GENERAL INFO
| Title: | Cyphenothrin_RR_CONF188_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458606 |
| 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 | 1.418379 |
| O1 | C11 | 1.347228 |
| O2 | C11 | 1.203597 |
| O3 | C20 | 1.361590 |
| O3 | C23 | 1.371446 |
| N4 | C17 | 1.148362 |
| C5 | C6 | 1.501674 |
| C5 | C7 | 1.523309 |
| C5 | C9 | 1.508981 |
| C5 | C8 | 1.509123 |
| C6 | C10 | 1.476611 |
| C6 | H29 | 1.084771 |
| C6 | C7 | 1.510433 |
| C7 | H30 | 1.084987 |
| C7 | C11 | 1.469915 |
| C8 | H31 | 1.092407 |
| C8 | H33 | 1.091951 |
| C8 | H32 | 1.088567 |
| C9 | H34 | 1.089184 |
| C9 | H36 | 1.092039 |
| C9 | H35 | 1.091797 |
| C10 | H37 | 1.086297 |
| C10 | C12 | 1.336950 |
| C12 | C13 | 1.498055 |
| C12 | C14 | 1.499670 |
| C13 | H40 | 1.093184 |
| C13 | H38 | 1.088198 |
| C13 | H39 | 1.093333 |
| C14 | H43 | 1.090106 |
| C14 | H41 | 1.093403 |
| C14 | H42 | 1.093496 |
| C15 | C17 | 1.464983 |
| C15 | C16 | 1.513240 |
| C15 | H44 | 1.095293 |
| C16 | C18 | 1.387560 |
| C16 | C19 | 1.386896 |
| C18 | H45 | 1.083663 |
| C18 | C20 | 1.387180 |
| C19 | C21 | 1.387156 |
| C19 | H46 | 1.082553 |
| C20 | C22 | 1.390606 |
| C21 | C22 | 1.386207 |
| C21 | H47 | 1.082051 |
| C22 | H48 | 1.082359 |
| C23 | C24 | 1.385790 |
| C23 | C25 | 1.389019 |
| C24 | H49 | 1.082920 |
| C24 | C26 | 1.388513 |
| C25 | C27 | 1.386832 |
| C25 | H50 | 1.083216 |
| C26 | C28 | 1.387556 |
| C26 | H51 | 1.082350 |
| C27 | H52 | 1.082397 |
| C27 | C28 | 1.389152 |
| C28 | H53 | 1.082029 |
Solvation input
| CPCM Dielectric | -0.03115204Eh |
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 | -1210.10675893 | Eh |
| Nuclear Repulsion | 2455.28277919 | Eh |
| Electronic Energy | -3665.38953812 | Eh |
| One Electron Energy | -6522.05920251 | Eh |
| Two Electron Energy | 2856.66966439 | Eh |
| Potential Energy | -2414.82047999 | Eh |
| Kinetic Energy | 1204.71372106 | Eh |
| Virial Ratio | 2.00447661 | |
| Dispersion correction | -0.025864095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.98113 | -29.62236 | 1.35877 |
| y | 16.98680 | -17.49325 | -0.50645 |
| z | -3.44308 | 2.24843 | -1.19465 |
| μ [Debye] | 4.77556 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10675893 | Eh |
| Final Single Point Energy | -1210.13262302 | |
| CPCM Dielectric | -0.03115204 | Eh |
| Nuclear Repulsion | 2455.28277919 | Eh |
| Dispersion correction | -0.025864095 | Eh |
Report data
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