GENERAL INFO
| Title: | Tetramethrin_RR_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444049 |
| 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 | 1.342720 |
| O1 | C14 | 1.421190 |
| O2 | C12 | 1.205566 |
| O3 | C23 | 1.204572 |
| O4 | C24 | 1.203722 |
| N5 | C23 | 1.389439 |
| N5 | C24 | 1.390746 |
| N5 | C14 | 1.426262 |
| C6 | C10 | 1.509416 |
| C6 | C9 | 1.509289 |
| C6 | C7 | 1.499431 |
| C6 | C8 | 1.521272 |
| C7 | C11 | 1.476222 |
| C7 | C8 | 1.515974 |
| C7 | H25 | 1.084644 |
| C8 | C12 | 1.472567 |
| C8 | H26 | 1.084634 |
| C9 | H28 | 1.091973 |
| C9 | H27 | 1.087635 |
| C9 | H29 | 1.092312 |
| C10 | H32 | 1.089154 |
| C10 | H31 | 1.092075 |
| C10 | H30 | 1.091848 |
| C11 | C13 | 1.337214 |
| C11 | H33 | 1.086192 |
| C13 | C15 | 1.499753 |
| C13 | C16 | 1.498439 |
| C14 | H35 | 1.087862 |
| C14 | H34 | 1.087814 |
| C15 | H37 | 1.090123 |
| C15 | H38 | 1.093514 |
| C15 | H36 | 1.093527 |
| C16 | H41 | 1.093095 |
| C16 | H39 | 1.088118 |
| C16 | H40 | 1.093485 |
| C17 | C18 | 1.333749 |
| C17 | C23 | 1.483605 |
| C17 | C19 | 1.482972 |
| C18 | C24 | 1.484685 |
| C18 | C20 | 1.483381 |
| C19 | H43 | 1.092727 |
| C19 | C21 | 1.530468 |
| C19 | H42 | 1.094927 |
| C20 | H45 | 1.092692 |
| C20 | H44 | 1.094912 |
| C20 | C22 | 1.529965 |
| C21 | H47 | 1.093753 |
| C21 | H46 | 1.090949 |
| C21 | C22 | 1.528609 |
| C22 | H49 | 1.093895 |
| C22 | H48 | 1.090932 |
Solvation input
| CPCM Dielectric | -0.03176041Eh |
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 | -1094.88001335 | Eh |
| Nuclear Repulsion | 2068.17504661 | Eh |
| Electronic Energy | -3163.05505997 | Eh |
| One Electron Energy | -5598.72496445 | Eh |
| Two Electron Energy | 2435.66990449 | Eh |
| Potential Energy | -2184.91247685 | Eh |
| Kinetic Energy | 1090.03246350 | Eh |
| Virial Ratio | 2.00444716 | |
| Dispersion correction | -0.022569620 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.66383 | 22.62135 | 0.95752 |
| y | 12.74627 | -11.01877 | 1.72750 |
| z | -8.03693 | 7.94500 | -0.09193 |
| μ [Debye] | 5.02579 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88001335 | Eh |
| Final Single Point Energy | -1094.90258297 | |
| CPCM Dielectric | -0.03176041 | Eh |
| Nuclear Repulsion | 2068.17504661 | Eh |
| Dispersion correction | -0.022569620 | Eh |
Report data
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