispersion correction | -0.034455785 | Eh |
Report data
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