GENERAL INFO
| Title: | Tetramethrin_RR_CONF82_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444037 |
| 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 | 1.341089 |
| O1 | C14 | 1.420162 |
| O2 | C12 | 1.206312 |
| O3 | C23 | 1.202689 |
| O4 | C24 | 1.204299 |
| N5 | C24 | 1.389705 |
| N5 | C14 | 1.428521 |
| N5 | C23 | 1.392268 |
| C6 | C7 | 1.497232 |
| C6 | C9 | 1.509133 |
| C6 | C10 | 1.510798 |
| C6 | C8 | 1.520186 |
| C7 | C8 | 1.523483 |
| C7 | H25 | 1.084734 |
| C7 | C11 | 1.474769 |
| C8 | C12 | 1.471994 |
| C8 | H26 | 1.084355 |
| C9 | H29 | 1.092153 |
| C9 | H27 | 1.087077 |
| C9 | H28 | 1.092077 |
| C10 | H31 | 1.092086 |
| C10 | H30 | 1.091905 |
| C10 | H32 | 1.089066 |
| C11 | H33 | 1.086218 |
| C11 | C13 | 1.337367 |
| C13 | C16 | 1.498261 |
| C13 | C15 | 1.500266 |
| C14 | H35 | 1.089925 |
| C14 | H34 | 1.087594 |
| C15 | H38 | 1.093591 |
| C15 | H37 | 1.090091 |
| C15 | H36 | 1.093482 |
| C16 | H40 | 1.088614 |
| C16 | H39 | 1.093418 |
| C16 | H41 | 1.093503 |
| C17 | C23 | 1.485648 |
| C17 | C19 | 1.483626 |
| C17 | C18 | 1.333271 |
| C18 | C20 | 1.483743 |
| C18 | C24 | 1.484069 |
| C19 | C21 | 1.530402 |
| C19 | H42 | 1.094953 |
| C19 | H43 | 1.092759 |
| C20 | C22 | 1.530336 |
| C20 | H44 | 1.094769 |
| C20 | H45 | 1.092705 |
| C21 | C22 | 1.528631 |
| C21 | H47 | 1.093889 |
| C21 | H46 | 1.090937 |
| C22 | H48 | 1.090990 |
| C22 | H49 | 1.094065 |
Solvation input
| CPCM Dielectric | -0.03301029Eh |
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 | -1094.88002563 | Eh |
| Nuclear Repulsion | 2101.24378031 | Eh |
| Electronic Energy | -3196.12380593 | Eh |
| One Electron Energy | -5665.16590206 | Eh |
| Two Electron Energy | 2469.04209612 | Eh |
| Potential Energy | -2184.90085042 | Eh |
| Kinetic Energy | 1090.02082479 | Eh |
| Virial Ratio | 2.00445790 | |
| Dispersion correction | -0.022524586 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.12815 | 19.42437 | 0.29622 |
| y | -17.72724 | 16.48626 | -1.24098 |
| z | -9.23075 | 9.32317 | 0.09243 |
| μ [Debye] | 3.25144 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88002563 | Eh |
| Final Single Point Energy | -1094.90255021 | |
| CPCM Dielectric | -0.03301029 | Eh |
| Nuclear Repulsion | 2101.24378031 | Eh |
| Dispersion correction | -0.022524586 | Eh |
Report data
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