GENERAL INFO
| Title: | Cyphenothrin_RR_CONF169_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458598 |
| 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 | 1.416340 |
| O1 | C11 | 1.343456 |
| O2 | C11 | 1.205491 |
| O3 | C20 | 1.361462 |
| O3 | C23 | 1.368586 |
| N4 | C17 | 1.148514 |
| C5 | C8 | 1.510418 |
| C5 | C9 | 1.511468 |
| C5 | C6 | 1.496219 |
| C5 | C7 | 1.520877 |
| C6 | H29 | 1.083777 |
| C6 | C10 | 1.474450 |
| C6 | C7 | 1.526466 |
| C7 | C11 | 1.469685 |
| C7 | H30 | 1.084408 |
| C8 | H32 | 1.092038 |
| C8 | H33 | 1.091783 |
| C8 | H31 | 1.087219 |
| C9 | H36 | 1.091870 |
| C9 | H34 | 1.089309 |
| C9 | H35 | 1.091740 |
| C10 | C12 | 1.337660 |
| C10 | H37 | 1.086093 |
| C12 | C13 | 1.497520 |
| C12 | C14 | 1.499661 |
| C13 | H40 | 1.093277 |
| C13 | H38 | 1.088609 |
| C13 | H39 | 1.092859 |
| C14 | H42 | 1.093557 |
| C14 | H41 | 1.093498 |
| C14 | H43 | 1.090032 |
| C15 | C17 | 1.466185 |
| C15 | H44 | 1.095087 |
| C15 | C16 | 1.512568 |
| C16 | C19 | 1.386790 |
| C16 | C18 | 1.389967 |
| C18 | H45 | 1.083002 |
| C18 | C20 | 1.388296 |
| C19 | H46 | 1.082704 |
| C19 | C21 | 1.387662 |
| C20 | C22 | 1.390358 |
| C21 | C22 | 1.384044 |
| C21 | H47 | 1.081999 |
| C22 | H48 | 1.082776 |
| C23 | C25 | 1.389899 |
| C23 | C24 | 1.387580 |
| C24 | H49 | 1.083006 |
| C24 | C26 | 1.387532 |
| C25 | H50 | 1.082847 |
| C25 | C27 | 1.387612 |
| C26 | C28 | 1.387671 |
| C26 | H51 | 1.082424 |
| C27 | H52 | 1.082426 |
| C27 | C28 | 1.388534 |
| C28 | H53 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03148837Eh |
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 | -1210.10460883 | Eh |
| Nuclear Repulsion | 2564.65436486 | Eh |
| Electronic Energy | -3774.75897369 | Eh |
| One Electron Energy | -6740.35523546 | Eh |
| Two Electron Energy | 2965.59626177 | Eh |
| Potential Energy | -2414.80499502 | Eh |
| Kinetic Energy | 1204.70038620 | Eh |
| Virial Ratio | 2.00448595 | |
| Dispersion correction | -0.028189859 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.26769 | -27.98496 | 1.28273 |
| y | 10.34933 | -10.47382 | -0.12449 |
| z | -0.89518 | 0.49405 | -0.40113 |
| μ [Debye] | 3.43076 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10460883 | Eh |
| Final Single Point Energy | -1210.13279869 | |
| CPCM Dielectric | -0.03148837 | Eh |
| Nuclear Repulsion | 2564.65436486 | Eh |
| Dispersion correction | -0.028189859 | Eh |
Report data
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