GENERAL INFO
| Title: | Tetramethrin_RR_CONF22_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403966 |
| 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 | 1.338174 |
| O1 | C14 | 1.420143 |
| O2 | C12 | 1.205670 |
| O3 | C23 | 1.202938 |
| O4 | C24 | 1.204693 |
| N5 | C24 | 1.388738 |
| N5 | C23 | 1.392168 |
| N5 | C14 | 1.429052 |
| C6 | C7 | 1.505966 |
| C6 | C8 | 1.519025 |
| C6 | C10 | 1.508504 |
| C6 | C9 | 1.509137 |
| C7 | C8 | 1.504820 |
| C7 | H25 | 1.085059 |
| C7 | C11 | 1.478009 |
| C8 | C12 | 1.475283 |
| C8 | H26 | 1.085554 |
| C9 | H29 | 1.092614 |
| C9 | H28 | 1.091981 |
| C9 | H27 | 1.089335 |
| C10 | H32 | 1.091952 |
| C10 | H31 | 1.089475 |
| C10 | H30 | 1.092219 |
| C11 | C13 | 1.336842 |
| C11 | H33 | 1.086544 |
| C13 | C16 | 1.498188 |
| C13 | C15 | 1.499080 |
| C14 | H34 | 1.090042 |
| C14 | H35 | 1.087480 |
| C15 | H37 | 1.090174 |
| C15 | H36 | 1.093623 |
| C15 | H38 | 1.093513 |
| C16 | H41 | 1.093348 |
| C16 | H40 | 1.088421 |
| C16 | H39 | 1.093496 |
| C17 | C19 | 1.482921 |
| C17 | C23 | 1.484715 |
| C17 | C18 | 1.333386 |
| C18 | C24 | 1.483279 |
| C18 | C20 | 1.482991 |
| C19 | H42 | 1.094898 |
| C19 | H43 | 1.092662 |
| C19 | C21 | 1.530128 |
| C20 | H44 | 1.095088 |
| C20 | H45 | 1.092649 |
| C20 | C22 | 1.530269 |
| C21 | C22 | 1.528194 |
| C21 | H47 | 1.093952 |
| C21 | H46 | 1.091094 |
| C22 | H48 | 1.091200 |
| C22 | H49 | 1.094092 |
Solvation input
| CPCM Dielectric | -0.03292930Eh |
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 | -1094.87882516 | Eh |
| Nuclear Repulsion | 2134.97811681 | Eh |
| Electronic Energy | -3229.85694197 | Eh |
| One Electron Energy | -5732.44227594 | Eh |
| Two Electron Energy | 2502.58533397 | Eh |
| Potential Energy | -2184.92081116 | Eh |
| Kinetic Energy | 1090.04198600 | Eh |
| Virial Ratio | 2.00443730 | |
| Dispersion correction | -0.024755206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.93137 | 18.30514 | 0.37376 |
| y | -18.33646 | 18.06216 | -0.27430 |
| z | -13.57895 | 12.10004 | -1.47891 |
| μ [Debye] | 3.93947 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87882516 | Eh |
| Final Single Point Energy | -1094.90358037 | |
| CPCM Dielectric | -0.0329293 | Eh |
| Nuclear Repulsion | 2134.97811681 | Eh |
| Dispersion correction | -0.024755206 | Eh |
Report data
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