GENERAL INFO
| Title: | Tetramethrin_RR_CONF160_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464233 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.421668 |
| O1 | C12 | 1.341501 |
| O2 | C12 | 1.205841 |
| O3 | C23 | 1.203896 |
| O4 | C24 | 1.204400 |
| N5 | C14 | 1.424864 |
| N5 | C23 | 1.390077 |
| N5 | C24 | 1.389445 |
| C6 | C7 | 1.497525 |
| C6 | C10 | 1.508376 |
| C6 | C8 | 1.522914 |
| C6 | C9 | 1.508073 |
| C7 | C8 | 1.509246 |
| C7 | H25 | 1.086485 |
| C7 | C11 | 1.484836 |
| C8 | H26 | 1.084917 |
| C8 | C12 | 1.473480 |
| C9 | H29 | 1.092212 |
| C9 | H28 | 1.092093 |
| C9 | H27 | 1.088012 |
| C10 | H30 | 1.091905 |
| C10 | H31 | 1.092292 |
| C10 | H32 | 1.089736 |
| C11 | H33 | 1.086433 |
| C11 | C13 | 1.335703 |
| C13 | C16 | 1.497955 |
| C13 | C15 | 1.498069 |
| C14 | H34 | 1.088148 |
| C14 | H35 | 1.087917 |
| C15 | H37 | 1.093487 |
| C15 | H38 | 1.090118 |
| C15 | H36 | 1.093313 |
| C16 | H40 | 1.089107 |
| C16 | H39 | 1.093286 |
| C16 | H41 | 1.093567 |
| C17 | C19 | 1.483297 |
| C17 | C23 | 1.484978 |
| C17 | C18 | 1.333964 |
| C18 | C20 | 1.482912 |
| C18 | C24 | 1.483560 |
| C19 | H43 | 1.094995 |
| C19 | H42 | 1.092775 |
| C19 | C21 | 1.529874 |
| C20 | H45 | 1.094916 |
| C20 | H44 | 1.092870 |
| C20 | C22 | 1.530241 |
| C21 | H46 | 1.093962 |
| C21 | H47 | 1.090975 |
| C21 | C22 | 1.527995 |
| C22 | H49 | 1.090908 |
| C22 | H48 | 1.093930 |
Solvation input
| CPCM Dielectric | -0.03161438Eh |
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 | -1094.87916643 | Eh |
| Nuclear Repulsion | 2054.22225755 | Eh |
| Electronic Energy | -3149.10142398 | Eh |
| One Electron Energy | -5570.80995552 | Eh |
| Two Electron Energy | 2421.70853153 | Eh |
| Potential Energy | -2184.91730868 | Eh |
| Kinetic Energy | 1090.03814225 | Eh |
| Virial Ratio | 2.00444115 | |
| Dispersion correction | -0.022538230 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -22.54665 | 23.42769 | 0.88104 |
| y | -15.14471 | 14.11859 | -1.02611 |
| z | 6.88137 | -5.69063 | 1.19074 |
| μ [Debye] | 4.58017 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87916643 | Eh |
| Final Single Point Energy | -1094.90170466 | |
| CPCM Dielectric | -0.03161438 | Eh |
| Nuclear Repulsion | 2054.22225755 | Eh |
| Dispersion correction | -0.022538230 | Eh |
Report data
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