GENERAL INFO
| Title: | Cyphenothrin_RR_CONF547_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458734 |
| 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 | C11 | 1.346045 |
| O1 | C15 | 1.423705 |
| O2 | C11 | 1.204918 |
| O3 | C20 | 1.361113 |
| O3 | C23 | 1.370398 |
| N4 | C17 | 1.148051 |
| C5 | C6 | 1.496719 |
| C5 | C9 | 1.509778 |
| C5 | C7 | 1.521775 |
| C5 | C8 | 1.509327 |
| C6 | C10 | 1.477399 |
| C6 | H29 | 1.084838 |
| C6 | C7 | 1.518695 |
| C7 | H30 | 1.084356 |
| C7 | C11 | 1.468814 |
| C8 | H31 | 1.092256 |
| C8 | H33 | 1.091901 |
| C8 | H32 | 1.087597 |
| C9 | H35 | 1.092110 |
| C9 | H36 | 1.089306 |
| C9 | H34 | 1.091622 |
| C10 | H37 | 1.086201 |
| C10 | C12 | 1.336977 |
| C12 | C13 | 1.498105 |
| C12 | C14 | 1.499384 |
| C13 | H40 | 1.093296 |
| C13 | H38 | 1.088302 |
| C13 | H39 | 1.093247 |
| C14 | H41 | 1.093402 |
| C14 | H43 | 1.090032 |
| C14 | H42 | 1.093548 |
| C15 | H44 | 1.093839 |
| C15 | C17 | 1.463841 |
| C15 | C16 | 1.508746 |
| C16 | C18 | 1.389562 |
| C16 | C19 | 1.387320 |
| C18 | H45 | 1.084547 |
| C18 | C20 | 1.386045 |
| C19 | H46 | 1.082240 |
| C19 | C21 | 1.388149 |
| C20 | C22 | 1.391325 |
| C21 | H47 | 1.081940 |
| C21 | C22 | 1.385608 |
| C22 | H48 | 1.082603 |
| C23 | C25 | 1.386271 |
| C23 | C24 | 1.388993 |
| C24 | H49 | 1.083313 |
| C24 | C26 | 1.387188 |
| C25 | H50 | 1.082834 |
| C25 | C27 | 1.388005 |
| C26 | H51 | 1.082342 |
| C26 | C28 | 1.389103 |
| C27 | H52 | 1.082361 |
| C27 | C28 | 1.387766 |
| C28 | H53 | 1.082042 |
Solvation input
| CPCM Dielectric | -0.02995855Eh |
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 | -1210.10768141 | Eh |
| Nuclear Repulsion | 2409.24087460 | Eh |
| Electronic Energy | -3619.34855601 | Eh |
| One Electron Energy | -6429.80123701 | Eh |
| Two Electron Energy | 2810.45268100 | Eh |
| Potential Energy | -2414.82124310 | Eh |
| Kinetic Energy | 1204.71356169 | Eh |
| Virial Ratio | 2.00447751 | |
| Dispersion correction | -0.024124274 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 31.83370 | -30.07472 | 1.75898 |
| y | 23.92640 | -24.14570 | -0.21930 |
| z | -5.35429 | 3.53626 | -1.81803 |
| μ [Debye] | 6.45403 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10768141 | Eh |
| Final Single Point Energy | -1210.13180569 | |
| CPCM Dielectric | -0.02995855 | Eh |
| Nuclear Repulsion | 2409.2408746 | Eh |
| Dispersion correction | -0.024124274 | Eh |
Report data
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