GENERAL INFO
| Title: | Cyphenothrin_RR_CONF416_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413667 |
| 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 | 1.422402 |
| O1 | C11 | 1.343477 |
| O2 | C11 | 1.206537 |
| O3 | C20 | 1.365789 |
| O3 | C23 | 1.370395 |
| N4 | C17 | 1.148427 |
| C5 | C8 | 1.510404 |
| C5 | C9 | 1.511355 |
| C5 | C6 | 1.488200 |
| C5 | C7 | 1.520751 |
| C6 | C10 | 1.483990 |
| C6 | H29 | 1.086449 |
| C6 | C7 | 1.530075 |
| C7 | C11 | 1.468113 |
| C7 | H30 | 1.083986 |
| C8 | H32 | 1.091858 |
| C8 | H33 | 1.091607 |
| C8 | H31 | 1.087223 |
| C9 | H34 | 1.091697 |
| C9 | H36 | 1.090036 |
| C9 | H35 | 1.092057 |
| C10 | H37 | 1.086251 |
| C10 | C12 | 1.336060 |
| C12 | C13 | 1.497192 |
| C12 | C14 | 1.497821 |
| C13 | H38 | 1.093474 |
| C13 | H40 | 1.093190 |
| C13 | H39 | 1.088701 |
| C14 | H41 | 1.089963 |
| C14 | H43 | 1.093284 |
| C14 | H42 | 1.093335 |
| C15 | C17 | 1.464220 |
| C15 | H44 | 1.094253 |
| C15 | C16 | 1.510468 |
| C16 | C19 | 1.387388 |
| C16 | C18 | 1.389591 |
| C18 | H45 | 1.084366 |
| C18 | C20 | 1.386738 |
| C19 | H46 | 1.082240 |
| C19 | C21 | 1.387848 |
| C20 | C22 | 1.388327 |
| C21 | H47 | 1.081913 |
| C21 | C22 | 1.386051 |
| C22 | H48 | 1.082718 |
| C23 | C25 | 1.389973 |
| C23 | C24 | 1.387601 |
| C24 | C26 | 1.387898 |
| C24 | H49 | 1.082968 |
| C25 | H50 | 1.083093 |
| C25 | C27 | 1.387203 |
| C26 | C28 | 1.387918 |
| C26 | H51 | 1.082575 |
| C27 | C28 | 1.388738 |
| C27 | H52 | 1.082442 |
| C28 | H53 | 1.082138 |
Solvation input
| CPCM Dielectric | -0.03042688Eh |
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 | -1210.10251568 | Eh |
| Nuclear Repulsion | 2580.97340003 | Eh |
| Electronic Energy | -3791.07591571 | Eh |
| One Electron Energy | -6773.17993136 | Eh |
| Two Electron Energy | 2982.10401565 | Eh |
| Potential Energy | -2414.80859836 | Eh |
| Kinetic Energy | 1204.70608268 | Eh |
| Virial Ratio | 2.00447946 | |
| Dispersion correction | -0.029218153 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 24.30739 | -23.30591 | 1.00148 |
| y | 10.64514 | -10.79573 | -0.15059 |
| z | -5.49703 | 4.75789 | -0.73914 |
| μ [Debye] | 3.18686 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10251568 | Eh |
| Final Single Point Energy | -1210.13173383 | |
| CPCM Dielectric | -0.03042688 | Eh |
| Nuclear Repulsion | 2580.97340003 | Eh |
| Dispersion correction | -0.029218153 | Eh |
Report data
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