GENERAL INFO
| Title: | Cyphenothrin_RR_CONF979_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420375 |
| 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 | 1.420637 |
| O1 | C11 | 1.341866 |
| O2 | C11 | 1.207139 |
| O3 | C20 | 1.360333 |
| O3 | C23 | 1.374022 |
| N4 | C17 | 1.148760 |
| C5 | C9 | 1.510413 |
| C5 | C8 | 1.510225 |
| C5 | C6 | 1.488706 |
| C5 | C7 | 1.523661 |
| C6 | C10 | 1.485188 |
| C6 | C7 | 1.523559 |
| C6 | H29 | 1.087052 |
| C7 | H30 | 1.084116 |
| C7 | C11 | 1.468135 |
| C8 | H31 | 1.091944 |
| C8 | H32 | 1.091752 |
| C8 | H33 | 1.087630 |
| C9 | H34 | 1.090117 |
| C9 | H35 | 1.091641 |
| C9 | H36 | 1.092052 |
| C10 | H37 | 1.086364 |
| C10 | C12 | 1.335850 |
| C12 | C13 | 1.499392 |
| C12 | C14 | 1.497296 |
| C13 | H38 | 1.090364 |
| C13 | H39 | 1.091838 |
| C13 | H40 | 1.094487 |
| C14 | H41 | 1.093548 |
| C14 | H43 | 1.090019 |
| C14 | H42 | 1.093311 |
| C15 | C16 | 1.507250 |
| C15 | C17 | 1.469311 |
| C15 | H44 | 1.094449 |
| C16 | C19 | 1.385502 |
| C16 | C18 | 1.391393 |
| C18 | H45 | 1.083642 |
| C18 | C20 | 1.386576 |
| C19 | H46 | 1.082433 |
| C19 | C21 | 1.389442 |
| C20 | C22 | 1.392219 |
| C21 | C22 | 1.382823 |
| C21 | H47 | 1.081953 |
| C22 | H48 | 1.082780 |
| C23 | C24 | 1.388877 |
| C23 | C25 | 1.385248 |
| C24 | C26 | 1.386872 |
| C24 | H49 | 1.083208 |
| C25 | H50 | 1.082819 |
| C25 | C27 | 1.388769 |
| C26 | H51 | 1.082378 |
| C26 | C28 | 1.389337 |
| C27 | H52 | 1.082359 |
| C27 | C28 | 1.387443 |
| C28 | H53 | 1.082058 |
Solvation input
| CPCM Dielectric | -0.03344471Eh |
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 | -1210.10349863 | Eh |
| Nuclear Repulsion | 2534.00883486 | Eh |
| Electronic Energy | -3744.11233349 | Eh |
| One Electron Energy | -6679.01371913 | Eh |
| Two Electron Energy | 2934.90138565 | Eh |
| Potential Energy | -2414.81016975 | Eh |
| Kinetic Energy | 1204.70667112 | Eh |
| Virial Ratio | 2.00447979 | |
| Dispersion correction | -0.027709846 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 26.25883 | -24.66479 | 1.59404 |
| y | 17.98354 | -18.15855 | -0.17501 |
| z | -10.01649 | 7.57507 | -2.44143 |
| μ [Debye] | 7.42455 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10349863 | Eh |
| Final Single Point Energy | -1210.13120847 | |
| CPCM Dielectric | -0.03344471 | Eh |
| Nuclear Repulsion | 2534.00883486 | Eh |
| Dispersion correction | -0.027709846 | Eh |
Report data
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