GENERAL INFO
| Title: | Tetramethrin_RS_CONF240_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464500 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.328619 |
| O1 | C14 | 1.425403 |
| O2 | C12 | 1.210325 |
| O3 | C23 | 1.204204 |
| O4 | C24 | 1.203343 |
| N5 | C14 | 1.420420 |
| N5 | C23 | 1.390932 |
| N5 | C24 | 1.391383 |
| C6 | C9 | 1.511374 |
| C6 | C10 | 1.510078 |
| C6 | C8 | 1.522272 |
| C6 | C7 | 1.494289 |
| C7 | C11 | 1.486593 |
| C7 | H25 | 1.088485 |
| C7 | C8 | 1.523128 |
| C8 | H26 | 1.083879 |
| C8 | C12 | 1.473391 |
| C9 | H29 | 1.090866 |
| C9 | H28 | 1.092108 |
| C9 | H27 | 1.092358 |
| C10 | H30 | 1.092010 |
| C10 | H32 | 1.086282 |
| C10 | H31 | 1.091409 |
| C11 | C13 | 1.334859 |
| C11 | H33 | 1.085815 |
| C13 | C16 | 1.497245 |
| C13 | C15 | 1.499283 |
| C14 | H35 | 1.089348 |
| C14 | H34 | 1.089600 |
| C15 | H37 | 1.093740 |
| C15 | H38 | 1.093291 |
| C15 | H36 | 1.090147 |
| C16 | H39 | 1.093582 |
| C16 | H40 | 1.093125 |
| C16 | H41 | 1.088380 |
| C17 | C18 | 1.333894 |
| C17 | C23 | 1.482588 |
| C17 | C19 | 1.482541 |
| C18 | C24 | 1.484341 |
| C18 | C20 | 1.483059 |
| C19 | H42 | 1.092956 |
| C19 | H43 | 1.094812 |
| C19 | C21 | 1.529719 |
| C20 | C22 | 1.530001 |
| C20 | H45 | 1.094934 |
| C20 | H44 | 1.092696 |
| C21 | C22 | 1.528164 |
| C21 | H46 | 1.093981 |
| C21 | H47 | 1.090802 |
| C22 | H49 | 1.090819 |
| C22 | H48 | 1.093950 |
Solvation input
| CPCM Dielectric | -0.03092676Eh |
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 | -1094.87396319 | Eh |
| Nuclear Repulsion | 2207.74708593 | Eh |
| Electronic Energy | -3302.62104913 | Eh |
| One Electron Energy | -5877.12251724 | Eh |
| Two Electron Energy | 2574.50146811 | Eh |
| Potential Energy | -2184.91589984 | Eh |
| Kinetic Energy | 1090.04193664 | Eh |
| Virial Ratio | 2.00443288 | |
| Dispersion correction | -0.028176703 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 3.25493 | -4.83262 | -1.57769 |
| y | 22.61700 | -20.47922 | 2.13778 |
| z | 11.63772 | -10.44563 | 1.19209 |
| μ [Debye] | 7.40196 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87396319 | Eh |
| Final Single Point Energy | -1094.9021399 | |
| CPCM Dielectric | -0.03092676 | Eh |
| Nuclear Repulsion | 2207.74708593 | Eh |
| Dispersion correction | -0.028176703 | Eh |
Report data
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