GENERAL INFO
| Title: | Tetramethrin_RR_CONF186_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444084 |
| 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 | 1.334658 |
| O1 | C14 | 1.427628 |
| O2 | C12 | 1.208502 |
| O3 | C23 | 1.203589 |
| O4 | C24 | 1.203395 |
| N5 | C23 | 1.390603 |
| N5 | C14 | 1.419282 |
| N5 | C24 | 1.390969 |
| C6 | C10 | 1.509570 |
| C6 | C8 | 1.519862 |
| C6 | C9 | 1.508683 |
| C6 | C7 | 1.499010 |
| C7 | H25 | 1.085762 |
| C7 | C11 | 1.477809 |
| C7 | C8 | 1.516130 |
| C8 | H26 | 1.084728 |
| C8 | C12 | 1.473222 |
| C9 | H28 | 1.087619 |
| C9 | H29 | 1.091971 |
| C9 | H27 | 1.092223 |
| C10 | H30 | 1.089466 |
| C10 | H32 | 1.092177 |
| C10 | H31 | 1.091823 |
| C11 | H33 | 1.086088 |
| C11 | C13 | 1.336083 |
| C13 | C16 | 1.505441 |
| C13 | C15 | 1.497858 |
| C14 | H34 | 1.089993 |
| C14 | H35 | 1.089740 |
| C15 | H37 | 1.093655 |
| C15 | H38 | 1.090200 |
| C15 | H36 | 1.093479 |
| C16 | H39 | 1.093037 |
| C16 | H41 | 1.090813 |
| C16 | H40 | 1.090199 |
| C17 | C19 | 1.483095 |
| C17 | C23 | 1.484086 |
| C17 | C18 | 1.333773 |
| C18 | C20 | 1.483189 |
| C18 | C24 | 1.483486 |
| C19 | H42 | 1.094894 |
| C19 | H43 | 1.092774 |
| C19 | C21 | 1.530137 |
| C20 | H44 | 1.094967 |
| C20 | C22 | 1.529917 |
| C20 | H45 | 1.092681 |
| C21 | C22 | 1.528089 |
| C21 | H47 | 1.093939 |
| C21 | H46 | 1.090950 |
| C22 | H48 | 1.090987 |
| C22 | H49 | 1.093892 |
Solvation input
| CPCM Dielectric | -0.03033132Eh |
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 | -1094.88046677 | Eh |
| Nuclear Repulsion | 2025.03044086 | Eh |
| Electronic Energy | -3119.91090763 | Eh |
| One Electron Energy | -5512.11729348 | Eh |
| Two Electron Energy | 2392.20638585 | Eh |
| Potential Energy | -2184.91080955 | Eh |
| Kinetic Energy | 1090.03034278 | Eh |
| Virial Ratio | 2.00444953 | |
| Dispersion correction | -0.021619712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.14647 | 23.38172 | 1.23526 |
| y | -5.68502 | 5.23782 | -0.44720 |
| z | 11.15506 | -9.64923 | 1.50583 |
| μ [Debye] | 5.07939 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88046677 | Eh |
| Final Single Point Energy | -1094.90208649 | |
| CPCM Dielectric | -0.03033132 | Eh |
| Nuclear Repulsion | 2025.03044086 | Eh |
| Dispersion correction | -0.021619712 | Eh |
Report data
This HTML file
