GENERAL INFO
| Title: | Cyphenothrin_RR_CONF644_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/458751 |
| 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 | 1.346873 |
| O1 | C15 | 1.419942 |
| O2 | C11 | 1.204617 |
| O3 | C20 | 1.363245 |
| O3 | C23 | 1.369697 |
| N4 | C17 | 1.148850 |
| C5 | C6 | 1.502039 |
| C5 | C9 | 1.508729 |
| C5 | C7 | 1.521908 |
| C5 | C8 | 1.508668 |
| C6 | C10 | 1.477051 |
| C6 | H29 | 1.084940 |
| C6 | C7 | 1.510269 |
| C7 | H30 | 1.085044 |
| C7 | C11 | 1.471636 |
| C8 | H31 | 1.092244 |
| C8 | H33 | 1.091745 |
| C8 | H32 | 1.088604 |
| C9 | H35 | 1.092095 |
| C9 | H34 | 1.091794 |
| C9 | H36 | 1.089290 |
| C10 | C12 | 1.337200 |
| C10 | H37 | 1.086167 |
| C12 | C14 | 1.499428 |
| C12 | C13 | 1.499057 |
| C13 | H39 | 1.093969 |
| C13 | H40 | 1.088714 |
| C13 | H38 | 1.092576 |
| C14 | H42 | 1.093579 |
| C14 | H41 | 1.090070 |
| C14 | H43 | 1.093458 |
| C15 | C17 | 1.468787 |
| C15 | H44 | 1.093950 |
| C15 | C16 | 1.506960 |
| C16 | C18 | 1.386427 |
| C16 | C19 | 1.390537 |
| C18 | H45 | 1.083501 |
| C18 | C20 | 1.388332 |
| C19 | C21 | 1.385625 |
| C19 | H46 | 1.082863 |
| C20 | C22 | 1.388391 |
| C21 | C22 | 1.387903 |
| C21 | H47 | 1.081987 |
| C22 | H48 | 1.082777 |
| C23 | C24 | 1.389529 |
| C23 | C25 | 1.387133 |
| C24 | H49 | 1.083008 |
| C24 | C26 | 1.387234 |
| C25 | C27 | 1.387720 |
| C25 | H50 | 1.082942 |
| C26 | H51 | 1.082439 |
| C26 | C28 | 1.388584 |
| C27 | C28 | 1.387811 |
| C27 | H52 | 1.082361 |
| C28 | H53 | 1.081974 |
Solvation input
| CPCM Dielectric | -0.03283331Eh |
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 | -1210.10783506 | Eh |
| Nuclear Repulsion | 2357.64508223 | Eh |
| Electronic Energy | -3567.75291729 | Eh |
| One Electron Energy | -6326.45336042 | Eh |
| Two Electron Energy | 2758.70044314 | Eh |
| Potential Energy | -2414.80955300 | Eh |
| Kinetic Energy | 1204.70171794 | Eh |
| Virial Ratio | 2.00448752 | |
| Dispersion correction | -0.023477063 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 30.80602 | -28.30680 | 2.49922 |
| y | 25.40391 | -27.14912 | -1.74521 |
| z | 10.82728 | -10.25059 | 0.57669 |
| μ [Debye] | 7.88547 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1210.10783506 | Eh |
| Final Single Point Energy | -1210.13131212 | |
| CPCM Dielectric | -0.03283331 | Eh |
| Nuclear Repulsion | 2357.64508223 | Eh |
| Dispersion correction | -0.023477063 | Eh |
Report data
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