GENERAL INFO
| Title: | Tetramethrin_RR_CONF128_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464223 |
| 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 | 1.421923 |
| O1 | C12 | 1.341666 |
| O2 | C12 | 1.206085 |
| O3 | C23 | 1.204127 |
| O4 | C24 | 1.203821 |
| N5 | C14 | 1.425834 |
| N5 | C23 | 1.389754 |
| N5 | C24 | 1.390272 |
| C6 | C7 | 1.497311 |
| C6 | C10 | 1.510596 |
| C6 | C9 | 1.509103 |
| C6 | C8 | 1.520296 |
| C7 | C8 | 1.520060 |
| C7 | H25 | 1.084817 |
| C7 | C11 | 1.474431 |
| C8 | H26 | 1.084418 |
| C8 | C12 | 1.472998 |
| C9 | H28 | 1.087752 |
| C9 | H29 | 1.092017 |
| C9 | H27 | 1.092135 |
| C10 | H32 | 1.091785 |
| C10 | H30 | 1.092058 |
| C10 | H31 | 1.089336 |
| C11 | C13 | 1.337100 |
| C11 | H33 | 1.085910 |
| C13 | C15 | 1.498184 |
| C13 | C16 | 1.504665 |
| C14 | H34 | 1.087826 |
| C14 | H35 | 1.087951 |
| C15 | H37 | 1.090173 |
| C15 | H38 | 1.093780 |
| C15 | H36 | 1.093527 |
| C16 | H40 | 1.090626 |
| C16 | H41 | 1.093235 |
| C16 | H39 | 1.090504 |
| C17 | C18 | 1.333865 |
| C17 | C19 | 1.483048 |
| C17 | C23 | 1.483366 |
| C18 | C24 | 1.484710 |
| C18 | C20 | 1.483142 |
| C19 | H43 | 1.094734 |
| C19 | H42 | 1.092813 |
| C19 | C21 | 1.529860 |
| C20 | C22 | 1.529880 |
| C20 | H45 | 1.094782 |
| C20 | H44 | 1.092743 |
| C21 | H47 | 1.090980 |
| C21 | H46 | 1.093825 |
| C21 | C22 | 1.527661 |
| C22 | H48 | 1.093832 |
| C22 | H49 | 1.090907 |
Solvation input
| CPCM Dielectric | -0.03192960Eh |
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 | -1094.87917179 | Eh |
| Nuclear Repulsion | 2068.34469306 | Eh |
| Electronic Energy | -3163.22386485 | Eh |
| One Electron Energy | -5599.14302775 | Eh |
| Two Electron Energy | 2435.91916290 | Eh |
| Potential Energy | -2184.91269137 | Eh |
| Kinetic Energy | 1090.03351958 | Eh |
| Virial Ratio | 2.00444542 | |
| Dispersion correction | -0.022036257 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.43285 | 20.32121 | 0.88836 |
| y | -17.41235 | 15.85572 | -1.55663 |
| z | -3.82364 | 4.44126 | 0.61762 |
| μ [Debye] | 4.81852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87917179 | Eh |
| Final Single Point Energy | -1094.90120805 | |
| CPCM Dielectric | -0.0319296 | Eh |
| Nuclear Repulsion | 2068.34469306 | Eh |
| Dispersion correction | -0.022036257 | Eh |
Report data
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