GENERAL INFO
| Title: | Tetramethrin_RS_CONF11_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464480 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.334859 |
| O1 | C14 | 1.420363 |
| O2 | C12 | 1.208549 |
| O3 | C23 | 1.203737 |
| O4 | C24 | 1.204508 |
| N5 | C14 | 1.423834 |
| N5 | C24 | 1.389197 |
| N5 | C23 | 1.390055 |
| C6 | C9 | 1.511574 |
| C6 | C10 | 1.509416 |
| C6 | C8 | 1.520423 |
| C6 | C7 | 1.490341 |
| C7 | C11 | 1.482583 |
| C7 | H25 | 1.086657 |
| C7 | C8 | 1.531868 |
| C8 | H26 | 1.083895 |
| C8 | C12 | 1.470835 |
| C9 | H27 | 1.090797 |
| C9 | H28 | 1.091978 |
| C9 | H29 | 1.091976 |
| C10 | H31 | 1.092027 |
| C10 | H30 | 1.091843 |
| C10 | H32 | 1.085885 |
| C11 | C13 | 1.335826 |
| C11 | H33 | 1.085587 |
| C13 | C16 | 1.497839 |
| C13 | C15 | 1.498006 |
| C14 | H35 | 1.087721 |
| C14 | H34 | 1.088108 |
| C15 | H36 | 1.093724 |
| C15 | H38 | 1.090293 |
| C15 | H37 | 1.092524 |
| C16 | H39 | 1.088852 |
| C16 | H41 | 1.092321 |
| C16 | H40 | 1.094033 |
| C17 | C23 | 1.483903 |
| C17 | C19 | 1.482960 |
| C17 | C18 | 1.333588 |
| C18 | C20 | 1.482834 |
| C18 | C24 | 1.483811 |
| C19 | H42 | 1.092715 |
| C19 | H43 | 1.095161 |
| C19 | C21 | 1.529684 |
| C20 | H44 | 1.093104 |
| C20 | C22 | 1.529898 |
| C20 | H45 | 1.094902 |
| C21 | H47 | 1.090852 |
| C21 | C22 | 1.527836 |
| C21 | H46 | 1.093851 |
| C22 | H48 | 1.093985 |
| C22 | H49 | 1.090932 |
Solvation input
| CPCM Dielectric | -0.03316781Eh |
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 | -1094.87324229 | Eh |
| Nuclear Repulsion | 2227.95791631 | Eh |
| Electronic Energy | -3322.83115860 | Eh |
| One Electron Energy | -5917.84942117 | Eh |
| Two Electron Energy | 2595.01826256 | Eh |
| Potential Energy | -2184.92698189 | Eh |
| Kinetic Energy | 1090.05373960 | Eh |
| Virial Ratio | 2.00442134 | |
| Dispersion correction | -0.028834371 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.55143 | -4.89873 | -1.34730 |
| y | 19.90403 | -18.09249 | 1.81154 |
| z | 3.26213 | -2.40605 | 0.85608 |
| μ [Debye] | 6.13716 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87324229 | Eh |
| Final Single Point Energy | -1094.90207666 | |
| CPCM Dielectric | -0.03316781 | Eh |
| Nuclear Repulsion | 2227.95791631 | Eh |
| Dispersion correction | -0.028834371 | Eh |
Report data
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