GENERAL INFO
| Title: | Cyphenothrin_RR_CONF331_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458666 |
| 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 | 1.422046 |
| O1 | C11 | 1.342207 |
| O2 | C11 | 1.206978 |
| O3 | C20 | 1.364021 |
| O3 | C23 | 1.368908 |
| N4 | C17 | 1.148296 |
| C5 | C6 | 1.488162 |
| C5 | C9 | 1.510817 |
| C5 | C7 | 1.521571 |
| C5 | C8 | 1.510334 |
| C6 | H29 | 1.086532 |
| C6 | C10 | 1.483008 |
| C6 | C7 | 1.528070 |
| C7 | H30 | 1.084037 |
| C7 | C11 | 1.467846 |
| C8 | H32 | 1.091952 |
| C8 | H33 | 1.091777 |
| C8 | H31 | 1.087280 |
| C9 | H35 | 1.091957 |
| C9 | H36 | 1.090021 |
| C9 | H34 | 1.091655 |
| C10 | H37 | 1.086072 |
| C10 | C12 | 1.336119 |
| C12 | C14 | 1.496472 |
| C12 | C13 | 1.500507 |
| C13 | H40 | 1.091832 |
| C13 | H38 | 1.094211 |
| C13 | H39 | 1.089852 |
| C14 | H43 | 1.093622 |
| C14 | H42 | 1.090035 |
| C14 | H41 | 1.093333 |
| C15 | C16 | 1.510187 |
| C15 | H44 | 1.094594 |
| C15 | C17 | 1.464373 |
| C16 | C19 | 1.391076 |
| C16 | C18 | 1.385273 |
| C18 | C20 | 1.389209 |
| C18 | H45 | 1.083178 |
| C19 | H46 | 1.083353 |
| C19 | C21 | 1.385280 |
| C20 | C22 | 1.386528 |
| C21 | C22 | 1.387761 |
| C21 | H47 | 1.081999 |
| C22 | H48 | 1.082694 |
| C23 | C24 | 1.388113 |
| C23 | C25 | 1.390142 |
| C24 | H49 | 1.082964 |
| C24 | C26 | 1.387129 |
| C25 | H50 | 1.082859 |
| C25 | C27 | 1.387777 |
| C26 | H51 | 1.082418 |
| C26 | C28 | 1.388152 |
| C27 | H52 | 1.082440 |
| C27 | C28 | 1.387985 |
| C28 | H53 | 1.081993 |
Solvation input
| CPCM Dielectric | -0.03002983Eh |
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 | -1210.10272208 | Eh |
| Nuclear Repulsion | 2531.08073452 | Eh |
| Electronic Energy | -3741.18345661 | Eh |
| One Electron Energy | -6673.30242892 | Eh |
| Two Electron Energy | 2932.11897231 | Eh |
| Potential Energy | -2414.81697336 | Eh |
| Kinetic Energy | 1204.71425128 | Eh |
| Virial Ratio | 2.00447282 | |
| Dispersion correction | -0.028198233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 23.85095 | -22.13925 | 1.71170 |
| y | 18.96693 | -18.83630 | 0.13063 |
| z | 10.37544 | -9.85706 | 0.51838 |
| μ [Debye] | 4.55804 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10272208 | Eh |
| Final Single Point Energy | -1210.13092032 | |
| CPCM Dielectric | -0.03002983 | Eh |
| Nuclear Repulsion | 2531.08073452 | Eh |
| Dispersion correction | -0.028198233 | Eh |
Report data
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