GENERAL INFO
| Title: | Tetramethrin_RS_CONF9_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414632 |
| 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 | 1.344487 |
| O1 | C14 | 1.419032 |
| O2 | C12 | 1.205911 |
| O3 | C23 | 1.205092 |
| O4 | C24 | 1.202374 |
| N5 | C14 | 1.429321 |
| N5 | C23 | 1.389203 |
| N5 | C24 | 1.392221 |
| C6 | C10 | 1.508910 |
| C6 | C9 | 1.511262 |
| C6 | C8 | 1.516440 |
| C6 | C7 | 1.487828 |
| C7 | C11 | 1.480939 |
| C7 | H25 | 1.087601 |
| C7 | C8 | 1.538224 |
| C8 | C12 | 1.467620 |
| C8 | H26 | 1.083486 |
| C9 | H29 | 1.091682 |
| C9 | H27 | 1.091068 |
| C9 | H28 | 1.091794 |
| C10 | H32 | 1.091948 |
| C10 | H31 | 1.091654 |
| C10 | H30 | 1.085451 |
| C11 | H33 | 1.085160 |
| C11 | C13 | 1.335939 |
| C13 | C15 | 1.496155 |
| C13 | C16 | 1.503353 |
| C14 | H35 | 1.087901 |
| C14 | H34 | 1.090013 |
| C15 | H36 | 1.090063 |
| C15 | H37 | 1.093728 |
| C15 | H38 | 1.094179 |
| C16 | H40 | 1.092860 |
| C16 | H41 | 1.092147 |
| C16 | H39 | 1.090178 |
| C17 | C23 | 1.483667 |
| C17 | C18 | 1.333609 |
| C17 | C19 | 1.483090 |
| C18 | C24 | 1.484402 |
| C18 | C20 | 1.482611 |
| C19 | C21 | 1.529960 |
| C19 | H42 | 1.092850 |
| C19 | H43 | 1.094762 |
| C20 | H45 | 1.095057 |
| C20 | H44 | 1.092749 |
| C20 | C22 | 1.529405 |
| C21 | H46 | 1.094215 |
| C21 | C22 | 1.528253 |
| C21 | H47 | 1.090945 |
| C22 | H49 | 1.091019 |
| C22 | H48 | 1.094000 |
Solvation input
| CPCM Dielectric | -0.03368294Eh |
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 | -1094.87435650 | Eh |
| Nuclear Repulsion | 2237.37326375 | Eh |
| Electronic Energy | -3332.24762025 | Eh |
| One Electron Energy | -5937.37693095 | Eh |
| Two Electron Energy | 2605.12931070 | Eh |
| Potential Energy | -2184.92037083 | Eh |
| Kinetic Energy | 1090.04601433 | Eh |
| Virial Ratio | 2.00442948 | |
| Dispersion correction | -0.028592183 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.91750 | -7.50345 | -0.58595 |
| y | 20.62529 | -19.25111 | 1.37419 |
| z | 5.65268 | -6.16724 | -0.51456 |
| μ [Debye] | 4.01611 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8743565 | Eh |
| Final Single Point Energy | -1094.90294868 | |
| CPCM Dielectric | -0.03368294 | Eh |
| Nuclear Repulsion | 2237.37326375 | Eh |
| Dispersion correction | -0.028592183 | Eh |
Report data
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