GENERAL INFO
| Title: | Tetramethrin_RS_CONF298_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414663 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.329653 |
| O1 | C14 | 1.427441 |
| O2 | C12 | 1.209888 |
| O3 | C23 | 1.204367 |
| O4 | C24 | 1.203027 |
| N5 | C14 | 1.419974 |
| N5 | C23 | 1.390496 |
| N5 | C24 | 1.391936 |
| C6 | C8 | 1.515431 |
| C6 | C7 | 1.499561 |
| C6 | C10 | 1.509642 |
| C6 | C9 | 1.511702 |
| C7 | C8 | 1.530414 |
| C7 | H25 | 1.085087 |
| C7 | C11 | 1.479773 |
| C8 | H26 | 1.084040 |
| C8 | C12 | 1.475778 |
| C9 | H27 | 1.091972 |
| C9 | H29 | 1.090796 |
| C9 | H28 | 1.092251 |
| C10 | H30 | 1.086114 |
| C10 | H31 | 1.091672 |
| C10 | H32 | 1.091971 |
| C11 | C13 | 1.337186 |
| C11 | H33 | 1.082538 |
| C13 | C16 | 1.499112 |
| C13 | C15 | 1.499337 |
| C14 | H35 | 1.089843 |
| C14 | H34 | 1.089385 |
| C15 | H38 | 1.093578 |
| C15 | H37 | 1.093410 |
| C15 | H36 | 1.090260 |
| C16 | H41 | 1.092565 |
| C16 | H39 | 1.088760 |
| C16 | H40 | 1.093968 |
| C17 | C19 | 1.483450 |
| C17 | C23 | 1.483459 |
| C17 | C18 | 1.333869 |
| C18 | C20 | 1.483448 |
| C18 | C24 | 1.484261 |
| C19 | C21 | 1.529631 |
| C19 | H42 | 1.092815 |
| C19 | H43 | 1.094916 |
| C20 | C22 | 1.529936 |
| C20 | H45 | 1.094927 |
| C20 | H44 | 1.092729 |
| C21 | C22 | 1.528322 |
| C21 | H46 | 1.093944 |
| C21 | H47 | 1.090886 |
| C22 | H49 | 1.090875 |
| C22 | H48 | 1.093843 |
Solvation input
| CPCM Dielectric | -0.03083417Eh |
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 | -1094.87505047 | Eh |
| Nuclear Repulsion | 2143.29792536 | Eh |
| Electronic Energy | -3238.17297583 | Eh |
| One Electron Energy | -5748.33733781 | Eh |
| Two Electron Energy | 2510.16436198 | Eh |
| Potential Energy | -2184.89844921 | Eh |
| Kinetic Energy | 1090.02339874 | Eh |
| Virial Ratio | 2.00445096 | |
| Dispersion correction | -0.024623296 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 5.89483 | -7.45048 | -1.55565 |
| y | 22.99745 | -21.12002 | 1.87743 |
| z | 9.47648 | -8.20168 | 1.27481 |
| μ [Debye] | 6.99338 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87505047 | Eh |
| Final Single Point Energy | -1094.89967377 | |
| CPCM Dielectric | -0.03083417 | Eh |
| Nuclear Repulsion | 2143.29792536 | Eh |
| Dispersion correction | -0.024623296 | Eh |
Report data
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