GENERAL INFO
| Title: | Cyphenothrin_RR_CONF153_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/420586 |
| 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 | 1.418352 |
| O1 | C11 | 1.347261 |
| O2 | C11 | 1.203984 |
| O3 | C23 | 1.367953 |
| O3 | C20 | 1.365198 |
| N4 | C17 | 1.148280 |
| C5 | C7 | 1.523260 |
| C5 | C6 | 1.500443 |
| C5 | C8 | 1.509202 |
| C5 | C9 | 1.509318 |
| C6 | C7 | 1.512014 |
| C6 | H29 | 1.084650 |
| C6 | C10 | 1.476905 |
| C7 | H30 | 1.084833 |
| C7 | C11 | 1.469899 |
| C8 | H31 | 1.092246 |
| C8 | H33 | 1.091978 |
| C8 | H32 | 1.088526 |
| C9 | H36 | 1.089173 |
| C9 | H35 | 1.092071 |
| C9 | H34 | 1.091796 |
| C10 | H37 | 1.086292 |
| C10 | C12 | 1.337116 |
| C12 | C13 | 1.498797 |
| C12 | C14 | 1.499562 |
| C13 | H38 | 1.092887 |
| C13 | H39 | 1.088294 |
| C13 | H40 | 1.093529 |
| C14 | H41 | 1.093544 |
| C14 | H42 | 1.090192 |
| C14 | H43 | 1.093400 |
| C15 | C17 | 1.464668 |
| C15 | C16 | 1.512605 |
| C15 | H44 | 1.095300 |
| C16 | C18 | 1.389458 |
| C16 | C19 | 1.385916 |
| C18 | H45 | 1.083673 |
| C18 | C20 | 1.385001 |
| C19 | H46 | 1.082625 |
| C19 | C21 | 1.388135 |
| C20 | C22 | 1.390285 |
| C21 | C22 | 1.384968 |
| C21 | H47 | 1.081913 |
| C22 | H48 | 1.082781 |
| C23 | C25 | 1.388149 |
| C23 | C24 | 1.390085 |
| C24 | H49 | 1.083087 |
| C24 | C26 | 1.388165 |
| C25 | C27 | 1.386839 |
| C25 | H50 | 1.082903 |
| C26 | H51 | 1.082467 |
| C26 | C28 | 1.388101 |
| C27 | H52 | 1.082393 |
| C27 | C28 | 1.388414 |
| C28 | H53 | 1.082009 |
Solvation input
| CPCM Dielectric | -0.03131501Eh |
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 | -1210.10676374 | Eh |
| Nuclear Repulsion | 2488.99157293 | Eh |
| Electronic Energy | -3699.09833667 | Eh |
| One Electron Energy | -6589.18374187 | Eh |
| Two Electron Energy | 2890.08540520 | Eh |
| Potential Energy | -2414.81580209 | Eh |
| Kinetic Energy | 1204.70903834 | Eh |
| Virial Ratio | 2.00448052 | |
| Dispersion correction | -0.026695213 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 34.76790 | -32.96817 | 1.79972 |
| y | 13.02785 | -13.42716 | -0.39932 |
| z | -4.41096 | 3.12563 | -1.28533 |
| μ [Debye] | 5.71228 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10676374 | Eh |
| Final Single Point Energy | -1210.13345896 | |
| CPCM Dielectric | -0.03131501 | Eh |
| Nuclear Repulsion | 2488.99157293 | Eh |
| Dispersion correction | -0.026695213 | Eh |
Report data
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