GENERAL INFO
| Title: | Tetramethrin_RS_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407841 |
| 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 | 1.340845 |
| O1 | C14 | 1.419714 |
| O2 | C12 | 1.205925 |
| O3 | C23 | 1.204584 |
| O4 | C24 | 1.202883 |
| N5 | C23 | 1.389372 |
| N5 | C14 | 1.428750 |
| N5 | C24 | 1.391614 |
| C6 | C10 | 1.509947 |
| C6 | C9 | 1.511975 |
| C6 | C8 | 1.505358 |
| C6 | C7 | 1.500150 |
| C7 | C11 | 1.472993 |
| C7 | H25 | 1.084402 |
| C7 | C8 | 1.540087 |
| C8 | H26 | 1.084321 |
| C8 | C12 | 1.472491 |
| C9 | H28 | 1.092115 |
| C9 | H29 | 1.091076 |
| C9 | H27 | 1.091832 |
| C10 | H31 | 1.091964 |
| C10 | H30 | 1.091569 |
| C10 | H32 | 1.085473 |
| C11 | H33 | 1.084176 |
| C11 | C13 | 1.337761 |
| C13 | C15 | 1.497878 |
| C13 | C16 | 1.506241 |
| C14 | H34 | 1.089974 |
| C14 | H35 | 1.087561 |
| C15 | H36 | 1.093823 |
| C15 | H38 | 1.090405 |
| C15 | H37 | 1.093741 |
| C16 | H41 | 1.091410 |
| C16 | H40 | 1.090102 |
| C16 | H39 | 1.092620 |
| C17 | C23 | 1.483869 |
| C17 | C18 | 1.333363 |
| C17 | C19 | 1.482907 |
| C18 | C24 | 1.484748 |
| C18 | C20 | 1.483035 |
| C19 | C21 | 1.530126 |
| C19 | H42 | 1.093077 |
| C19 | H43 | 1.094956 |
| C20 | H45 | 1.094965 |
| C20 | H44 | 1.092688 |
| C20 | C22 | 1.529733 |
| C21 | C22 | 1.528013 |
| C21 | H46 | 1.093990 |
| C21 | H47 | 1.091019 |
| C22 | H49 | 1.091015 |
| C22 | H48 | 1.093905 |
Solvation input
| CPCM Dielectric | -0.03294072Eh |
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 | -1094.87407667 | Eh |
| Nuclear Repulsion | 2216.47132627 | Eh |
| Electronic Energy | -3311.34540295 | Eh |
| One Electron Energy | -5895.61670729 | Eh |
| Two Electron Energy | 2584.27130434 | Eh |
| Potential Energy | -2184.91313781 | Eh |
| Kinetic Energy | 1090.03906114 | Eh |
| Virial Ratio | 2.00443564 | |
| Dispersion correction | -0.026940679 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.82371 | -8.39430 | -0.57059 |
| y | 23.71835 | -22.16153 | 1.55682 |
| z | 6.04134 | -6.51885 | -0.47750 |
| μ [Debye] | 4.38582 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87407667 | Eh |
| Final Single Point Energy | -1094.90101735 | |
| CPCM Dielectric | -0.03294072 | Eh |
| Nuclear Repulsion | 2216.47132627 | Eh |
| Dispersion correction | -0.026940679 | Eh |
Report data
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