GENERAL INFO
| Title: | Tetramethrin_RR_CONF32_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408093 |
| 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 | 1.421254 |
| O1 | C12 | 1.338497 |
| O2 | C12 | 1.206043 |
| O3 | C23 | 1.202497 |
| O4 | C24 | 1.204867 |
| N5 | C24 | 1.389184 |
| N5 | C23 | 1.392840 |
| N5 | C14 | 1.428513 |
| C6 | C10 | 1.508535 |
| C6 | C8 | 1.519255 |
| C6 | C9 | 1.510192 |
| C6 | C7 | 1.498318 |
| C7 | C11 | 1.480913 |
| C7 | H25 | 1.085469 |
| C7 | C8 | 1.510757 |
| C8 | C12 | 1.475466 |
| C8 | H26 | 1.085167 |
| C9 | H29 | 1.091893 |
| C9 | H27 | 1.092429 |
| C9 | H28 | 1.089557 |
| C10 | H32 | 1.089838 |
| C10 | H30 | 1.091766 |
| C10 | H31 | 1.092154 |
| C11 | H33 | 1.085916 |
| C11 | C13 | 1.336481 |
| C13 | C15 | 1.498646 |
| C13 | C16 | 1.498624 |
| C14 | H34 | 1.090118 |
| C14 | H35 | 1.087327 |
| C15 | H36 | 1.093338 |
| C15 | H38 | 1.093551 |
| C15 | H37 | 1.090073 |
| C16 | H40 | 1.088903 |
| C16 | H39 | 1.093622 |
| C16 | H41 | 1.092865 |
| C17 | C19 | 1.482962 |
| C17 | C23 | 1.484101 |
| C17 | C18 | 1.333404 |
| C18 | C24 | 1.483582 |
| C18 | C20 | 1.483151 |
| C19 | H43 | 1.094806 |
| C19 | H42 | 1.092626 |
| C19 | C21 | 1.529659 |
| C20 | H45 | 1.094685 |
| C20 | H44 | 1.092627 |
| C20 | C22 | 1.529795 |
| C21 | H46 | 1.093755 |
| C21 | H47 | 1.090877 |
| C21 | C22 | 1.528205 |
| C22 | H49 | 1.090881 |
| C22 | H48 | 1.093940 |
Solvation input
| CPCM Dielectric | -0.03170041Eh |
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 | -1094.87738254 | Eh |
| Nuclear Repulsion | 2147.60305506 | Eh |
| Electronic Energy | -3242.48043759 | Eh |
| One Electron Energy | -5757.71969968 | Eh |
| Two Electron Energy | 2515.23926209 | Eh |
| Potential Energy | -2184.92270591 | Eh |
| Kinetic Energy | 1090.04532338 | Eh |
| Virial Ratio | 2.00443290 | |
| Dispersion correction | -0.025148960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.16586 | 17.50130 | 0.33543 |
| y | -14.03979 | 14.06546 | 0.02567 |
| z | -13.05334 | 11.74076 | -1.31258 |
| μ [Debye] | 3.44415 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87738254 | Eh |
| Final Single Point Energy | -1094.90253149 | |
| CPCM Dielectric | -0.03170041 | Eh |
| Nuclear Repulsion | 2147.60305506 | Eh |
| Dispersion correction | -0.025148960 | Eh |
Report data
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