GENERAL INFO
| Title: | Tetramethrin_RR_CONF71_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406830 |
| 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 | 1.341994 |
| O1 | C14 | 1.420917 |
| O2 | C12 | 1.205564 |
| O3 | C23 | 1.203764 |
| O4 | C24 | 1.204758 |
| N5 | C24 | 1.388417 |
| N5 | C23 | 1.390260 |
| N5 | C14 | 1.426022 |
| C6 | C9 | 1.509150 |
| C6 | C7 | 1.499174 |
| C6 | C10 | 1.509635 |
| C6 | C8 | 1.521240 |
| C7 | C11 | 1.475257 |
| C7 | C8 | 1.516124 |
| C7 | H25 | 1.084481 |
| C8 | C12 | 1.472136 |
| C8 | H26 | 1.084555 |
| C9 | H28 | 1.092047 |
| C9 | H27 | 1.087712 |
| C9 | H29 | 1.092195 |
| C10 | H32 | 1.089243 |
| C10 | H30 | 1.091803 |
| C10 | H31 | 1.092144 |
| C11 | C13 | 1.337312 |
| C11 | H33 | 1.086201 |
| C13 | C15 | 1.499561 |
| C13 | C16 | 1.498359 |
| C14 | H35 | 1.088034 |
| C14 | H34 | 1.088038 |
| C15 | H37 | 1.090183 |
| C15 | H36 | 1.093491 |
| C15 | H38 | 1.093521 |
| C16 | H41 | 1.088129 |
| C16 | H39 | 1.092941 |
| C16 | H40 | 1.093514 |
| C17 | C23 | 1.485162 |
| C17 | C19 | 1.483425 |
| C17 | C18 | 1.333821 |
| C18 | C24 | 1.483163 |
| C18 | C20 | 1.482635 |
| C19 | H42 | 1.094880 |
| C19 | H43 | 1.092707 |
| C19 | C21 | 1.530143 |
| C20 | H45 | 1.092753 |
| C20 | H44 | 1.094898 |
| C20 | C22 | 1.529889 |
| C21 | H47 | 1.093821 |
| C21 | H46 | 1.090909 |
| C21 | C22 | 1.528004 |
| C22 | H49 | 1.093792 |
| C22 | H48 | 1.090934 |
Solvation input
| CPCM Dielectric | -0.03142667Eh |
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 | -1094.88007999 | Eh |
| Nuclear Repulsion | 2066.23281965 | Eh |
| Electronic Energy | -3161.11289964 | Eh |
| One Electron Energy | -5594.85448762 | Eh |
| Two Electron Energy | 2433.74158798 | Eh |
| Potential Energy | -2184.92394005 | Eh |
| Kinetic Energy | 1090.04386006 | Eh |
| Virial Ratio | 2.00443672 | |
| Dispersion correction | -0.022516156 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -19.43777 | 20.65567 | 1.21790 |
| y | -16.40889 | 15.32327 | -1.08563 |
| z | -5.32381 | 4.22122 | -1.10259 |
| μ [Debye] | 5.00519 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88007999 | Eh |
| Final Single Point Energy | -1094.90259614 | |
| CPCM Dielectric | -0.03142667 | Eh |
| Nuclear Repulsion | 2066.23281965 | Eh |
| Dispersion correction | -0.022516156 | Eh |
Report data
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