GENERAL INFO
| Title: | Cyphenothrin_RR_CONF24_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458629 |
| 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 | 1.348148 |
| O1 | C15 | 1.414718 |
| O2 | C11 | 1.203500 |
| O3 | C23 | 1.373344 |
| O3 | C20 | 1.360234 |
| N4 | C17 | 1.148551 |
| C5 | C6 | 1.499485 |
| C5 | C9 | 1.508490 |
| C5 | C8 | 1.508653 |
| C5 | C7 | 1.523018 |
| C6 | C10 | 1.478160 |
| C6 | H29 | 1.084996 |
| C6 | C7 | 1.512966 |
| C7 | H30 | 1.084689 |
| C7 | C11 | 1.468916 |
| C8 | H31 | 1.092074 |
| C8 | H33 | 1.091718 |
| C8 | H32 | 1.088252 |
| C9 | H35 | 1.089180 |
| C9 | H36 | 1.092116 |
| C9 | H34 | 1.091956 |
| C10 | H37 | 1.086347 |
| C10 | C12 | 1.336789 |
| C12 | C13 | 1.497927 |
| C12 | C14 | 1.499537 |
| C13 | H40 | 1.092930 |
| C13 | H38 | 1.088371 |
| C13 | H39 | 1.093326 |
| C14 | H41 | 1.093362 |
| C14 | H43 | 1.090086 |
| C14 | H42 | 1.093478 |
| C15 | H44 | 1.095621 |
| C15 | C17 | 1.465976 |
| C15 | C16 | 1.515364 |
| C16 | C19 | 1.385747 |
| C16 | C18 | 1.389720 |
| C18 | H45 | 1.082110 |
| C18 | C20 | 1.388878 |
| C19 | C21 | 1.388009 |
| C19 | H46 | 1.082885 |
| C20 | C22 | 1.391634 |
| C21 | H47 | 1.082073 |
| C21 | C22 | 1.383384 |
| C22 | H48 | 1.082795 |
| C23 | C24 | 1.388246 |
| C23 | C25 | 1.385978 |
| C24 | C26 | 1.387050 |
| C24 | H49 | 1.083118 |
| C25 | H50 | 1.082829 |
| C25 | C27 | 1.388943 |
| C26 | H51 | 1.082243 |
| C26 | C28 | 1.389235 |
| C27 | H52 | 1.082390 |
| C27 | C28 | 1.387610 |
| C28 | H53 | 1.082152 |
Solvation input
| CPCM Dielectric | -0.03077414Eh |
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 | -1210.10669181 | Eh |
| Nuclear Repulsion | 2541.81341858 | Eh |
| Electronic Energy | -3751.92011039 | Eh |
| One Electron Energy | -6694.82587254 | Eh |
| Two Electron Energy | 2942.90576215 | Eh |
| Potential Energy | -2414.81280702 | Eh |
| Kinetic Energy | 1204.70611521 | Eh |
| Virial Ratio | 2.00448290 | |
| Dispersion correction | -0.028079986 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.30336 | -32.54969 | 1.75368 |
| y | 15.55002 | -15.51088 | 0.03914 |
| z | -5.60916 | 4.70021 | -0.90895 |
| μ [Debye] | 5.02165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10669181 | Eh |
| Final Single Point Energy | -1210.1347718 | |
| CPCM Dielectric | -0.03077414 | Eh |
| Nuclear Repulsion | 2541.81341858 | Eh |
| Dispersion correction | -0.028079986 | Eh |
Report data
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