GENERAL INFO
| Title: | Cyphenothrin_RR_CONF154_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420585 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.421470 |
| O1 | C11 | 1.347136 |
| O2 | C11 | 1.205054 |
| O3 | C20 | 1.362471 |
| O3 | C23 | 1.370052 |
| N4 | C17 | 1.148532 |
| C5 | C7 | 1.522556 |
| C5 | C9 | 1.509906 |
| C5 | C8 | 1.509251 |
| C5 | C6 | 1.491161 |
| C6 | C10 | 1.478571 |
| C6 | H29 | 1.085203 |
| C6 | C7 | 1.525782 |
| C7 | H30 | 1.083912 |
| C7 | C11 | 1.466935 |
| C8 | H32 | 1.092205 |
| C8 | H31 | 1.091519 |
| C8 | H33 | 1.087211 |
| C9 | H36 | 1.089473 |
| C9 | H35 | 1.091811 |
| C9 | H34 | 1.091876 |
| C10 | H37 | 1.085622 |
| C10 | C12 | 1.337207 |
| C12 | C14 | 1.498863 |
| C12 | C13 | 1.498469 |
| C13 | H39 | 1.088404 |
| C13 | H38 | 1.093575 |
| C13 | H40 | 1.092605 |
| C14 | H43 | 1.093561 |
| C14 | H42 | 1.090099 |
| C14 | H41 | 1.093496 |
| C15 | C16 | 1.510715 |
| C15 | H44 | 1.094966 |
| C15 | C17 | 1.464850 |
| C16 | C19 | 1.386457 |
| C16 | C18 | 1.390048 |
| C18 | C20 | 1.387318 |
| C18 | H45 | 1.084069 |
| C19 | H46 | 1.082436 |
| C19 | C21 | 1.387843 |
| C20 | C22 | 1.389961 |
| C21 | H47 | 1.081954 |
| C21 | C22 | 1.384466 |
| C22 | H48 | 1.082710 |
| C23 | C24 | 1.389856 |
| C23 | C25 | 1.386776 |
| C24 | H49 | 1.083526 |
| C24 | C26 | 1.387135 |
| C25 | C27 | 1.387972 |
| C25 | H50 | 1.082926 |
| C26 | H51 | 1.082714 |
| C26 | C28 | 1.388963 |
| C27 | H52 | 1.082474 |
| C27 | C28 | 1.387656 |
| C28 | H53 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.03086834Eh |
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 | -1210.10618622 | Eh |
| Nuclear Repulsion | 2516.67771451 | Eh |
| Electronic Energy | -3726.78390073 | Eh |
| One Electron Energy | -6644.50194022 | Eh |
| Two Electron Energy | 2917.71803949 | Eh |
| Potential Energy | -2414.81475339 | Eh |
| Kinetic Energy | 1204.70856717 | Eh |
| Virial Ratio | 2.00448044 | |
| Dispersion correction | -0.026753345 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.84997 | -28.35281 | 1.49717 |
| y | 22.03072 | -21.36894 | 0.66178 |
| z | -3.69142 | 2.48498 | -1.20644 |
| μ [Debye] | 5.16864 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10618622 | Eh |
| Final Single Point Energy | -1210.13293956 | |
| CPCM Dielectric | -0.03086834 | Eh |
| Nuclear Repulsion | 2516.67771451 | Eh |
| Dispersion correction | -0.026753345 | Eh |
Report data
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