GENERAL INFO
| Title: | Tetramethrin_RR_CONF70_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414897 |
| 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 | 1.341369 |
| O1 | C14 | 1.420750 |
| O2 | C12 | 1.205671 |
| O3 | C23 | 1.204753 |
| O4 | C24 | 1.203804 |
| N5 | C23 | 1.388540 |
| N5 | C14 | 1.426814 |
| N5 | C24 | 1.389360 |
| C6 | C9 | 1.508321 |
| C6 | C7 | 1.498484 |
| C6 | C10 | 1.508454 |
| C6 | C8 | 1.523987 |
| C7 | H25 | 1.086280 |
| C7 | C8 | 1.507932 |
| C7 | C11 | 1.483741 |
| C8 | C12 | 1.472931 |
| C8 | H26 | 1.085047 |
| C9 | H29 | 1.092137 |
| C9 | H28 | 1.087847 |
| C9 | H27 | 1.091977 |
| C10 | H30 | 1.092337 |
| C10 | H31 | 1.089786 |
| C10 | H32 | 1.091838 |
| C11 | H33 | 1.086553 |
| C11 | C13 | 1.335875 |
| C13 | C16 | 1.497729 |
| C13 | C15 | 1.498185 |
| C14 | H34 | 1.088046 |
| C14 | H35 | 1.087976 |
| C15 | H37 | 1.090190 |
| C15 | H38 | 1.093344 |
| C15 | H36 | 1.093562 |
| C16 | H41 | 1.088948 |
| C16 | H40 | 1.093328 |
| C16 | H39 | 1.093504 |
| C17 | C23 | 1.484330 |
| C17 | C19 | 1.483319 |
| C17 | C18 | 1.333891 |
| C18 | C20 | 1.482999 |
| C18 | C24 | 1.484312 |
| C19 | H42 | 1.094980 |
| C19 | H43 | 1.092892 |
| C19 | C21 | 1.530152 |
| C20 | H45 | 1.092911 |
| C20 | H44 | 1.095029 |
| C20 | C22 | 1.530000 |
| C21 | C22 | 1.528328 |
| C21 | H47 | 1.093969 |
| C21 | H46 | 1.090929 |
| C22 | H48 | 1.090961 |
| C22 | H49 | 1.094008 |
Solvation input
| CPCM Dielectric | -0.03084461Eh |
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 | -1094.87884322 | Eh |
| Nuclear Repulsion | 2071.46307987 | Eh |
| Electronic Energy | -3166.34192310 | Eh |
| One Electron Energy | -5605.31157823 | Eh |
| Two Electron Energy | 2438.96965513 | Eh |
| Potential Energy | -2184.92097879 | Eh |
| Kinetic Energy | 1090.04213556 | Eh |
| Virial Ratio | 2.00443717 | |
| Dispersion correction | -0.023208235 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.70335 | 21.71875 | 1.01540 |
| y | -1.02880 | 1.87325 | 0.84445 |
| z | -19.36185 | 17.73883 | -1.62302 |
| μ [Debye] | 5.31857 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87884322 | Eh |
| Final Single Point Energy | -1094.90205146 | |
| CPCM Dielectric | -0.03084461 | Eh |
| Nuclear Repulsion | 2071.46307987 | Eh |
| Dispersion correction | -0.023208235 | Eh |
Report data
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