GENERAL INFO
| Title: | Tetramethrin_RR_CONF171_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414940 |
| 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 | 1.426473 |
| O1 | C12 | 1.335298 |
| O2 | C12 | 1.208448 |
| O3 | C23 | 1.203486 |
| O4 | C24 | 1.203417 |
| N5 | C14 | 1.419711 |
| N5 | C23 | 1.391480 |
| N5 | C24 | 1.390474 |
| C6 | C10 | 1.510447 |
| C6 | C9 | 1.508860 |
| C6 | C8 | 1.518443 |
| C6 | C7 | 1.497795 |
| C7 | H25 | 1.084793 |
| C7 | C8 | 1.520170 |
| C7 | C11 | 1.476453 |
| C8 | H26 | 1.084464 |
| C8 | C12 | 1.472607 |
| C9 | H27 | 1.091970 |
| C9 | H28 | 1.092093 |
| C9 | H29 | 1.087519 |
| C10 | H31 | 1.092113 |
| C10 | H30 | 1.091813 |
| C10 | H32 | 1.089176 |
| C11 | C13 | 1.337093 |
| C11 | H33 | 1.086270 |
| C13 | C15 | 1.499585 |
| C13 | C16 | 1.497672 |
| C14 | H35 | 1.089177 |
| C14 | H34 | 1.089935 |
| C15 | H38 | 1.093438 |
| C15 | H37 | 1.093422 |
| C15 | H36 | 1.090105 |
| C16 | H39 | 1.093011 |
| C16 | H40 | 1.093270 |
| C16 | H41 | 1.088160 |
| C17 | C19 | 1.483298 |
| C17 | C23 | 1.483120 |
| C17 | C18 | 1.333886 |
| C18 | C24 | 1.484108 |
| C18 | C20 | 1.482837 |
| C19 | C21 | 1.529852 |
| C19 | H43 | 1.092653 |
| C19 | H42 | 1.094857 |
| C20 | H45 | 1.092696 |
| C20 | C22 | 1.530239 |
| C20 | H44 | 1.094902 |
| C21 | C22 | 1.528268 |
| C21 | H47 | 1.093791 |
| C21 | H46 | 1.090892 |
| C22 | H49 | 1.093769 |
| C22 | H48 | 1.090863 |
Solvation input
| CPCM Dielectric | -0.03064009Eh |
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 | -1094.88129676 | Eh |
| Nuclear Repulsion | 2034.52528115 | Eh |
| Electronic Energy | -3129.40657792 | Eh |
| One Electron Energy | -5531.13787647 | Eh |
| Two Electron Energy | 2401.73129855 | Eh |
| Potential Energy | -2184.92237142 | Eh |
| Kinetic Energy | 1090.04107465 | Eh |
| Virial Ratio | 2.00444040 | |
| Dispersion correction | -0.021495860 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.11529 | 22.28216 | 1.16687 |
| y | -15.42483 | 13.79258 | -1.63225 |
| z | 0.25325 | 0.35135 | 0.60459 |
| μ [Debye] | 5.32649 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88129676 | Eh |
| Final Single Point Energy | -1094.90279262 | |
| CPCM Dielectric | -0.03064009 | Eh |
| Nuclear Repulsion | 2034.52528115 | Eh |
| Dispersion correction | -0.021495860 | Eh |
Report data
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