GENERAL INFO
| Title: | Cyphenothrin_RR_CONF310_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458656 |
| 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 | 1.420114 |
| O1 | C11 | 1.346893 |
| O2 | C11 | 1.204966 |
| O3 | C23 | 1.369558 |
| O3 | C20 | 1.364184 |
| N4 | C17 | 1.148543 |
| C5 | C9 | 1.508662 |
| C5 | C6 | 1.495207 |
| C5 | C7 | 1.523510 |
| C5 | C8 | 1.508131 |
| C6 | C10 | 1.485789 |
| C6 | C7 | 1.512777 |
| C6 | H29 | 1.087029 |
| C7 | H30 | 1.084670 |
| C7 | C11 | 1.468172 |
| C8 | H32 | 1.087792 |
| C8 | H33 | 1.092207 |
| C8 | H31 | 1.092140 |
| C9 | H36 | 1.089968 |
| C9 | H35 | 1.092376 |
| C9 | H34 | 1.092061 |
| C10 | H37 | 1.086450 |
| C10 | C12 | 1.335321 |
| C12 | C14 | 1.498321 |
| C12 | C13 | 1.497670 |
| C13 | H38 | 1.089264 |
| C13 | H39 | 1.093316 |
| C13 | H40 | 1.093494 |
| C14 | H41 | 1.093522 |
| C14 | H42 | 1.093579 |
| C14 | H43 | 1.090223 |
| C15 | C17 | 1.467472 |
| C15 | C16 | 1.513131 |
| C15 | H44 | 1.092963 |
| C16 | C19 | 1.391436 |
| C16 | C18 | 1.385650 |
| C18 | C20 | 1.389358 |
| C18 | H45 | 1.083129 |
| C19 | C21 | 1.385374 |
| C19 | H46 | 1.082880 |
| C20 | C22 | 1.386208 |
| C21 | H47 | 1.082003 |
| C21 | C22 | 1.387090 |
| C22 | H48 | 1.082712 |
| C23 | C25 | 1.387976 |
| C23 | C24 | 1.390587 |
| C24 | H49 | 1.083008 |
| C24 | C26 | 1.387468 |
| C25 | H50 | 1.083208 |
| C25 | C27 | 1.387614 |
| C26 | C28 | 1.388591 |
| C26 | H51 | 1.082696 |
| C27 | C28 | 1.388322 |
| C27 | H52 | 1.082570 |
| C28 | H53 | 1.082147 |
Solvation input
| CPCM Dielectric | -0.03129780Eh |
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 | -1210.10433073 | Eh |
| Nuclear Repulsion | 2507.64911153 | Eh |
| Electronic Energy | -3717.75344226 | Eh |
| One Electron Energy | -6627.61772316 | Eh |
| Two Electron Energy | 2909.86428090 | Eh |
| Potential Energy | -2414.81274296 | Eh |
| Kinetic Energy | 1204.70841224 | Eh |
| Virial Ratio | 2.00447902 | |
| Dispersion correction | -0.026334461 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 33.25347 | -32.33513 | 0.91833 |
| y | 22.94884 | -21.31607 | 1.63277 |
| z | -4.36268 | 2.48166 | -1.88102 |
| μ [Debye] | 6.74775 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10433073 | Eh |
| Final Single Point Energy | -1210.13066519 | |
| CPCM Dielectric | -0.0312978 | Eh |
| Nuclear Repulsion | 2507.64911153 | Eh |
| Dispersion correction | -0.026334461 | Eh |
Report data
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