GENERAL INFO
| Title: | Tetramethrin_RS_CONF53_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414648 |
| 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 | 1.327296 |
| O1 | C14 | 1.423420 |
| O2 | C12 | 1.210608 |
| O3 | C23 | 1.203539 |
| O4 | C24 | 1.204081 |
| N5 | C14 | 1.421265 |
| N5 | C23 | 1.391744 |
| N5 | C24 | 1.390712 |
| C6 | C9 | 1.510660 |
| C6 | C10 | 1.509476 |
| C6 | C8 | 1.522945 |
| C6 | C7 | 1.489484 |
| C7 | H25 | 1.088062 |
| C7 | C11 | 1.483305 |
| C7 | C8 | 1.529556 |
| C8 | H26 | 1.084066 |
| C8 | C12 | 1.472605 |
| C9 | H27 | 1.090784 |
| C9 | H28 | 1.092096 |
| C9 | H29 | 1.091892 |
| C10 | H31 | 1.092017 |
| C10 | H32 | 1.086871 |
| C10 | H30 | 1.091819 |
| C11 | H33 | 1.085916 |
| C11 | C13 | 1.334774 |
| C13 | C16 | 1.502860 |
| C13 | C15 | 1.497370 |
| C14 | H35 | 1.089200 |
| C14 | H34 | 1.089938 |
| C15 | H36 | 1.093757 |
| C15 | H37 | 1.093386 |
| C15 | H38 | 1.090199 |
| C16 | H39 | 1.092041 |
| C16 | H40 | 1.093868 |
| C16 | H41 | 1.090209 |
| C17 | C18 | 1.333895 |
| C17 | C23 | 1.483191 |
| C17 | C19 | 1.482637 |
| C18 | C20 | 1.482783 |
| C18 | C24 | 1.483244 |
| C19 | H42 | 1.092836 |
| C19 | H43 | 1.094962 |
| C19 | C21 | 1.529468 |
| C20 | C22 | 1.530525 |
| C20 | H45 | 1.095096 |
| C20 | H44 | 1.092656 |
| C21 | C22 | 1.528393 |
| C21 | H46 | 1.094259 |
| C21 | H47 | 1.090885 |
| C22 | H49 | 1.090899 |
| C22 | H48 | 1.093792 |
Solvation input
| CPCM Dielectric | -0.03131636Eh |
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 | -1094.87299672 | Eh |
| Nuclear Repulsion | 2221.28312377 | Eh |
| Electronic Energy | -3316.15612048 | Eh |
| One Electron Energy | -5904.33101223 | Eh |
| Two Electron Energy | 2588.17489175 | Eh |
| Potential Energy | -2184.91560619 | Eh |
| Kinetic Energy | 1090.04260947 | Eh |
| Virial Ratio | 2.00443137 | |
| Dispersion correction | -0.028579009 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.77836 | -4.42251 | -1.64415 |
| y | 17.79061 | -16.12997 | 1.66064 |
| z | 9.91000 | -8.61796 | 1.29204 |
| μ [Debye] | 6.78727 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87299672 | Eh |
| Final Single Point Energy | -1094.90157572 | |
| CPCM Dielectric | -0.03131636 | Eh |
| Nuclear Repulsion | 2221.28312377 | Eh |
| Dispersion correction | -0.028579009 | Eh |
Report data
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