GENERAL INFO
| Title: | Tetramethrin_RR_CONF2_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414930 |
| 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 | 1.418976 |
| O1 | C12 | 1.342309 |
| O2 | C12 | 1.206889 |
| O3 | C23 | 1.202600 |
| O4 | C24 | 1.204608 |
| N5 | C24 | 1.390089 |
| N5 | C14 | 1.428951 |
| N5 | C23 | 1.391839 |
| C6 | C10 | 1.510449 |
| C6 | C8 | 1.517985 |
| C6 | C9 | 1.509389 |
| C6 | C7 | 1.487998 |
| C7 | H25 | 1.087653 |
| C7 | C11 | 1.484464 |
| C7 | C8 | 1.526845 |
| C8 | H26 | 1.083770 |
| C8 | C12 | 1.469054 |
| C9 | H27 | 1.091854 |
| C9 | H28 | 1.087164 |
| C9 | H29 | 1.091924 |
| C10 | H31 | 1.090170 |
| C10 | H32 | 1.091645 |
| C10 | H30 | 1.091903 |
| C11 | C13 | 1.336002 |
| C11 | H33 | 1.086427 |
| C13 | C16 | 1.498336 |
| C13 | C15 | 1.498367 |
| C14 | H34 | 1.087692 |
| C14 | H35 | 1.089925 |
| C15 | H36 | 1.093291 |
| C15 | H37 | 1.089927 |
| C15 | H38 | 1.093236 |
| C16 | H39 | 1.093226 |
| C16 | H41 | 1.093166 |
| C16 | H40 | 1.088881 |
| C17 | C19 | 1.482755 |
| C17 | C23 | 1.485115 |
| C17 | C18 | 1.333240 |
| C18 | C20 | 1.483296 |
| C18 | C24 | 1.483401 |
| C19 | H43 | 1.092806 |
| C19 | H42 | 1.094814 |
| C19 | C21 | 1.529689 |
| C20 | H44 | 1.094742 |
| C20 | H45 | 1.093061 |
| C20 | C22 | 1.529941 |
| C21 | H47 | 1.093790 |
| C21 | H46 | 1.090894 |
| C21 | C22 | 1.528690 |
| C22 | H48 | 1.090906 |
| C22 | H49 | 1.093845 |
Solvation input
| CPCM Dielectric | -0.03209691Eh |
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 | -1094.87802995 | Eh |
| Nuclear Repulsion | 2176.29084759 | Eh |
| Electronic Energy | -3271.16887754 | Eh |
| One Electron Energy | -5815.05933573 | Eh |
| Two Electron Energy | 2543.89045819 | Eh |
| Potential Energy | -2184.92183365 | Eh |
| Kinetic Energy | 1090.04380370 | Eh |
| Virial Ratio | 2.00443489 | |
| Dispersion correction | -0.025915002 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.65688 | 14.99059 | 0.33370 |
| y | -17.41245 | 15.79972 | -1.61273 |
| z | -8.16329 | 8.24148 | 0.07819 |
| μ [Debye] | 4.19079 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87802995 | Eh |
| Final Single Point Energy | -1094.90394495 | |
| CPCM Dielectric | -0.03209691 | Eh |
| Nuclear Repulsion | 2176.29084759 | Eh |
| Dispersion correction | -0.025915002 | Eh |
Report data
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