GENERAL INFO
| Title: | Tetramethrin_RS_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443830 |
| 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 | 1.420431 |
| O1 | C12 | 1.335119 |
| O2 | C12 | 1.208276 |
| O3 | C23 | 1.203985 |
| O4 | C24 | 1.204085 |
| N5 | C23 | 1.390969 |
| N5 | C24 | 1.390524 |
| N5 | C14 | 1.424468 |
| C6 | C10 | 1.509970 |
| C6 | C8 | 1.518043 |
| C6 | C7 | 1.490051 |
| C6 | C9 | 1.512341 |
| C7 | C11 | 1.483633 |
| C7 | H25 | 1.086769 |
| C7 | C8 | 1.533953 |
| C8 | H26 | 1.083846 |
| C8 | C12 | 1.470950 |
| C9 | H28 | 1.092030 |
| C9 | H27 | 1.090927 |
| C9 | H29 | 1.091965 |
| C10 | H32 | 1.091634 |
| C10 | H31 | 1.085837 |
| C10 | H30 | 1.092092 |
| C11 | C13 | 1.336027 |
| C11 | H33 | 1.086047 |
| C13 | C16 | 1.497177 |
| C13 | C15 | 1.498250 |
| C14 | H34 | 1.087731 |
| C14 | H35 | 1.087470 |
| C15 | H38 | 1.090230 |
| C15 | H36 | 1.094026 |
| C15 | H37 | 1.091744 |
| C16 | H39 | 1.088771 |
| C16 | H41 | 1.093143 |
| C16 | H40 | 1.093715 |
| C17 | C19 | 1.482834 |
| C17 | C18 | 1.333500 |
| C17 | C23 | 1.483971 |
| C18 | C24 | 1.483413 |
| C18 | C20 | 1.482999 |
| C19 | H42 | 1.095442 |
| C19 | C21 | 1.529645 |
| C19 | H43 | 1.092627 |
| C20 | H45 | 1.092854 |
| C20 | H44 | 1.094879 |
| C20 | C22 | 1.529826 |
| C21 | C22 | 1.528048 |
| C21 | H46 | 1.090927 |
| C21 | H47 | 1.093732 |
| C22 | H49 | 1.094125 |
| C22 | H48 | 1.090996 |
Solvation input
| CPCM Dielectric | -0.03424162Eh |
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 | -1094.87289075 | Eh |
| Nuclear Repulsion | 2238.00354048 | Eh |
| Electronic Energy | -3332.87643122 | Eh |
| One Electron Energy | -5938.03130276 | Eh |
| Two Electron Energy | 2605.15487154 | Eh |
| Potential Energy | -2184.92108538 | Eh |
| Kinetic Energy | 1090.04819464 | Eh |
| Virial Ratio | 2.00442613 | |
| Dispersion correction | -0.029358161 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.13254 | -4.44783 | -1.31528 |
| y | 18.05190 | -16.65529 | 1.39661 |
| z | 9.00131 | -7.67593 | 1.32539 |
| μ [Debye] | 5.92688 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87289075 | Eh |
| Final Single Point Energy | -1094.90224891 | |
| CPCM Dielectric | -0.03424162 | Eh |
| Nuclear Repulsion | 2238.00354048 | Eh |
| Dispersion correction | -0.029358161 | Eh |
Report data
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