GENERAL INFO
| Title: | Tetramethrin_RR_CONF105_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406901 |
| 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 | 1.340986 |
| O1 | C14 | 1.419128 |
| O2 | C12 | 1.206507 |
| O3 | C23 | 1.202923 |
| O4 | C24 | 1.204494 |
| N5 | C24 | 1.388815 |
| N5 | C23 | 1.391735 |
| N5 | C14 | 1.428424 |
| C6 | C7 | 1.496322 |
| C6 | C10 | 1.511244 |
| C6 | C8 | 1.515170 |
| C6 | C9 | 1.510075 |
| C7 | C8 | 1.529599 |
| C7 | H25 | 1.084656 |
| C7 | C11 | 1.473614 |
| C8 | C12 | 1.470751 |
| C8 | H26 | 1.084216 |
| C9 | H27 | 1.091981 |
| C9 | H28 | 1.086945 |
| C9 | H29 | 1.091954 |
| C10 | H30 | 1.091852 |
| C10 | H32 | 1.089359 |
| C10 | H31 | 1.091985 |
| C11 | C13 | 1.337936 |
| C11 | H33 | 1.085982 |
| C13 | C15 | 1.499587 |
| C13 | C16 | 1.497819 |
| C14 | H35 | 1.090007 |
| C14 | H34 | 1.087613 |
| C15 | H36 | 1.093549 |
| C15 | H37 | 1.090127 |
| C15 | H38 | 1.093472 |
| C16 | H39 | 1.093946 |
| C16 | H40 | 1.088458 |
| C16 | H41 | 1.093479 |
| C17 | C23 | 1.484756 |
| C17 | C19 | 1.482937 |
| C17 | C18 | 1.333254 |
| C18 | C24 | 1.483853 |
| C18 | C20 | 1.483569 |
| C19 | C21 | 1.530278 |
| C19 | H43 | 1.094981 |
| C19 | H42 | 1.092744 |
| C20 | H44 | 1.092632 |
| C20 | H45 | 1.094909 |
| C20 | C22 | 1.529577 |
| C21 | C22 | 1.528583 |
| C21 | H46 | 1.093849 |
| C21 | H47 | 1.090929 |
| C22 | H48 | 1.093886 |
| C22 | H49 | 1.091003 |
Solvation input
| CPCM Dielectric | -0.03292525Eh |
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 | -1094.87917338 | Eh |
| Nuclear Repulsion | 2123.49554992 | Eh |
| Electronic Energy | -3218.37472330 | Eh |
| One Electron Energy | -5709.62853621 | Eh |
| Two Electron Energy | 2491.25381291 | Eh |
| Potential Energy | -2184.91756969 | Eh |
| Kinetic Energy | 1090.03839631 | Eh |
| Virial Ratio | 2.00444092 | |
| Dispersion correction | -0.022855005 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.50596 | 17.76199 | 0.25604 |
| y | -18.26874 | 16.87187 | -1.39687 |
| z | -10.11354 | 10.11480 | 0.00126 |
| μ [Debye] | 3.60970 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87917338 | Eh |
| Final Single Point Energy | -1094.90202838 | |
| CPCM Dielectric | -0.03292525 | Eh |
| Nuclear Repulsion | 2123.49554992 | Eh |
| Dispersion correction | -0.022855005 | Eh |
Report data
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