GENERAL INFO
| Title: | Cyphenothrin_RR_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413584 |
| 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 | C11 | 1.351637 |
| O1 | C15 | 1.414392 |
| O2 | C11 | 1.204712 |
| O3 | C23 | 1.367220 |
| O3 | C20 | 1.363947 |
| N4 | C17 | 1.148496 |
| C5 | C6 | 1.486040 |
| C5 | C9 | 1.510009 |
| C5 | C8 | 1.508573 |
| C5 | C7 | 1.523366 |
| C6 | C10 | 1.483337 |
| C6 | H29 | 1.087058 |
| C6 | C7 | 1.527519 |
| C7 | C11 | 1.464232 |
| C7 | H30 | 1.083732 |
| C8 | H32 | 1.091676 |
| C8 | H33 | 1.087457 |
| C8 | H31 | 1.092035 |
| C9 | H34 | 1.091510 |
| C9 | H36 | 1.089854 |
| C9 | H35 | 1.091986 |
| C10 | C12 | 1.335968 |
| C10 | H37 | 1.086004 |
| C12 | C14 | 1.497867 |
| C12 | C13 | 1.497189 |
| C13 | H39 | 1.093141 |
| C13 | H40 | 1.088916 |
| C13 | H38 | 1.093065 |
| C14 | H43 | 1.090002 |
| C14 | H42 | 1.093236 |
| C14 | H41 | 1.093323 |
| C15 | C16 | 1.516738 |
| C15 | H44 | 1.094152 |
| C15 | C17 | 1.468447 |
| C16 | C18 | 1.390215 |
| C16 | C19 | 1.387243 |
| C18 | H45 | 1.083296 |
| C18 | C20 | 1.386502 |
| C19 | C21 | 1.388375 |
| C19 | H46 | 1.082348 |
| C20 | C22 | 1.389826 |
| C21 | H47 | 1.081958 |
| C21 | C22 | 1.384397 |
| C22 | H48 | 1.082484 |
| C23 | C24 | 1.389969 |
| C23 | C25 | 1.388642 |
| C24 | H49 | 1.082515 |
| C24 | C26 | 1.388371 |
| C25 | H50 | 1.082889 |
| C25 | C27 | 1.386619 |
| C26 | C28 | 1.387865 |
| C26 | H51 | 1.082500 |
| C27 | H52 | 1.082415 |
| C27 | C28 | 1.388311 |
| C28 | H53 | 1.081971 |
Solvation input
| CPCM Dielectric | -0.03073807Eh |
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 | -1210.10424347 | Eh |
| Nuclear Repulsion | 2558.84954816 | Eh |
| Electronic Energy | -3768.95379163 | Eh |
| One Electron Energy | -6729.30062366 | Eh |
| Two Electron Energy | 2960.34683203 | Eh |
| Potential Energy | -2414.81415164 | Eh |
| Kinetic Energy | 1204.70990818 | Eh |
| Virial Ratio | 2.00447770 | |
| Dispersion correction | -0.028828524 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 27.88743 | -26.13703 | 1.75040 |
| y | 7.33114 | -8.54618 | -1.21504 |
| z | 2.17434 | -3.39304 | -1.21870 |
| μ [Debye] | 6.23929 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10424347 | Eh |
| Final Single Point Energy | -1210.13307199 | |
| CPCM Dielectric | -0.03073807 | Eh |
| Nuclear Repulsion | 2558.84954816 | Eh |
| Dispersion correction | -0.028828524 | Eh |
Report data
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