GENERAL INFO
| Title: | Tetramethrin_RR_CONF117_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406896 |
| 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 | 1.342374 |
| O1 | C14 | 1.420730 |
| O2 | C12 | 1.206397 |
| O3 | C23 | 1.203757 |
| O4 | C24 | 1.204694 |
| N5 | C24 | 1.388742 |
| N5 | C14 | 1.426405 |
| N5 | C23 | 1.389802 |
| C6 | C10 | 1.509323 |
| C6 | C9 | 1.509264 |
| C6 | C7 | 1.490705 |
| C6 | C8 | 1.525432 |
| C7 | H25 | 1.087994 |
| C7 | C8 | 1.513486 |
| C7 | C11 | 1.486718 |
| C8 | C12 | 1.471559 |
| C8 | H26 | 1.084313 |
| C9 | H28 | 1.092025 |
| C9 | H27 | 1.087923 |
| C9 | H29 | 1.092138 |
| C10 | H32 | 1.092240 |
| C10 | H31 | 1.091859 |
| C10 | H30 | 1.090182 |
| C11 | H33 | 1.086973 |
| C11 | C13 | 1.335459 |
| C13 | C16 | 1.497425 |
| C13 | C15 | 1.498413 |
| C14 | H34 | 1.088078 |
| C14 | H35 | 1.088251 |
| C15 | H36 | 1.093393 |
| C15 | H37 | 1.090121 |
| C15 | H38 | 1.093223 |
| C16 | H41 | 1.088345 |
| C16 | H39 | 1.093621 |
| C16 | H40 | 1.093140 |
| C17 | C23 | 1.484848 |
| C17 | C19 | 1.483289 |
| C17 | C18 | 1.333762 |
| C18 | C20 | 1.483037 |
| C18 | C24 | 1.484192 |
| C19 | C21 | 1.530034 |
| C19 | H42 | 1.094944 |
| C19 | H43 | 1.092771 |
| C20 | C22 | 1.531005 |
| C20 | H44 | 1.094849 |
| C20 | H45 | 1.092801 |
| C21 | H47 | 1.093939 |
| C21 | C22 | 1.528110 |
| C21 | H46 | 1.091018 |
| C22 | H48 | 1.091030 |
| C22 | H49 | 1.093895 |
Solvation input
| CPCM Dielectric | -0.03015132Eh |
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 | -1094.87838610 | Eh |
| Nuclear Repulsion | 2083.53888836 | Eh |
| Electronic Energy | -3178.41727446 | Eh |
| One Electron Energy | -5629.44129180 | Eh |
| Two Electron Energy | 2451.02401735 | Eh |
| Potential Energy | -2184.90907425 | Eh |
| Kinetic Energy | 1090.03068815 | Eh |
| Virial Ratio | 2.00444730 | |
| Dispersion correction | -0.023356642 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.58614 | 16.93625 | 1.35011 |
| y | -15.17877 | 13.74572 | -1.43306 |
| z | -0.97652 | 0.48407 | -0.49245 |
| μ [Debye] | 5.15863 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8783861 | Eh |
| Final Single Point Energy | -1094.90174274 | |
| CPCM Dielectric | -0.03015132 | Eh |
| Nuclear Repulsion | 2083.53888836 | Eh |
| Dispersion correction | -0.023356642 | Eh |
Report data
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