GENERAL INFO
| Title: | Cyphenothrin_RR_CONF332_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458667 |
| 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 | 1.347481 |
| O1 | C15 | 1.415129 |
| O2 | C11 | 1.205582 |
| O3 | C20 | 1.359670 |
| O3 | C23 | 1.374976 |
| N4 | C17 | 1.148961 |
| C5 | C8 | 1.509255 |
| C5 | C9 | 1.510760 |
| C5 | C6 | 1.488364 |
| C5 | C7 | 1.518105 |
| C6 | C10 | 1.485723 |
| C6 | H29 | 1.088348 |
| C6 | C7 | 1.525907 |
| C7 | C11 | 1.465681 |
| C7 | H30 | 1.083761 |
| C8 | H32 | 1.091933 |
| C8 | H33 | 1.091700 |
| C8 | H31 | 1.087278 |
| C9 | H35 | 1.091922 |
| C9 | H36 | 1.090268 |
| C9 | H34 | 1.091653 |
| C10 | H37 | 1.086708 |
| C10 | C12 | 1.335800 |
| C12 | C14 | 1.497592 |
| C12 | C13 | 1.500358 |
| C13 | H40 | 1.088942 |
| C13 | H39 | 1.091850 |
| C13 | H38 | 1.094265 |
| C14 | H43 | 1.093860 |
| C14 | H41 | 1.089999 |
| C14 | H42 | 1.093075 |
| C15 | H44 | 1.094494 |
| C15 | C17 | 1.471122 |
| C15 | C16 | 1.510012 |
| C16 | C19 | 1.384488 |
| C16 | C18 | 1.391945 |
| C18 | H45 | 1.082804 |
| C18 | C20 | 1.386319 |
| C19 | H46 | 1.082496 |
| C19 | C21 | 1.390126 |
| C20 | C22 | 1.393338 |
| C21 | C22 | 1.382214 |
| C21 | H47 | 1.081978 |
| C22 | H48 | 1.082821 |
| C23 | C24 | 1.388151 |
| C23 | C25 | 1.385402 |
| C24 | H49 | 1.083196 |
| C24 | C26 | 1.387038 |
| C25 | H50 | 1.082879 |
| C25 | C27 | 1.389015 |
| C26 | C28 | 1.389453 |
| C26 | H51 | 1.082297 |
| C27 | C28 | 1.387696 |
| C27 | H52 | 1.082358 |
| C28 | H53 | 1.082166 |
Solvation input
| CPCM Dielectric | -0.03118565Eh |
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 | -1210.10439592 | Eh |
| Nuclear Repulsion | 2564.43539818 | Eh |
| Electronic Energy | -3774.53979409 | Eh |
| One Electron Energy | -6740.28868068 | Eh |
| Two Electron Energy | 2965.74888659 | Eh |
| Potential Energy | -2414.81276826 | Eh |
| Kinetic Energy | 1204.70837235 | Eh |
| Virial Ratio | 2.00447911 | |
| Dispersion correction | -0.029118684 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.38705 | -25.47929 | 0.90776 |
| y | 13.33278 | -13.85388 | -0.52110 |
| z | -4.68776 | 2.64539 | -2.04236 |
| μ [Debye] | 5.83331 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10439592 | Eh |
| Final Single Point Energy | -1210.1335146 | |
| CPCM Dielectric | -0.03118565 | Eh |
| Nuclear Repulsion | 2564.43539818 | Eh |
| Dispersion correction | -0.029118684 | Eh |
Report data
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