GENERAL INFO
| Title: | Tetramethrin_RR_CONF25_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/408098 |
| 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 | 1.339259 |
| O1 | C14 | 1.420391 |
| O2 | C12 | 1.206045 |
| O3 | C23 | 1.205288 |
| O4 | C24 | 1.203053 |
| N5 | C23 | 1.388816 |
| N5 | C14 | 1.428891 |
| N5 | C24 | 1.391836 |
| C6 | C8 | 1.522398 |
| C6 | C9 | 1.509725 |
| C6 | C10 | 1.508364 |
| C6 | C7 | 1.495294 |
| C7 | C11 | 1.486812 |
| C7 | H25 | 1.087916 |
| C7 | C8 | 1.506228 |
| C8 | H26 | 1.085203 |
| C8 | C12 | 1.473498 |
| C9 | H29 | 1.091990 |
| C9 | H28 | 1.089343 |
| C9 | H27 | 1.092499 |
| C10 | H32 | 1.090321 |
| C10 | H30 | 1.091855 |
| C10 | H31 | 1.092270 |
| C11 | H33 | 1.086809 |
| C11 | C13 | 1.335467 |
| C13 | C15 | 1.498226 |
| C13 | C16 | 1.497673 |
| C14 | H35 | 1.087441 |
| C14 | H34 | 1.090061 |
| C15 | H36 | 1.093315 |
| C15 | H38 | 1.090146 |
| C15 | H37 | 1.093474 |
| C16 | H40 | 1.093304 |
| C16 | H41 | 1.088723 |
| C16 | H39 | 1.093703 |
| C17 | C19 | 1.483570 |
| C17 | C23 | 1.483890 |
| C17 | C18 | 1.333287 |
| C18 | C20 | 1.483100 |
| C18 | C24 | 1.484217 |
| C19 | H43 | 1.094805 |
| C19 | H42 | 1.092886 |
| C19 | C21 | 1.530265 |
| C20 | H45 | 1.094969 |
| C20 | H44 | 1.092765 |
| C20 | C22 | 1.530015 |
| C21 | H47 | 1.090975 |
| C21 | C22 | 1.528199 |
| C21 | H46 | 1.093923 |
| C22 | H48 | 1.093827 |
| C22 | H49 | 1.091016 |
Solvation input
| CPCM Dielectric | -0.03181085Eh |
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 | -1094.87750447 | Eh |
| Nuclear Repulsion | 2148.37744670 | Eh |
| Electronic Energy | -3243.25495117 | Eh |
| One Electron Energy | -5759.26667306 | Eh |
| Two Electron Energy | 2516.01172189 | Eh |
| Potential Energy | -2184.91545255 | Eh |
| Kinetic Energy | 1090.03794808 | Eh |
| Virial Ratio | 2.00443981 | |
| Dispersion correction | -0.025456561 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.29829 | 17.74063 | 0.44234 |
| y | -6.96134 | 7.33127 | 0.36993 |
| z | -14.48904 | 13.31261 | -1.17643 |
| μ [Debye] | 3.33014 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87750447 | Eh |
| Final Single Point Energy | -1094.90296103 | |
| CPCM Dielectric | -0.03181085 | Eh |
| Nuclear Repulsion | 2148.3774467 | Eh |
| Dispersion correction | -0.025456561 | Eh |
Report data
This HTML file
