GENERAL INFO
| Title: | Cyphenothrin_RR_CONF294_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458649 |
| 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 | C11 | 1.347947 |
| O1 | C15 | 1.425323 |
| O2 | C11 | 1.205239 |
| O3 | C23 | 1.370559 |
| O3 | C20 | 1.363813 |
| N4 | C17 | 1.148276 |
| C5 | C8 | 1.508547 |
| C5 | C9 | 1.509550 |
| C5 | C7 | 1.525549 |
| C5 | C6 | 1.487831 |
| C6 | H29 | 1.087956 |
| C6 | C10 | 1.486172 |
| C6 | C7 | 1.519102 |
| C7 | H30 | 1.083788 |
| C7 | C11 | 1.467331 |
| C8 | H32 | 1.091858 |
| C8 | H31 | 1.087649 |
| C8 | H33 | 1.091815 |
| C9 | H34 | 1.091650 |
| C9 | H36 | 1.090033 |
| C9 | H35 | 1.092002 |
| C10 | H37 | 1.086703 |
| C10 | C12 | 1.335374 |
| C12 | C14 | 1.497962 |
| C12 | C13 | 1.497378 |
| C13 | H38 | 1.093549 |
| C13 | H40 | 1.088688 |
| C13 | H39 | 1.093054 |
| C14 | H41 | 1.090039 |
| C14 | H42 | 1.093275 |
| C14 | H43 | 1.093284 |
| C15 | C16 | 1.508622 |
| C15 | H44 | 1.093722 |
| C15 | C17 | 1.464321 |
| C16 | C19 | 1.389912 |
| C16 | C18 | 1.389133 |
| C18 | H45 | 1.084094 |
| C18 | C20 | 1.388546 |
| C19 | H46 | 1.082224 |
| C19 | C21 | 1.386694 |
| C20 | C22 | 1.387995 |
| C21 | H47 | 1.081937 |
| C21 | C22 | 1.385899 |
| C22 | H48 | 1.082755 |
| C23 | C24 | 1.387488 |
| C23 | C25 | 1.389918 |
| C24 | C26 | 1.387785 |
| C24 | H49 | 1.083021 |
| C25 | C27 | 1.387105 |
| C25 | H50 | 1.082989 |
| C26 | H51 | 1.082469 |
| C26 | C28 | 1.387859 |
| C27 | C28 | 1.388637 |
| C27 | H52 | 1.082520 |
| C28 | H53 | 1.082037 |
Solvation input
| CPCM Dielectric | -0.02765851Eh |
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 | -1210.10595804 | Eh |
| Nuclear Repulsion | 2437.09000250 | Eh |
| Electronic Energy | -3647.19596054 | Eh |
| One Electron Energy | -6485.72499032 | Eh |
| Two Electron Energy | 2838.52902978 | Eh |
| Potential Energy | -2414.80981251 | Eh |
| Kinetic Energy | 1204.70385447 | Eh |
| Virial Ratio | 2.00448418 | |
| Dispersion correction | -0.025245549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.44731 | -20.22190 | 0.22541 |
| y | 28.49110 | -27.74420 | 0.74691 |
| z | -0.40327 | -0.62928 | -1.03255 |
| μ [Debye] | 3.28949 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10595804 | Eh |
| Final Single Point Energy | -1210.13120358 | |
| CPCM Dielectric | -0.02765851 | Eh |
| Nuclear Repulsion | 2437.0900025 | Eh |
| Dispersion correction | -0.025245549 | Eh |
Report data
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