GENERAL INFO
| Title: | Cyphenothrin_RR_CONF104_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458568 |
| 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 | 1.415561 |
| O1 | C11 | 1.343771 |
| O2 | C11 | 1.204951 |
| O3 | C20 | 1.361651 |
| O3 | C23 | 1.369515 |
| N4 | C17 | 1.148578 |
| C5 | C6 | 1.498009 |
| C5 | C9 | 1.509941 |
| C5 | C7 | 1.520822 |
| C5 | C8 | 1.509524 |
| C6 | H29 | 1.084789 |
| C6 | C10 | 1.476581 |
| C6 | C7 | 1.519188 |
| C7 | C11 | 1.470370 |
| C7 | H30 | 1.084653 |
| C8 | H32 | 1.087556 |
| C8 | H31 | 1.091933 |
| C8 | H33 | 1.091883 |
| C9 | H36 | 1.091895 |
| C9 | H35 | 1.091683 |
| C9 | H34 | 1.089432 |
| C10 | C12 | 1.336158 |
| C10 | H37 | 1.085981 |
| C12 | C14 | 1.497061 |
| C12 | C13 | 1.505661 |
| C13 | H39 | 1.090065 |
| C13 | H38 | 1.092636 |
| C13 | H40 | 1.091090 |
| C14 | H41 | 1.090203 |
| C14 | H42 | 1.093437 |
| C14 | H43 | 1.093924 |
| C15 | C16 | 1.514110 |
| C15 | C17 | 1.465172 |
| C15 | H44 | 1.095130 |
| C16 | C18 | 1.389608 |
| C16 | C19 | 1.386632 |
| C18 | C20 | 1.388036 |
| C18 | H45 | 1.083171 |
| C19 | C21 | 1.387632 |
| C19 | H46 | 1.082771 |
| C20 | C22 | 1.390095 |
| C21 | H47 | 1.081956 |
| C21 | C22 | 1.384380 |
| C22 | H48 | 1.082690 |
| C23 | C25 | 1.389551 |
| C23 | C24 | 1.387840 |
| C24 | H49 | 1.082826 |
| C24 | C26 | 1.387604 |
| C25 | C27 | 1.387700 |
| C25 | H50 | 1.083076 |
| C26 | H51 | 1.082439 |
| C26 | C28 | 1.387867 |
| C27 | C28 | 1.388585 |
| C27 | H52 | 1.082387 |
| C28 | H53 | 1.082028 |
Solvation input
| CPCM Dielectric | -0.03117034Eh |
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 | -1210.10298000 | Eh |
| Nuclear Repulsion | 2593.70576028 | Eh |
| Electronic Energy | -3803.80874028 | Eh |
| One Electron Energy | -6798.52887111 | Eh |
| Two Electron Energy | 2994.72013082 | Eh |
| Potential Energy | -2414.81309884 | Eh |
| Kinetic Energy | 1204.71011885 | Eh |
| Virial Ratio | 2.00447648 | |
| Dispersion correction | -0.029436184 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 29.63608 | -28.31808 | 1.31800 |
| y | 9.88430 | -10.00610 | -0.12180 |
| z | 1.10524 | -1.43670 | -0.33146 |
| μ [Debye] | 3.46824 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10298 | Eh |
| Final Single Point Energy | -1210.13241618 | |
| CPCM Dielectric | -0.03117034 | Eh |
| Nuclear Repulsion | 2593.70576028 | Eh |
| Dispersion correction | -0.029436184 | Eh |
Report data
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