GENERAL INFO
| Title: | Tetramethrin_RS_CONF42_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407837 |
| 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 | 1.421717 |
| O1 | C12 | 1.344189 |
| O2 | C12 | 1.206122 |
| O3 | C23 | 1.203621 |
| O4 | C24 | 1.204298 |
| N5 | C14 | 1.423386 |
| N5 | C24 | 1.389101 |
| N5 | C23 | 1.389915 |
| C6 | C9 | 1.511414 |
| C6 | C8 | 1.519292 |
| C6 | C10 | 1.508195 |
| C6 | C7 | 1.487563 |
| C7 | C11 | 1.483900 |
| C7 | H25 | 1.086789 |
| C7 | C8 | 1.533738 |
| C8 | H26 | 1.083723 |
| C8 | C12 | 1.469793 |
| C9 | H29 | 1.092011 |
| C9 | H27 | 1.091967 |
| C9 | H28 | 1.090886 |
| C10 | H31 | 1.091695 |
| C10 | H30 | 1.086112 |
| C10 | H32 | 1.091984 |
| C11 | H33 | 1.085784 |
| C11 | C13 | 1.335445 |
| C13 | C15 | 1.498092 |
| C13 | C16 | 1.497102 |
| C14 | H34 | 1.088144 |
| C14 | H35 | 1.088815 |
| C15 | H36 | 1.093167 |
| C15 | H38 | 1.089732 |
| C15 | H37 | 1.093204 |
| C16 | H41 | 1.092473 |
| C16 | H39 | 1.088602 |
| C16 | H40 | 1.092858 |
| C17 | C18 | 1.333935 |
| C17 | C23 | 1.485442 |
| C17 | C19 | 1.483412 |
| C18 | C20 | 1.483176 |
| C18 | C24 | 1.483073 |
| C19 | H42 | 1.092587 |
| C19 | H43 | 1.094837 |
| C19 | C21 | 1.530251 |
| C20 | H45 | 1.094988 |
| C20 | H44 | 1.092611 |
| C20 | C22 | 1.529840 |
| C21 | C22 | 1.528633 |
| C21 | H46 | 1.093665 |
| C21 | H47 | 1.090828 |
| C22 | H49 | 1.090893 |
| C22 | H48 | 1.093733 |
Solvation input
| CPCM Dielectric | -0.03099917Eh |
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 | -1094.87664647 | Eh |
| Nuclear Repulsion | 2110.87192867 | Eh |
| Electronic Energy | -3205.74857515 | Eh |
| One Electron Energy | -5684.47842552 | Eh |
| Two Electron Energy | 2478.72985038 | Eh |
| Potential Energy | -2184.91927451 | Eh |
| Kinetic Energy | 1090.04262804 | Eh |
| Virial Ratio | 2.00443471 | |
| Dispersion correction | -0.023665675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.96871 | -11.50681 | -1.53810 |
| y | 16.32350 | -15.19564 | 1.12786 |
| z | 2.50911 | -3.54164 | -1.03253 |
| μ [Debye] | 5.51279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87664647 | Eh |
| Final Single Point Energy | -1094.90031215 | |
| CPCM Dielectric | -0.03099917 | Eh |
| Nuclear Repulsion | 2110.87192867 | Eh |
| Dispersion correction | -0.023665675 | Eh |
Report data
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