GENERAL INFO
| Title: | Cyphenothrin_RS_CONF149_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458988 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C24H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C10 | 1.428355 |
| O1 | C9 | 1.425061 |
| O2 | C13 | 1.339976 |
| O2 | C16 | 1.422221 |
| O3 | C13 | 1.206502 |
| O4 | C21 | 1.363635 |
| O4 | C24 | 1.368179 |
| N5 | C18 | 1.148665 |
| C6 | C7 | 1.489682 |
| C6 | C9 | 1.496885 |
| C6 | H30 | 1.085595 |
| C6 | C8 | 1.522247 |
| C7 | C8 | 1.523611 |
| C7 | C12 | 1.511220 |
| C7 | C11 | 1.510323 |
| C8 | H31 | 1.083592 |
| C8 | C13 | 1.468497 |
| C9 | C10 | 1.465003 |
| C9 | H32 | 1.088911 |
| C10 | C14 | 1.504307 |
| C10 | C15 | 1.504691 |
| C11 | H35 | 1.091762 |
| C11 | H34 | 1.085977 |
| C11 | H33 | 1.091597 |
| C12 | H38 | 1.090745 |
| C12 | H36 | 1.091801 |
| C12 | H37 | 1.091765 |
| C14 | H40 | 1.090668 |
| C14 | H39 | 1.090405 |
| C14 | H41 | 1.092324 |
| C15 | H43 | 1.091468 |
| C15 | H44 | 1.092149 |
| C15 | H42 | 1.089144 |
| C16 | C17 | 1.505497 |
| C16 | H45 | 1.093895 |
| C16 | C18 | 1.467871 |
| C17 | C19 | 1.388792 |
| C17 | C20 | 1.388353 |
| C19 | C21 | 1.385954 |
| C19 | H46 | 1.083628 |
| C20 | C22 | 1.387265 |
| C20 | H47 | 1.082592 |
| C21 | C23 | 1.389297 |
| C22 | H48 | 1.081847 |
| C22 | C23 | 1.386358 |
| C23 | H49 | 1.082866 |
| C24 | C26 | 1.387850 |
| C24 | C25 | 1.389634 |
| C25 | H50 | 1.083025 |
| C25 | C27 | 1.387903 |
| C26 | H51 | 1.082931 |
| C26 | C28 | 1.387337 |
| C27 | C29 | 1.388286 |
| C27 | H52 | 1.082488 |
| C28 | C29 | 1.388171 |
| C28 | H53 | 1.082431 |
| C29 | H54 | 1.082025 |
Solvation input
| CPCM Dielectric | -0.03712115Eh |
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 | -1285.32609938 | Eh |
| Nuclear Repulsion | 2733.41229066 | Eh |
| Electronic Energy | -4018.73839004 | Eh |
| One Electron Energy | -7179.75405542 | Eh |
| Two Electron Energy | 3161.01566538 | Eh |
| Potential Energy | -2565.01213628 | Eh |
| Kinetic Energy | 1279.68603690 | Eh |
| Virial Ratio | 2.00440738 | |
| Dispersion correction | -0.030915159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.42871 | 12.30770 | 1.87899 |
| y | 15.72441 | -13.64563 | 2.07879 |
| z | -5.60203 | 5.89607 | 0.29404 |
| μ [Debye] | 7.16156 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1285.32609938 | Eh |
| Final Single Point Energy | -1285.35701454 | |
| CPCM Dielectric | -0.03712115 | Eh |
| Nuclear Repulsion | 2733.41229066 | Eh |
| Dispersion correction | -0.030915159 | Eh |
Report data
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