GENERAL INFO
| Title: | Tetramethrin_RR_CONF60_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403945 |
| 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 | 1.420034 |
| O1 | C12 | 1.344405 |
| O2 | C12 | 1.206130 |
| O3 | C23 | 1.203843 |
| O4 | C24 | 1.204520 |
| N5 | C24 | 1.389493 |
| N5 | C14 | 1.426799 |
| N5 | C23 | 1.390723 |
| C6 | C8 | 1.523396 |
| C6 | C10 | 1.509888 |
| C6 | C9 | 1.508400 |
| C6 | C7 | 1.488535 |
| C7 | H25 | 1.088075 |
| C7 | C11 | 1.486083 |
| C7 | C8 | 1.518104 |
| C8 | H26 | 1.084085 |
| C8 | C12 | 1.470873 |
| C9 | H29 | 1.091998 |
| C9 | H27 | 1.087399 |
| C9 | H28 | 1.092059 |
| C10 | H32 | 1.091779 |
| C10 | H30 | 1.092189 |
| C10 | H31 | 1.090352 |
| C11 | C13 | 1.335404 |
| C11 | H33 | 1.087112 |
| C13 | C15 | 1.498287 |
| C13 | C16 | 1.498144 |
| C14 | H34 | 1.087867 |
| C14 | H35 | 1.087852 |
| C15 | H37 | 1.093431 |
| C15 | H38 | 1.090141 |
| C15 | H36 | 1.093263 |
| C16 | H39 | 1.092902 |
| C16 | H40 | 1.088145 |
| C16 | H41 | 1.093895 |
| C17 | C19 | 1.483178 |
| C17 | C23 | 1.484828 |
| C17 | C18 | 1.333706 |
| C18 | C20 | 1.482978 |
| C18 | C24 | 1.482975 |
| C19 | H42 | 1.092631 |
| C19 | H43 | 1.094883 |
| C19 | C21 | 1.529801 |
| C20 | C22 | 1.530239 |
| C20 | H45 | 1.094862 |
| C20 | H44 | 1.092822 |
| C21 | C22 | 1.528235 |
| C21 | H47 | 1.090927 |
| C21 | H46 | 1.093893 |
| C22 | H48 | 1.093742 |
| C22 | H49 | 1.090935 |
Solvation input
| CPCM Dielectric | -0.03125946Eh |
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 | -1094.87837980 | Eh |
| Nuclear Repulsion | 2118.24905432 | Eh |
| Electronic Energy | -3213.12743412 | Eh |
| One Electron Energy | -5698.79767098 | Eh |
| Two Electron Energy | 2485.67023687 | Eh |
| Potential Energy | -2184.91450064 | Eh |
| Kinetic Energy | 1090.03612084 | Eh |
| Virial Ratio | 2.00444229 | |
| Dispersion correction | -0.024115047 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.50998 | 15.59661 | 1.08663 |
| y | -17.25747 | 15.75329 | -1.50418 |
| z | 5.60483 | -4.54511 | 1.05972 |
| μ [Debye] | 5.43155 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8783798 | Eh |
| Final Single Point Energy | -1094.90249484 | |
| CPCM Dielectric | -0.03125946 | Eh |
| Nuclear Repulsion | 2118.24905432 | Eh |
| Dispersion correction | -0.024115047 | Eh |
Report data
This HTML file
