GENERAL INFO
| Title: | Tetramethrin_RR_CONF10_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/404011 |
| 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 | 1.338366 |
| O1 | C14 | 1.421098 |
| O2 | C12 | 1.206011 |
| O3 | C23 | 1.204790 |
| O4 | C24 | 1.202824 |
| N5 | C23 | 1.388676 |
| N5 | C14 | 1.428960 |
| N5 | C24 | 1.392849 |
| C6 | C7 | 1.505448 |
| C6 | C8 | 1.519044 |
| C6 | C10 | 1.507964 |
| C6 | C9 | 1.508889 |
| C7 | C8 | 1.506586 |
| C7 | C11 | 1.477008 |
| C7 | H25 | 1.085579 |
| C8 | C12 | 1.475309 |
| C8 | H26 | 1.085505 |
| C9 | H27 | 1.089152 |
| C9 | H28 | 1.091972 |
| C9 | H29 | 1.092650 |
| C10 | H32 | 1.091866 |
| C10 | H31 | 1.089404 |
| C10 | H30 | 1.092248 |
| C11 | C13 | 1.336093 |
| C11 | H33 | 1.086128 |
| C13 | C16 | 1.506422 |
| C13 | C15 | 1.497714 |
| C14 | H35 | 1.087457 |
| C14 | H34 | 1.090166 |
| C15 | H36 | 1.090287 |
| C15 | H38 | 1.093658 |
| C15 | H37 | 1.093559 |
| C16 | H40 | 1.091280 |
| C16 | H39 | 1.090144 |
| C16 | H41 | 1.092762 |
| C17 | C19 | 1.482630 |
| C17 | C23 | 1.483017 |
| C17 | C18 | 1.333382 |
| C18 | C24 | 1.484261 |
| C18 | C20 | 1.483105 |
| C19 | H43 | 1.092610 |
| C19 | H42 | 1.095238 |
| C19 | C21 | 1.529760 |
| C20 | C22 | 1.529880 |
| C20 | H44 | 1.095042 |
| C20 | H45 | 1.092511 |
| C21 | H47 | 1.093919 |
| C21 | H46 | 1.091036 |
| C21 | C22 | 1.528198 |
| C22 | H49 | 1.093941 |
| C22 | H48 | 1.090957 |
Solvation input
| CPCM Dielectric | -0.03211428Eh |
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 | -1094.87729325 | Eh |
| Nuclear Repulsion | 2141.83219089 | Eh |
| Electronic Energy | -3236.70948414 | Eh |
| One Electron Energy | -5746.19094571 | Eh |
| Two Electron Energy | 2509.48146157 | Eh |
| Potential Energy | -2184.92018722 | Eh |
| Kinetic Energy | 1090.04289398 | Eh |
| Virial Ratio | 2.00443505 | |
| Dispersion correction | -0.024945845 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.02753 | 18.43577 | 0.40823 |
| y | -14.33401 | 14.20961 | -0.12440 |
| z | -17.75749 | 16.33708 | -1.42041 |
| μ [Debye] | 3.76984 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87729325 | Eh |
| Final Single Point Energy | -1094.90223909 | |
| CPCM Dielectric | -0.03211428 | Eh |
| Nuclear Repulsion | 2141.83219089 | Eh |
| Dispersion correction | -0.024945845 | Eh |
Report data
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