GENERAL INFO
| Title: | Tetramethrin_RR_CONF207_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406863 |
| 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 | C14 | 1.421947 |
| O1 | C12 | 1.337436 |
| O2 | C12 | 1.206291 |
| O3 | C23 | 1.203532 |
| O4 | C24 | 1.203868 |
| N5 | C24 | 1.390678 |
| N5 | C14 | 1.424653 |
| N5 | C23 | 1.390841 |
| C6 | C9 | 1.510674 |
| C6 | C10 | 1.508938 |
| C6 | C8 | 1.519469 |
| C6 | C7 | 1.502828 |
| C7 | C8 | 1.512717 |
| C7 | C11 | 1.477345 |
| C7 | H25 | 1.083682 |
| C8 | H26 | 1.085076 |
| C8 | C12 | 1.476021 |
| C9 | H29 | 1.092156 |
| C9 | H28 | 1.091978 |
| C9 | H27 | 1.088582 |
| C10 | H31 | 1.092260 |
| C10 | H30 | 1.091962 |
| C10 | H32 | 1.089460 |
| C11 | C13 | 1.337265 |
| C11 | H33 | 1.086494 |
| C13 | C15 | 1.499475 |
| C13 | C16 | 1.498824 |
| C14 | H34 | 1.087535 |
| C14 | H35 | 1.087790 |
| C15 | H38 | 1.093552 |
| C15 | H37 | 1.093393 |
| C15 | H36 | 1.090089 |
| C16 | H41 | 1.093638 |
| C16 | H40 | 1.093613 |
| C16 | H39 | 1.088662 |
| C17 | C19 | 1.483131 |
| C17 | C23 | 1.483739 |
| C17 | C18 | 1.333967 |
| C18 | C24 | 1.483746 |
| C18 | C20 | 1.483105 |
| C19 | H42 | 1.094864 |
| C19 | H43 | 1.092586 |
| C19 | C21 | 1.530117 |
| C20 | H44 | 1.095046 |
| C20 | H45 | 1.092517 |
| C20 | C22 | 1.529964 |
| C21 | C22 | 1.528213 |
| C21 | H47 | 1.093833 |
| C21 | H46 | 1.091019 |
| C22 | H49 | 1.093845 |
| C22 | H48 | 1.090975 |
Solvation input
| CPCM Dielectric | -0.03398371Eh |
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 | -1094.87834008 | Eh |
| Nuclear Repulsion | 2126.31224661 | Eh |
| Electronic Energy | -3221.19058669 | Eh |
| One Electron Energy | -5714.39087846 | Eh |
| Two Electron Energy | 2493.20029177 | Eh |
| Potential Energy | -2184.91221504 | Eh |
| Kinetic Energy | 1090.03387496 | Eh |
| Virial Ratio | 2.00444433 | |
| Dispersion correction | -0.024519808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.77681 | 14.06046 | 1.28365 |
| y | -20.88001 | 18.85494 | -2.02507 |
| z | -10.45431 | 9.57273 | -0.88158 |
| μ [Debye] | 6.49322 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87834008 | Eh |
| Final Single Point Energy | -1094.90285989 | |
| CPCM Dielectric | -0.03398371 | Eh |
| Nuclear Repulsion | 2126.31224661 | Eh |
| Dispersion correction | -0.024519808 | Eh |
Report data
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