GENERAL INFO
| Title: | Tetramethrin_RR_CONF120_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404000 |
| 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 | 1.339857 |
| O1 | C14 | 1.422575 |
| O2 | C12 | 1.206695 |
| O3 | C23 | 1.203506 |
| O4 | C24 | 1.204611 |
| N5 | C24 | 1.388992 |
| N5 | C14 | 1.424001 |
| N5 | C23 | 1.389641 |
| C6 | C9 | 1.508537 |
| C6 | C10 | 1.509189 |
| C6 | C7 | 1.491832 |
| C6 | C8 | 1.525307 |
| C7 | H25 | 1.087930 |
| C7 | C8 | 1.510758 |
| C7 | C11 | 1.486814 |
| C8 | C12 | 1.472626 |
| C8 | H26 | 1.084529 |
| C9 | H27 | 1.088122 |
| C9 | H28 | 1.092004 |
| C9 | H29 | 1.092129 |
| C10 | H31 | 1.091737 |
| C10 | H32 | 1.092190 |
| C10 | H30 | 1.090169 |
| C11 | H33 | 1.086979 |
| C11 | C13 | 1.335368 |
| C13 | C16 | 1.497392 |
| C13 | C15 | 1.498223 |
| C14 | H34 | 1.088123 |
| C14 | H35 | 1.088589 |
| C15 | H37 | 1.093418 |
| C15 | H38 | 1.090094 |
| C15 | H36 | 1.093138 |
| C16 | H40 | 1.088546 |
| C16 | H41 | 1.093325 |
| C16 | H39 | 1.093098 |
| C17 | C23 | 1.484359 |
| C17 | C19 | 1.483198 |
| C17 | C18 | 1.333873 |
| C18 | C20 | 1.482935 |
| C18 | C24 | 1.483937 |
| C19 | C21 | 1.529527 |
| C19 | H42 | 1.094692 |
| C19 | H43 | 1.092416 |
| C20 | C22 | 1.530784 |
| C20 | H44 | 1.094796 |
| C20 | H45 | 1.092703 |
| C21 | H47 | 1.093853 |
| C21 | C22 | 1.527859 |
| C21 | H46 | 1.090927 |
| C22 | H48 | 1.090892 |
| C22 | H49 | 1.093664 |
Solvation input
| CPCM Dielectric | -0.02946160Eh |
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 | -1094.87831338 | Eh |
| Nuclear Repulsion | 2081.52493119 | Eh |
| Electronic Energy | -3176.40324457 | Eh |
| One Electron Energy | -5625.31101259 | Eh |
| Two Electron Energy | 2448.90776802 | Eh |
| Potential Energy | -2184.92351924 | Eh |
| Kinetic Energy | 1090.04520585 | Eh |
| Virial Ratio | 2.00443386 | |
| Dispersion correction | -0.023322457 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.59841 | 17.04546 | 1.44705 |
| y | -15.76612 | 14.17695 | -1.58917 |
| z | 0.07686 | -0.31628 | -0.23943 |
| μ [Debye] | 5.49683 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87831338 | Eh |
| Final Single Point Energy | -1094.90163584 | |
| CPCM Dielectric | -0.0294616 | Eh |
| Nuclear Repulsion | 2081.52493119 | Eh |
| Dispersion correction | -0.023322457 | Eh |
Report data
This HTML file
