GENERAL INFO
| Title: | Tetramethrin_RR_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406889 |
| 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 | 1.425452 |
| O1 | C12 | 1.338198 |
| O2 | C12 | 1.207739 |
| O3 | C23 | 1.203675 |
| O4 | C24 | 1.203436 |
| N5 | C24 | 1.390121 |
| N5 | C14 | 1.420718 |
| N5 | C23 | 1.390654 |
| C6 | C10 | 1.509662 |
| C6 | C9 | 1.509165 |
| C6 | C7 | 1.490814 |
| C6 | C8 | 1.523620 |
| C7 | H25 | 1.087290 |
| C7 | C11 | 1.485638 |
| C7 | C8 | 1.515770 |
| C8 | H26 | 1.084344 |
| C8 | C12 | 1.472930 |
| C9 | H29 | 1.092106 |
| C9 | H27 | 1.088065 |
| C9 | H28 | 1.091964 |
| C10 | H32 | 1.090022 |
| C10 | H30 | 1.091796 |
| C10 | H31 | 1.092208 |
| C11 | C13 | 1.335664 |
| C11 | H33 | 1.086409 |
| C13 | C16 | 1.497637 |
| C13 | C15 | 1.498244 |
| C14 | H35 | 1.089293 |
| C14 | H34 | 1.088440 |
| C15 | H38 | 1.093317 |
| C15 | H36 | 1.090065 |
| C15 | H37 | 1.093399 |
| C16 | H39 | 1.093017 |
| C16 | H40 | 1.093736 |
| C16 | H41 | 1.089119 |
| C17 | C19 | 1.483199 |
| C17 | C23 | 1.483195 |
| C17 | C18 | 1.333888 |
| C18 | C24 | 1.484766 |
| C18 | C20 | 1.483217 |
| C19 | H42 | 1.094904 |
| C19 | C21 | 1.529917 |
| C19 | H43 | 1.092709 |
| C20 | H44 | 1.094955 |
| C20 | H45 | 1.092712 |
| C20 | C22 | 1.529976 |
| C21 | H46 | 1.090904 |
| C21 | C22 | 1.528452 |
| C21 | H47 | 1.093796 |
| C22 | H48 | 1.090867 |
| C22 | H49 | 1.093789 |
Solvation input
| CPCM Dielectric | -0.02952349Eh |
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 | -1094.87923907 | Eh |
| Nuclear Repulsion | 2060.95995961 | Eh |
| Electronic Energy | -3155.83919868 | Eh |
| One Electron Energy | -5584.09366226 | Eh |
| Two Electron Energy | 2428.25446358 | Eh |
| Potential Energy | -2184.91474350 | Eh |
| Kinetic Energy | 1090.03550443 | Eh |
| Virial Ratio | 2.00444365 | |
| Dispersion correction | -0.022531340 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.81331 | 19.13672 | 1.32341 |
| y | 4.57433 | -4.14685 | 0.42748 |
| z | 11.89197 | -10.29202 | 1.59994 |
| μ [Debye] | 5.38836 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87923907 | Eh |
| Final Single Point Energy | -1094.90177041 | |
| CPCM Dielectric | -0.02952349 | Eh |
| Nuclear Repulsion | 2060.95995961 | Eh |
| Dispersion correction | -0.022531340 | Eh |
Report data
This HTML file
