GENERAL INFO
| Title: | Cyphenothrin_RR_CONF379_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458683 |
| 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 | 1.416674 |
| O1 | C11 | 1.348817 |
| O2 | C11 | 1.204599 |
| O3 | C23 | 1.369679 |
| O3 | C20 | 1.364372 |
| N4 | C17 | 1.148463 |
| C5 | C7 | 1.526384 |
| C5 | C9 | 1.509138 |
| C5 | C8 | 1.508848 |
| C5 | C6 | 1.489583 |
| C6 | C7 | 1.514597 |
| C6 | C10 | 1.486525 |
| C6 | H29 | 1.088149 |
| C7 | H30 | 1.084020 |
| C7 | C11 | 1.466275 |
| C8 | H33 | 1.092117 |
| C8 | H32 | 1.091799 |
| C8 | H31 | 1.087664 |
| C9 | H34 | 1.090075 |
| C9 | H36 | 1.092090 |
| C9 | H35 | 1.091674 |
| C10 | H37 | 1.086811 |
| C10 | C12 | 1.335496 |
| C12 | C13 | 1.497759 |
| C12 | C14 | 1.498279 |
| C13 | H38 | 1.092857 |
| C13 | H40 | 1.093381 |
| C13 | H39 | 1.088079 |
| C14 | H43 | 1.093105 |
| C14 | H41 | 1.093331 |
| C14 | H42 | 1.089925 |
| C15 | H44 | 1.094956 |
| C15 | C17 | 1.464911 |
| C15 | C16 | 1.512838 |
| C16 | C18 | 1.389143 |
| C16 | C19 | 1.386325 |
| C18 | H45 | 1.083387 |
| C18 | C20 | 1.385724 |
| C19 | H46 | 1.082673 |
| C19 | C21 | 1.387794 |
| C20 | C22 | 1.390509 |
| C21 | C22 | 1.385175 |
| C21 | H47 | 1.081769 |
| C22 | H48 | 1.082642 |
| C23 | C24 | 1.389577 |
| C23 | C25 | 1.387054 |
| C24 | C26 | 1.387109 |
| C24 | H49 | 1.083017 |
| C25 | C27 | 1.387704 |
| C25 | H50 | 1.082834 |
| C26 | H51 | 1.082310 |
| C26 | C28 | 1.388558 |
| C27 | H52 | 1.082310 |
| C27 | C28 | 1.387767 |
| C28 | H53 | 1.081962 |
Solvation input
| CPCM Dielectric | -0.02966310Eh |
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 | -1210.10564558 | Eh |
| Nuclear Repulsion | 2455.03961318 | Eh |
| Electronic Energy | -3665.14525875 | Eh |
| One Electron Energy | -6521.53075165 | Eh |
| Two Electron Energy | 2856.38549289 | Eh |
| Potential Energy | -2414.82780787 | Eh |
| Kinetic Energy | 1204.72216229 | Eh |
| Virial Ratio | 2.00446865 | |
| Dispersion correction | -0.025866862 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 21.81551 | -21.09788 | 0.71763 |
| y | 22.13487 | -22.09461 | 0.04025 |
| z | -1.84411 | 0.62314 | -1.22098 |
| μ [Debye] | 3.60128 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10564558 | Eh |
| Final Single Point Energy | -1210.13151244 | |
| CPCM Dielectric | -0.0296631 | Eh |
| Nuclear Repulsion | 2455.03961318 | Eh |
| Dispersion correction | -0.025866862 | Eh |
Report data
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