GENERAL INFO
| Title: | Cyphenothrin_RR_CONF315_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458657 |
| 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 | 1.342243 |
| O1 | C15 | 1.421324 |
| O2 | C11 | 1.206611 |
| O3 | C20 | 1.363103 |
| O3 | C23 | 1.369055 |
| N4 | C17 | 1.148280 |
| C5 | C6 | 1.488545 |
| C5 | C9 | 1.510582 |
| C5 | C7 | 1.522662 |
| C5 | C8 | 1.510011 |
| C6 | C10 | 1.483876 |
| C6 | C7 | 1.525158 |
| C6 | H29 | 1.086485 |
| C7 | C11 | 1.468643 |
| C7 | H30 | 1.084089 |
| C8 | H33 | 1.091770 |
| C8 | H32 | 1.091945 |
| C8 | H31 | 1.087437 |
| C9 | H34 | 1.091668 |
| C9 | H35 | 1.091995 |
| C9 | H36 | 1.090031 |
| C10 | C12 | 1.336207 |
| C10 | H37 | 1.086252 |
| C12 | C14 | 1.497174 |
| C12 | C13 | 1.499339 |
| C13 | H39 | 1.092205 |
| C13 | H40 | 1.094056 |
| C13 | H38 | 1.089337 |
| C14 | H43 | 1.093640 |
| C14 | H42 | 1.090043 |
| C14 | H41 | 1.093252 |
| C15 | C16 | 1.510510 |
| C15 | H44 | 1.094763 |
| C15 | C17 | 1.464451 |
| C16 | C19 | 1.390574 |
| C16 | C18 | 1.385471 |
| C18 | C20 | 1.389322 |
| C18 | H45 | 1.083204 |
| C19 | H46 | 1.083244 |
| C19 | C21 | 1.385479 |
| C20 | C22 | 1.387150 |
| C21 | H47 | 1.082045 |
| C21 | C22 | 1.387450 |
| C22 | H48 | 1.082714 |
| C23 | C24 | 1.387969 |
| C23 | C25 | 1.390114 |
| C24 | H49 | 1.082973 |
| C24 | C26 | 1.387352 |
| C25 | H50 | 1.083005 |
| C25 | C27 | 1.387625 |
| C26 | H51 | 1.082412 |
| C26 | C28 | 1.388090 |
| C27 | H52 | 1.082444 |
| C27 | C28 | 1.388317 |
| C28 | H53 | 1.082021 |
Solvation input
| CPCM Dielectric | -0.03013213Eh |
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 | -1210.10276906 | Eh |
| Nuclear Repulsion | 2518.16546369 | Eh |
| Electronic Energy | -3728.26823274 | Eh |
| One Electron Energy | -6647.48659632 | Eh |
| Two Electron Energy | 2919.21836358 | Eh |
| Potential Energy | -2414.81533109 | Eh |
| Kinetic Energy | 1204.71256203 | Eh |
| Virial Ratio | 2.00447427 | |
| Dispersion correction | -0.027847066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.31105 | -21.64397 | 1.66708 |
| y | 20.35413 | -20.17697 | 0.17716 |
| z | 10.20528 | -9.78735 | 0.41792 |
| μ [Debye] | 4.39165 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10276906 | Eh |
| Final Single Point Energy | -1210.13061612 | |
| CPCM Dielectric | -0.03013213 | Eh |
| Nuclear Repulsion | 2518.16546369 | Eh |
| Dispersion correction | -0.027847066 | Eh |
Report data
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