GENERAL INFO
| Title: | Tetramethrin_RS_CONF302_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406593 |
| 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 | 1.326361 |
| O1 | C14 | 1.424071 |
| O2 | C12 | 1.210456 |
| O3 | C23 | 1.203999 |
| O4 | C24 | 1.203498 |
| N5 | C24 | 1.391977 |
| N5 | C14 | 1.421031 |
| N5 | C23 | 1.391429 |
| C6 | C7 | 1.495434 |
| C6 | C8 | 1.523185 |
| C6 | C9 | 1.511282 |
| C6 | C10 | 1.512773 |
| C7 | C11 | 1.487192 |
| C7 | H25 | 1.088512 |
| C7 | C8 | 1.522774 |
| C8 | H26 | 1.083874 |
| C8 | C12 | 1.472644 |
| C9 | H28 | 1.090847 |
| C9 | H27 | 1.092089 |
| C9 | H29 | 1.092441 |
| C10 | H30 | 1.086708 |
| C10 | H31 | 1.092560 |
| C10 | H32 | 1.092375 |
| C11 | H33 | 1.086013 |
| C11 | C13 | 1.335484 |
| C13 | C15 | 1.499308 |
| C13 | C16 | 1.497873 |
| C14 | H35 | 1.090430 |
| C14 | H34 | 1.089832 |
| C15 | H37 | 1.093720 |
| C15 | H36 | 1.094258 |
| C15 | H38 | 1.089650 |
| C16 | H41 | 1.093703 |
| C16 | H40 | 1.088457 |
| C16 | H39 | 1.093163 |
| C17 | C19 | 1.483147 |
| C17 | C23 | 1.483489 |
| C17 | C18 | 1.334459 |
| C18 | C24 | 1.482980 |
| C18 | C20 | 1.483176 |
| C19 | H42 | 1.092886 |
| C19 | H43 | 1.094907 |
| C19 | C21 | 1.530295 |
| C20 | H45 | 1.095105 |
| C20 | H44 | 1.092943 |
| C20 | C22 | 1.530470 |
| C21 | C22 | 1.528261 |
| C21 | H46 | 1.094055 |
| C21 | H47 | 1.091088 |
| C22 | H48 | 1.093864 |
| C22 | H49 | 1.090998 |
Solvation input
| CPCM Dielectric | -0.03113778Eh |
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 | -1094.87349660 | Eh |
| Nuclear Repulsion | 2210.24076127 | Eh |
| Electronic Energy | -3305.11425787 | Eh |
| One Electron Energy | -5882.19222506 | Eh |
| Two Electron Energy | 2577.07796718 | Eh |
| Potential Energy | -2184.90521395 | Eh |
| Kinetic Energy | 1090.03171735 | Eh |
| Virial Ratio | 2.00444187 | |
| Dispersion correction | -0.027839964 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 1.87543 | -3.57548 | -1.70005 |
| y | 23.64884 | -21.43138 | 2.21746 |
| z | 11.71722 | -10.52816 | 1.18906 |
| μ [Debye] | 7.71852 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8734966 | Eh |
| Final Single Point Energy | -1094.90133656 | |
| CPCM Dielectric | -0.03113778 | Eh |
| Nuclear Repulsion | 2210.24076127 | Eh |
| Dispersion correction | -0.027839964 | Eh |
Report data
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