GENERAL INFO
| Title: | Cyphenothrin_RR_CONF328_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458664 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.420618 |
| O1 | C11 | 1.346860 |
| O2 | C11 | 1.204702 |
| O3 | C23 | 1.370071 |
| O3 | C20 | 1.362909 |
| N4 | C17 | 1.148507 |
| C5 | C7 | 1.522105 |
| C5 | C9 | 1.509209 |
| C5 | C8 | 1.508325 |
| C5 | C6 | 1.497079 |
| C6 | C7 | 1.514910 |
| C6 | H29 | 1.085918 |
| C6 | C10 | 1.481409 |
| C7 | H30 | 1.084638 |
| C7 | C11 | 1.468033 |
| C8 | H31 | 1.087840 |
| C8 | H32 | 1.092044 |
| C8 | H33 | 1.092062 |
| C9 | H35 | 1.092116 |
| C9 | H34 | 1.091735 |
| C9 | H36 | 1.089586 |
| C10 | C12 | 1.336115 |
| C10 | H37 | 1.086402 |
| C12 | C14 | 1.498757 |
| C12 | C13 | 1.497795 |
| C13 | H39 | 1.093681 |
| C13 | H38 | 1.093207 |
| C13 | H40 | 1.088898 |
| C14 | H41 | 1.090228 |
| C14 | H42 | 1.093449 |
| C14 | H43 | 1.093480 |
| C15 | H44 | 1.093149 |
| C15 | C17 | 1.467386 |
| C15 | C16 | 1.512359 |
| C16 | C19 | 1.391093 |
| C16 | C18 | 1.386022 |
| C18 | C20 | 1.389235 |
| C18 | H45 | 1.082967 |
| C19 | C21 | 1.385552 |
| C19 | H46 | 1.082852 |
| C20 | C22 | 1.387009 |
| C21 | H47 | 1.082026 |
| C21 | C22 | 1.386369 |
| C22 | H48 | 1.082688 |
| C23 | C24 | 1.387092 |
| C23 | C25 | 1.390156 |
| C24 | H49 | 1.082920 |
| C24 | C26 | 1.387677 |
| C25 | H50 | 1.083028 |
| C25 | C27 | 1.387219 |
| C26 | H51 | 1.082401 |
| C26 | C28 | 1.387736 |
| C27 | C28 | 1.388623 |
| C27 | H52 | 1.082450 |
| C28 | H53 | 1.082022 |
Solvation input
| CPCM Dielectric | -0.03156718Eh |
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 | -1210.10502622 | Eh |
| Nuclear Repulsion | 2506.36765665 | Eh |
| Electronic Energy | -3716.47268287 | Eh |
| One Electron Energy | -6625.07637236 | Eh |
| Two Electron Energy | 2908.60368949 | Eh |
| Potential Energy | -2414.82177395 | Eh |
| Kinetic Energy | 1204.71674774 | Eh |
| Virial Ratio | 2.00447265 | |
| Dispersion correction | -0.025844478 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.63908 | -30.90106 | 0.73802 |
| y | 22.75915 | -21.26813 | 1.49102 |
| z | -6.88573 | 4.93950 | -1.94623 |
| μ [Debye] | 6.50800 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10502622 | Eh |
| Final Single Point Energy | -1210.1308707 | |
| CPCM Dielectric | -0.03156718 | Eh |
| Nuclear Repulsion | 2506.36765665 | Eh |
| Dispersion correction | -0.025844478 | Eh |
Report data
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