GENERAL INFO
| Title: | Tetramethrin_RR_CONF184_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444085 |
| 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 | 1.427054 |
| O1 | C12 | 1.335614 |
| O2 | C12 | 1.208499 |
| O3 | C23 | 1.203375 |
| O4 | C24 | 1.203245 |
| N5 | C14 | 1.419566 |
| N5 | C24 | 1.390527 |
| N5 | C23 | 1.390133 |
| C6 | C8 | 1.519644 |
| C6 | C10 | 1.509535 |
| C6 | C9 | 1.508781 |
| C6 | C7 | 1.498761 |
| C7 | H25 | 1.085463 |
| C7 | C8 | 1.518850 |
| C7 | C11 | 1.475105 |
| C8 | H26 | 1.084405 |
| C8 | C12 | 1.473367 |
| C9 | H27 | 1.092274 |
| C9 | H28 | 1.087849 |
| C9 | H29 | 1.092253 |
| C10 | H31 | 1.089292 |
| C10 | H30 | 1.092188 |
| C10 | H32 | 1.091846 |
| C11 | C13 | 1.336393 |
| C11 | H33 | 1.085855 |
| C13 | C16 | 1.506760 |
| C13 | C15 | 1.497848 |
| C14 | H34 | 1.089973 |
| C14 | H35 | 1.090206 |
| C15 | H37 | 1.093666 |
| C15 | H38 | 1.090207 |
| C15 | H36 | 1.093547 |
| C16 | H41 | 1.091644 |
| C16 | H40 | 1.089953 |
| C16 | H39 | 1.092141 |
| C17 | C23 | 1.483336 |
| C17 | C19 | 1.482754 |
| C17 | C18 | 1.333892 |
| C18 | C20 | 1.483145 |
| C18 | C24 | 1.484058 |
| C19 | H42 | 1.094966 |
| C19 | H43 | 1.092792 |
| C19 | C21 | 1.530017 |
| C20 | C22 | 1.530176 |
| C20 | H44 | 1.094955 |
| C20 | H45 | 1.092707 |
| C21 | H47 | 1.093888 |
| C21 | H46 | 1.091112 |
| C21 | C22 | 1.528444 |
| C22 | H49 | 1.093832 |
| C22 | H48 | 1.091079 |
Solvation input
| CPCM Dielectric | -0.03027112Eh |
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 | -1094.88057324 | Eh |
| Nuclear Repulsion | 2026.08052097 | Eh |
| Electronic Energy | -3120.96109421 | Eh |
| One Electron Energy | -5514.23332681 | Eh |
| Two Electron Energy | 2393.27223260 | Eh |
| Potential Energy | -2184.91150216 | Eh |
| Kinetic Energy | 1090.03092892 | Eh |
| Virial Ratio | 2.00444909 | |
| Dispersion correction | -0.021515731 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.61247 | 22.88359 | 1.27112 |
| y | -2.42401 | 2.27839 | -0.14562 |
| z | 11.26344 | -9.71146 | 1.55198 |
| μ [Debye] | 5.11248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.88057324 | Eh |
| Final Single Point Energy | -1094.90208897 | |
| CPCM Dielectric | -0.03027112 | Eh |
| Nuclear Repulsion | 2026.08052097 | Eh |
| Dispersion correction | -0.021515731 | Eh |
Report data
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