GENERAL INFO
| Title: | Cyphenothrin_RR_CONF685_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/413605 |
| 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 | 1.418031 |
| O1 | C11 | 1.346651 |
| O2 | C11 | 1.205318 |
| O3 | C20 | 1.363989 |
| O3 | C23 | 1.368731 |
| N4 | C17 | 1.148746 |
| C5 | C9 | 1.508752 |
| C5 | C7 | 1.524857 |
| C5 | C8 | 1.508240 |
| C5 | C6 | 1.490945 |
| C6 | C10 | 1.486006 |
| C6 | H29 | 1.088031 |
| C6 | C7 | 1.511420 |
| C7 | H30 | 1.084607 |
| C7 | C11 | 1.469106 |
| C8 | H31 | 1.091947 |
| C8 | H33 | 1.091872 |
| C8 | H32 | 1.088942 |
| C9 | H34 | 1.092077 |
| C9 | H35 | 1.090216 |
| C9 | H36 | 1.091678 |
| C10 | C12 | 1.335304 |
| C10 | H37 | 1.086746 |
| C12 | C13 | 1.497401 |
| C12 | C14 | 1.497923 |
| C13 | H38 | 1.093264 |
| C13 | H39 | 1.088642 |
| C13 | H40 | 1.093556 |
| C14 | H41 | 1.093279 |
| C14 | H42 | 1.090082 |
| C14 | H43 | 1.093450 |
| C15 | C16 | 1.508108 |
| C15 | H44 | 1.093970 |
| C15 | C17 | 1.469356 |
| C16 | C19 | 1.390218 |
| C16 | C18 | 1.387068 |
| C18 | H45 | 1.083722 |
| C18 | C20 | 1.387911 |
| C19 | H46 | 1.082536 |
| C19 | C21 | 1.386176 |
| C20 | C22 | 1.388071 |
| C21 | C22 | 1.387370 |
| C21 | H47 | 1.081979 |
| C22 | H48 | 1.082870 |
| C23 | C25 | 1.389617 |
| C23 | C24 | 1.387677 |
| C24 | C26 | 1.387378 |
| C24 | H49 | 1.082888 |
| C25 | C27 | 1.387576 |
| C25 | H50 | 1.083029 |
| C26 | C28 | 1.388030 |
| C26 | H51 | 1.082432 |
| C27 | H52 | 1.082426 |
| C27 | C28 | 1.388563 |
| C28 | H53 | 1.082033 |
Solvation input
| CPCM Dielectric | -0.03126251Eh |
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 | -1210.10632630 | Eh |
| Nuclear Repulsion | 2382.62321800 | Eh |
| Electronic Energy | -3592.72954430 | Eh |
| One Electron Energy | -6376.44713702 | Eh |
| Two Electron Energy | 2783.71759272 | Eh |
| Potential Energy | -2414.81741158 | Eh |
| Kinetic Energy | 1204.71108528 | Eh |
| Virial Ratio | 2.00447845 | |
| Dispersion correction | -0.024414732 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 25.09519 | -22.58151 | 2.51368 |
| y | 24.51513 | -26.03192 | -1.51679 |
| z | 9.55875 | -9.30207 | 0.25668 |
| μ [Debye] | 7.49081 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.1063263 | Eh |
| Final Single Point Energy | -1210.13074103 | |
| CPCM Dielectric | -0.03126251 | Eh |
| Nuclear Repulsion | 2382.623218 | Eh |
| Dispersion correction | -0.024414732 | Eh |
Report data
This HTML file
