GENERAL INFO
| Title: | Tetramethrin_RS_CONF103_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464474 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.344411 |
| O1 | C14 | 1.417853 |
| O2 | C12 | 1.205267 |
| O3 | C23 | 1.204616 |
| O4 | C24 | 1.202773 |
| N5 | C14 | 1.428914 |
| N5 | C23 | 1.388124 |
| N5 | C24 | 1.391065 |
| C6 | C9 | 1.509653 |
| C6 | C7 | 1.489151 |
| C6 | C8 | 1.523520 |
| C6 | C10 | 1.507588 |
| C7 | H25 | 1.087631 |
| C7 | C8 | 1.522560 |
| C7 | C11 | 1.485207 |
| C8 | C12 | 1.469998 |
| C8 | H26 | 1.083684 |
| C9 | H29 | 1.092171 |
| C9 | H27 | 1.091719 |
| C9 | H28 | 1.090661 |
| C10 | H31 | 1.087316 |
| C10 | H30 | 1.092109 |
| C10 | H32 | 1.092054 |
| C11 | H33 | 1.086586 |
| C11 | C13 | 1.334246 |
| C13 | C15 | 1.497545 |
| C13 | C16 | 1.496807 |
| C14 | H35 | 1.089930 |
| C14 | H34 | 1.087636 |
| C15 | H36 | 1.093007 |
| C15 | H38 | 1.090047 |
| C15 | H37 | 1.093267 |
| C16 | H41 | 1.092982 |
| C16 | H39 | 1.088400 |
| C16 | H40 | 1.093421 |
| C17 | C23 | 1.484881 |
| C17 | C19 | 1.483086 |
| C17 | C18 | 1.332984 |
| C18 | C20 | 1.482556 |
| C18 | C24 | 1.483832 |
| C19 | H42 | 1.092432 |
| C19 | C21 | 1.530234 |
| C19 | H43 | 1.094845 |
| C20 | H44 | 1.092513 |
| C20 | C22 | 1.529588 |
| C20 | H45 | 1.094852 |
| C21 | H46 | 1.093811 |
| C21 | H47 | 1.090810 |
| C21 | C22 | 1.528000 |
| C22 | H49 | 1.090973 |
| C22 | H48 | 1.093870 |
Solvation input
| CPCM Dielectric | -0.03355865Eh |
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 | -1094.87570601 | Eh |
| Nuclear Repulsion | 2153.86197722 | Eh |
| Electronic Energy | -3248.73768323 | Eh |
| One Electron Energy | -5770.80560040 | Eh |
| Two Electron Energy | 2522.06791717 | Eh |
| Potential Energy | -2184.93266357 | Eh |
| Kinetic Energy | 1090.05695755 | Eh |
| Virial Ratio | 2.00442064 | |
| Dispersion correction | -0.024529055 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 11.42465 | -11.77314 | -0.34848 |
| y | 10.89278 | -11.47623 | -0.58345 |
| z | 11.77903 | -10.86394 | 0.91509 |
| μ [Debye] | 2.89727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87570601 | Eh |
| Final Single Point Energy | -1094.90023507 | |
| CPCM Dielectric | -0.03355865 | Eh |
| Nuclear Repulsion | 2153.86197722 | Eh |
| Dispersion correction | -0.024529055 | Eh |
Report data
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