GENERAL INFO
| Title: | Tetramethrin_RS_CONF67_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407823 |
| 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 | 1.348173 |
| O1 | C14 | 1.418711 |
| O2 | C12 | 1.204415 |
| O3 | C23 | 1.204077 |
| O4 | C24 | 1.203747 |
| N5 | C24 | 1.392366 |
| N5 | C14 | 1.428722 |
| N5 | C23 | 1.391666 |
| C6 | C10 | 1.508798 |
| C6 | C8 | 1.514410 |
| C6 | C9 | 1.511787 |
| C6 | C7 | 1.488617 |
| C7 | H25 | 1.087409 |
| C7 | C11 | 1.481553 |
| C7 | C8 | 1.540040 |
| C8 | C12 | 1.468445 |
| C8 | H26 | 1.083738 |
| C9 | H29 | 1.091003 |
| C9 | H28 | 1.091916 |
| C9 | H27 | 1.091911 |
| C10 | H32 | 1.092133 |
| C10 | H31 | 1.091701 |
| C10 | H30 | 1.085995 |
| C11 | H33 | 1.085569 |
| C11 | C13 | 1.335772 |
| C13 | C16 | 1.503060 |
| C13 | C15 | 1.496936 |
| C14 | H35 | 1.087091 |
| C14 | H34 | 1.088075 |
| C15 | H38 | 1.093499 |
| C15 | H37 | 1.090125 |
| C15 | H36 | 1.093637 |
| C16 | H39 | 1.093789 |
| C16 | H40 | 1.091961 |
| C16 | H41 | 1.090567 |
| C17 | C23 | 1.482432 |
| C17 | C18 | 1.333236 |
| C17 | C19 | 1.483235 |
| C18 | C24 | 1.484883 |
| C18 | C20 | 1.483011 |
| C19 | H42 | 1.094920 |
| C19 | C21 | 1.529913 |
| C19 | H43 | 1.092695 |
| C20 | C22 | 1.529733 |
| C20 | H45 | 1.093033 |
| C20 | H44 | 1.094976 |
| C21 | H47 | 1.093914 |
| C21 | C22 | 1.527615 |
| C21 | H46 | 1.090929 |
| C22 | H48 | 1.090900 |
| C22 | H49 | 1.094048 |
Solvation input
| CPCM Dielectric | -0.03508954Eh |
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 | -1094.87454156 | Eh |
| Nuclear Repulsion | 2212.16398616 | Eh |
| Electronic Energy | -3307.03852773 | Eh |
| One Electron Energy | -5886.85139491 | Eh |
| Two Electron Energy | 2579.81286718 | Eh |
| Potential Energy | -2184.90677910 | Eh |
| Kinetic Energy | 1090.03223754 | Eh |
| Virial Ratio | 2.00444235 | |
| Dispersion correction | -0.028255635 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.20768 | -7.42149 | -1.21381 |
| y | 19.36771 | -17.80250 | 1.56521 |
| z | 5.23240 | -6.00029 | -0.76789 |
| μ [Debye] | 5.39966 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87454156 | Eh |
| Final Single Point Energy | -1094.9027972 | |
| CPCM Dielectric | -0.03508954 | Eh |
| Nuclear Repulsion | 2212.16398616 | Eh |
| Dispersion correction | -0.028255635 | Eh |
Report data
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