GENERAL INFO
| Title: | Cyphenothrin_RR_CONF452_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458716 |
| 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 | 1.347726 |
| O1 | C15 | 1.418954 |
| O2 | C11 | 1.204854 |
| O3 | C20 | 1.366838 |
| O3 | C23 | 1.367983 |
| N4 | C17 | 1.148511 |
| C5 | C9 | 1.509914 |
| C5 | C7 | 1.525028 |
| C5 | C8 | 1.508887 |
| C5 | C6 | 1.489824 |
| C6 | C10 | 1.486228 |
| C6 | H29 | 1.088332 |
| C6 | C7 | 1.515734 |
| C7 | H30 | 1.083970 |
| C7 | C11 | 1.466832 |
| C8 | H32 | 1.087653 |
| C8 | H31 | 1.091959 |
| C8 | H33 | 1.091993 |
| C9 | H35 | 1.092156 |
| C9 | H36 | 1.090076 |
| C9 | H34 | 1.091695 |
| C10 | H37 | 1.087086 |
| C10 | C12 | 1.335429 |
| C12 | C14 | 1.498406 |
| C12 | C13 | 1.497964 |
| C13 | H39 | 1.088135 |
| C13 | H40 | 1.093748 |
| C13 | H38 | 1.092755 |
| C14 | H43 | 1.093073 |
| C14 | H41 | 1.093456 |
| C14 | H42 | 1.090096 |
| C15 | C17 | 1.464644 |
| C15 | H44 | 1.095188 |
| C15 | C16 | 1.511053 |
| C16 | C18 | 1.390693 |
| C16 | C19 | 1.385900 |
| C18 | H45 | 1.083911 |
| C18 | C20 | 1.383711 |
| C19 | H46 | 1.082591 |
| C19 | C21 | 1.389234 |
| C20 | C22 | 1.390952 |
| C21 | H47 | 1.081879 |
| C21 | C22 | 1.384628 |
| C22 | H48 | 1.083039 |
| C23 | C25 | 1.389789 |
| C23 | C24 | 1.388604 |
| C24 | H49 | 1.082934 |
| C24 | C26 | 1.386842 |
| C25 | C27 | 1.388060 |
| C25 | H50 | 1.082902 |
| C26 | C28 | 1.388494 |
| C26 | H51 | 1.082478 |
| C27 | H52 | 1.082495 |
| C27 | C28 | 1.387869 |
| C28 | H53 | 1.081995 |
Solvation input
| CPCM Dielectric | -0.02963675Eh |
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 | -1210.10594344 | Eh |
| Nuclear Repulsion | 2440.31832896 | Eh |
| Electronic Energy | -3650.42427240 | Eh |
| One Electron Energy | -6492.10966702 | Eh |
| Two Electron Energy | 2841.68539462 | Eh |
| Potential Energy | -2414.81793597 | Eh |
| Kinetic Energy | 1204.71199253 | Eh |
| Virial Ratio | 2.00447738 | |
| Dispersion correction | -0.025485825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 20.45390 | -19.98680 | 0.46710 |
| y | 24.30809 | -23.92855 | 0.37954 |
| z | -0.08675 | -1.02839 | -1.11514 |
| μ [Debye] | 3.22093 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10594344 | Eh |
| Final Single Point Energy | -1210.13142926 | |
| CPCM Dielectric | -0.02963675 | Eh |
| Nuclear Repulsion | 2440.31832896 | Eh |
| Dispersion correction | -0.025485825 | Eh |
Report data
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