GENERAL INFO
| Title: | Cyphenothrin_RR_CONF175_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420578 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C24H25NO3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C15 | 1.413596 |
| O1 | C11 | 1.346864 |
| O2 | C11 | 1.204966 |
| O3 | C23 | 1.369379 |
| O3 | C20 | 1.364749 |
| N4 | C17 | 1.148481 |
| C5 | C6 | 1.497406 |
| C5 | C9 | 1.509682 |
| C5 | C8 | 1.507962 |
| C5 | C7 | 1.523735 |
| C6 | C10 | 1.482755 |
| C6 | H29 | 1.085259 |
| C6 | C7 | 1.516968 |
| C7 | C11 | 1.470504 |
| C7 | H30 | 1.084781 |
| C8 | H31 | 1.092430 |
| C8 | H33 | 1.092185 |
| C8 | H32 | 1.087590 |
| C9 | H35 | 1.092124 |
| C9 | H34 | 1.090899 |
| C9 | H36 | 1.089260 |
| C10 | H37 | 1.086382 |
| C10 | C12 | 1.336119 |
| C12 | C13 | 1.497541 |
| C12 | C14 | 1.498790 |
| C13 | H38 | 1.093065 |
| C13 | H39 | 1.088687 |
| C13 | H40 | 1.093213 |
| C14 | H41 | 1.093285 |
| C14 | H43 | 1.090063 |
| C14 | H42 | 1.093407 |
| C15 | H44 | 1.093938 |
| C15 | C16 | 1.517010 |
| C15 | C17 | 1.468850 |
| C16 | C19 | 1.389205 |
| C16 | C18 | 1.386300 |
| C18 | C20 | 1.387037 |
| C18 | H45 | 1.082132 |
| C19 | H46 | 1.082670 |
| C19 | C21 | 1.386989 |
| C20 | C22 | 1.386038 |
| C21 | H47 | 1.081846 |
| C21 | C22 | 1.385687 |
| C22 | H48 | 1.082518 |
| C23 | C25 | 1.387771 |
| C23 | C24 | 1.391013 |
| C24 | H49 | 1.082867 |
| C24 | C26 | 1.387386 |
| C25 | H50 | 1.082897 |
| C25 | C27 | 1.387655 |
| C26 | H51 | 1.082499 |
| C26 | C28 | 1.388798 |
| C27 | C28 | 1.387735 |
| C27 | H52 | 1.082369 |
| C28 | H53 | 1.082058 |
Solvation input
| CPCM Dielectric | -0.03287067Eh |
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 | -1210.10186035 | Eh |
| Nuclear Repulsion | 2590.32609103 | Eh |
| Electronic Energy | -3800.42795138 | Eh |
| One Electron Energy | -6791.77168177 | Eh |
| Two Electron Energy | 2991.34373038 | Eh |
| Potential Energy | -2414.81528742 | Eh |
| Kinetic Energy | 1204.71342707 | Eh |
| Virial Ratio | 2.00447279 | |
| Dispersion correction | -0.030649215 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.02292 | -32.17941 | 1.84352 |
| y | 13.83704 | -13.74652 | 0.09051 |
| z | -2.55298 | 0.45432 | -2.09866 |
| μ [Debye] | 7.10392 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10186035 | Eh |
| Final Single Point Energy | -1210.13250957 | |
| CPCM Dielectric | -0.03287067 | Eh |
| Nuclear Repulsion | 2590.32609103 | Eh |
| Dispersion correction | -0.030649215 | Eh |
Report data
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