GENERAL INFO
| Title: | Tetramethrin_RR_CONF221_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414924 |
| 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 | 1.421406 |
| O1 | C12 | 1.339096 |
| O2 | C12 | 1.206962 |
| O3 | C23 | 1.204282 |
| O4 | C24 | 1.203670 |
| N5 | C23 | 1.389660 |
| N5 | C14 | 1.425452 |
| N5 | C24 | 1.390292 |
| C6 | C8 | 1.523771 |
| C6 | C10 | 1.509957 |
| C6 | C9 | 1.509860 |
| C6 | C7 | 1.491529 |
| C7 | H25 | 1.087003 |
| C7 | C11 | 1.487218 |
| C7 | C8 | 1.515385 |
| C8 | C12 | 1.472844 |
| C8 | H26 | 1.084489 |
| C9 | H27 | 1.092099 |
| C9 | H29 | 1.087998 |
| C9 | H28 | 1.091768 |
| C10 | H31 | 1.091783 |
| C10 | H30 | 1.090082 |
| C10 | H32 | 1.092324 |
| C11 | H33 | 1.086669 |
| C11 | C13 | 1.335397 |
| C13 | C15 | 1.498013 |
| C13 | C16 | 1.497093 |
| C14 | H34 | 1.087887 |
| C14 | H35 | 1.087831 |
| C15 | H37 | 1.093408 |
| C15 | H36 | 1.093256 |
| C15 | H38 | 1.090048 |
| C16 | H40 | 1.088702 |
| C16 | H39 | 1.093243 |
| C16 | H41 | 1.093419 |
| C17 | C23 | 1.483755 |
| C17 | C19 | 1.483223 |
| C17 | C18 | 1.333903 |
| C18 | C20 | 1.483107 |
| C18 | C24 | 1.484507 |
| C19 | H43 | 1.094835 |
| C19 | H42 | 1.092521 |
| C19 | C21 | 1.529814 |
| C20 | H44 | 1.092509 |
| C20 | H45 | 1.094769 |
| C20 | C22 | 1.529747 |
| C21 | C22 | 1.527466 |
| C21 | H46 | 1.093729 |
| C21 | H47 | 1.090941 |
| C22 | H48 | 1.093864 |
| C22 | H49 | 1.090923 |
Solvation input
| CPCM Dielectric | -0.03242965Eh |
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 | -1094.87659800 | Eh |
| Nuclear Repulsion | 2123.29306570 | Eh |
| Electronic Energy | -3218.16966370 | Eh |
| One Electron Energy | -5708.49153518 | Eh |
| Two Electron Energy | 2490.32187148 | Eh |
| Potential Energy | -2184.91589858 | Eh |
| Kinetic Energy | 1090.03930058 | Eh |
| Virial Ratio | 2.00443773 | |
| Dispersion correction | -0.024970668 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.54203 | 15.74420 | 1.20218 |
| y | -9.83601 | 8.39406 | -1.44194 |
| z | -12.69263 | 11.50389 | -1.18874 |
| μ [Debye] | 5.64801 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.876598 | Eh |
| Final Single Point Energy | -1094.90156867 | |
| CPCM Dielectric | -0.03242965 | Eh |
| Nuclear Repulsion | 2123.2930657 | Eh |
| Dispersion correction | -0.024970668 | Eh |
Report data
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