GENERAL INFO
| Title: | Tetramethrin_RS_CONF92_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443777 |
| 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 | 1.343492 |
| O1 | C14 | 1.419090 |
| O2 | C12 | 1.205259 |
| O3 | C23 | 1.202818 |
| O4 | C24 | 1.204720 |
| N5 | C24 | 1.388498 |
| N5 | C14 | 1.429258 |
| N5 | C23 | 1.392743 |
| C6 | C9 | 1.508564 |
| C6 | C10 | 1.508553 |
| C6 | C8 | 1.524013 |
| C6 | C7 | 1.491082 |
| C7 | H25 | 1.087881 |
| C7 | C8 | 1.519041 |
| C7 | C11 | 1.485910 |
| C8 | H26 | 1.084141 |
| C8 | C12 | 1.471352 |
| C9 | H27 | 1.092284 |
| C9 | H29 | 1.090946 |
| C9 | H28 | 1.091800 |
| C10 | H32 | 1.087551 |
| C10 | H31 | 1.092175 |
| C10 | H30 | 1.092076 |
| C11 | H33 | 1.086625 |
| C11 | C13 | 1.333977 |
| C13 | C15 | 1.497938 |
| C13 | C16 | 1.497074 |
| C14 | H35 | 1.090236 |
| C14 | H34 | 1.087545 |
| C15 | H36 | 1.090237 |
| C15 | H37 | 1.093225 |
| C15 | H38 | 1.093610 |
| C16 | H39 | 1.088821 |
| C16 | H41 | 1.093418 |
| C16 | H40 | 1.093946 |
| C17 | C19 | 1.482755 |
| C17 | C23 | 1.483783 |
| C17 | C18 | 1.333387 |
| C18 | C20 | 1.483220 |
| C18 | C24 | 1.483483 |
| C19 | C21 | 1.529723 |
| C19 | H42 | 1.092648 |
| C19 | H43 | 1.094827 |
| C20 | H44 | 1.092684 |
| C20 | H45 | 1.095295 |
| C20 | C22 | 1.530450 |
| C21 | H47 | 1.090851 |
| C21 | H46 | 1.093841 |
| C21 | C22 | 1.528374 |
| C22 | H49 | 1.091237 |
| C22 | H48 | 1.094144 |
Solvation input
| CPCM Dielectric | -0.03277472Eh |
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 | -1094.87420512 | Eh |
| Nuclear Repulsion | 2182.70534578 | Eh |
| Electronic Energy | -3277.57955090 | Eh |
| One Electron Energy | -5828.47939407 | Eh |
| Two Electron Energy | 2550.89984317 | Eh |
| Potential Energy | -2184.92227355 | Eh |
| Kinetic Energy | 1090.04806843 | Eh |
| Virial Ratio | 2.00442745 | |
| Dispersion correction | -0.025466027 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 9.96802 | -10.34556 | -0.37754 |
| y | 15.30141 | -15.38313 | -0.08173 |
| z | 11.38695 | -10.26085 | 1.12610 |
| μ [Debye] | 3.02603 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87420512 | Eh |
| Final Single Point Energy | -1094.89967115 | |
| CPCM Dielectric | -0.03277472 | Eh |
| Nuclear Repulsion | 2182.70534578 | Eh |
| Dispersion correction | -0.025466027 | Eh |
Report data
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