GENERAL INFO
| Title: | Tetramethrin_RR_CONF8_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403932 |
| 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 | 1.338521 |
| O1 | C14 | 1.421232 |
| O2 | C12 | 1.205872 |
| O3 | C23 | 1.204723 |
| O4 | C24 | 1.202751 |
| N5 | C24 | 1.392915 |
| N5 | C23 | 1.388964 |
| N5 | C14 | 1.429016 |
| C6 | C7 | 1.504850 |
| C6 | C8 | 1.520324 |
| C6 | C10 | 1.507583 |
| C6 | C9 | 1.508369 |
| C7 | C8 | 1.502535 |
| C7 | C11 | 1.483139 |
| C7 | H25 | 1.086027 |
| C8 | C12 | 1.475645 |
| C8 | H26 | 1.085732 |
| C9 | H29 | 1.089232 |
| C9 | H27 | 1.092186 |
| C9 | H28 | 1.092849 |
| C10 | H31 | 1.091953 |
| C10 | H30 | 1.089880 |
| C10 | H32 | 1.092498 |
| C11 | C13 | 1.336049 |
| C11 | H33 | 1.086530 |
| C13 | C16 | 1.498125 |
| C13 | C15 | 1.498415 |
| C14 | H35 | 1.087441 |
| C14 | H34 | 1.090065 |
| C15 | H36 | 1.090169 |
| C15 | H38 | 1.093623 |
| C15 | H37 | 1.093560 |
| C16 | H40 | 1.093891 |
| C16 | H39 | 1.088983 |
| C16 | H41 | 1.093291 |
| C17 | C23 | 1.483406 |
| C17 | C19 | 1.482752 |
| C17 | C18 | 1.333388 |
| C18 | C24 | 1.484159 |
| C18 | C20 | 1.483093 |
| C19 | H42 | 1.095309 |
| C19 | H43 | 1.092582 |
| C19 | C21 | 1.529976 |
| C20 | H44 | 1.094934 |
| C20 | H45 | 1.092515 |
| C20 | C22 | 1.530039 |
| C21 | H46 | 1.091250 |
| C21 | C22 | 1.528011 |
| C21 | H47 | 1.094072 |
| C22 | H49 | 1.094056 |
| C22 | H48 | 1.091083 |
Solvation input
| CPCM Dielectric | -0.03214873Eh |
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 | -1094.87795826 | Eh |
| Nuclear Repulsion | 2141.54623420 | Eh |
| Electronic Energy | -3236.42419246 | Eh |
| One Electron Energy | -5745.58956562 | Eh |
| Two Electron Energy | 2509.16537316 | Eh |
| Potential Energy | -2184.91807312 | Eh |
| Kinetic Energy | 1090.04011486 | Eh |
| Virial Ratio | 2.00443823 | |
| Dispersion correction | -0.025203617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -18.57717 | 18.91046 | 0.33329 |
| y | -15.13718 | 14.92143 | -0.21575 |
| z | -18.60046 | 17.09136 | -1.50910 |
| μ [Debye] | 3.96635 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87795826 | Eh |
| Final Single Point Energy | -1094.90316188 | |
| CPCM Dielectric | -0.03214873 | Eh |
| Nuclear Repulsion | 2141.5462342 | Eh |
| Dispersion correction | -0.025203617 | Eh |
Report data
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