GENERAL INFO
| Title: | Tetramethrin_RS_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406578 |
| 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 | 1.327947 |
| O1 | C14 | 1.425106 |
| O2 | C12 | 1.211133 |
| O3 | C23 | 1.204202 |
| O4 | C24 | 1.203648 |
| N5 | C14 | 1.420481 |
| N5 | C23 | 1.391105 |
| N5 | C24 | 1.391241 |
| C6 | C9 | 1.510975 |
| C6 | C8 | 1.522073 |
| C6 | C10 | 1.509210 |
| C6 | C7 | 1.489415 |
| C7 | H25 | 1.087714 |
| C7 | C11 | 1.486056 |
| C7 | C8 | 1.527348 |
| C8 | H26 | 1.084066 |
| C8 | C12 | 1.471801 |
| C9 | H27 | 1.090864 |
| C9 | H29 | 1.091969 |
| C9 | H28 | 1.092204 |
| C10 | H30 | 1.092268 |
| C10 | H31 | 1.086403 |
| C10 | H32 | 1.091730 |
| C11 | C13 | 1.334552 |
| C11 | H33 | 1.086697 |
| C13 | C16 | 1.496952 |
| C13 | C15 | 1.498328 |
| C14 | H34 | 1.089892 |
| C14 | H35 | 1.089472 |
| C15 | H36 | 1.090482 |
| C15 | H38 | 1.092360 |
| C15 | H37 | 1.093840 |
| C16 | H40 | 1.093170 |
| C16 | H41 | 1.088741 |
| C16 | H39 | 1.094096 |
| C17 | C18 | 1.334146 |
| C17 | C23 | 1.484170 |
| C17 | C19 | 1.483260 |
| C18 | C20 | 1.482961 |
| C18 | C24 | 1.483004 |
| C19 | H42 | 1.092804 |
| C19 | H43 | 1.094837 |
| C19 | C21 | 1.530172 |
| C20 | H45 | 1.094963 |
| C20 | H44 | 1.092662 |
| C20 | C22 | 1.529713 |
| C21 | C22 | 1.528300 |
| C21 | H46 | 1.093774 |
| C21 | H47 | 1.090938 |
| C22 | H49 | 1.090946 |
| C22 | H48 | 1.093824 |
Solvation input
| CPCM Dielectric | -0.03040896Eh |
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 | -1094.87497378 | Eh |
| Nuclear Repulsion | 2210.19957939 | Eh |
| Electronic Energy | -3305.07455317 | Eh |
| One Electron Energy | -5882.29362228 | Eh |
| Two Electron Energy | 2577.21906911 | Eh |
| Potential Energy | -2184.91619547 | Eh |
| Kinetic Energy | 1090.04122169 | Eh |
| Virial Ratio | 2.00443447 | |
| Dispersion correction | -0.027777648 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.71464 | -4.38076 | -1.66612 |
| y | 17.11879 | -15.47804 | 1.64075 |
| z | 9.76543 | -8.42140 | 1.34403 |
| μ [Debye] | 6.85551 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87497378 | Eh |
| Final Single Point Energy | -1094.90275143 | |
| CPCM Dielectric | -0.03040896 | Eh |
| Nuclear Repulsion | 2210.19957939 | Eh |
| Dispersion correction | -0.027777648 | Eh |
Report data
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