GENERAL INFO
| Title: | Tetramethrin_RR_CONF30_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403952 |
| 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 | 1.337813 |
| O1 | C14 | 1.421198 |
| O2 | C12 | 1.205744 |
| O3 | C23 | 1.202634 |
| O4 | C24 | 1.204556 |
| N5 | C24 | 1.388902 |
| N5 | C14 | 1.428633 |
| N5 | C23 | 1.392475 |
| C6 | C7 | 1.496058 |
| C6 | C8 | 1.520694 |
| C6 | C9 | 1.509678 |
| C6 | C10 | 1.508311 |
| C7 | C8 | 1.508808 |
| C7 | C11 | 1.484664 |
| C7 | H25 | 1.086642 |
| C8 | C12 | 1.474882 |
| C8 | H26 | 1.084976 |
| C9 | H27 | 1.092582 |
| C9 | H29 | 1.092081 |
| C9 | H28 | 1.089730 |
| C10 | H32 | 1.089814 |
| C10 | H30 | 1.091761 |
| C10 | H31 | 1.092125 |
| C11 | C13 | 1.335910 |
| C11 | H33 | 1.086131 |
| C13 | C15 | 1.498108 |
| C13 | C16 | 1.497611 |
| C14 | H34 | 1.089899 |
| C14 | H35 | 1.087191 |
| C15 | H36 | 1.093291 |
| C15 | H37 | 1.090148 |
| C15 | H38 | 1.093466 |
| C16 | H40 | 1.093468 |
| C16 | H41 | 1.088929 |
| C16 | H39 | 1.093280 |
| C17 | C23 | 1.483971 |
| C17 | C19 | 1.483017 |
| C17 | C18 | 1.333141 |
| C18 | C20 | 1.483028 |
| C18 | C24 | 1.484063 |
| C19 | H43 | 1.092226 |
| C19 | C21 | 1.529604 |
| C19 | H42 | 1.094515 |
| C20 | C22 | 1.529867 |
| C20 | H45 | 1.092468 |
| C20 | H44 | 1.094884 |
| C21 | C22 | 1.527895 |
| C21 | H46 | 1.090897 |
| C21 | H47 | 1.093719 |
| C22 | H49 | 1.093635 |
| C22 | H48 | 1.090692 |
Solvation input
| CPCM Dielectric | -0.03152464Eh |
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 | -1094.87719269 | Eh |
| Nuclear Repulsion | 2149.14703207 | Eh |
| Electronic Energy | -3244.02422476 | Eh |
| One Electron Energy | -5760.79469912 | Eh |
| Two Electron Energy | 2516.77047436 | Eh |
| Potential Energy | -2184.93012041 | Eh |
| Kinetic Energy | 1090.05292772 | Eh |
| Virial Ratio | 2.00442572 | |
| Dispersion correction | -0.025354378 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.24643 | 17.55370 | 0.30726 |
| y | -12.41703 | 12.54865 | 0.13162 |
| z | -12.85509 | 11.57028 | -1.28481 |
| μ [Debye] | 3.37444 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87719269 | Eh |
| Final Single Point Energy | -1094.90254707 | |
| CPCM Dielectric | -0.03152464 | Eh |
| Nuclear Repulsion | 2149.14703207 | Eh |
| Dispersion correction | -0.025354378 | Eh |
Report data
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