GENERAL INFO
| Title: | Tetramethrin_RS_CONF102_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/407890 |
| 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 | C14 | 1.418428 |
| O1 | C12 | 1.343665 |
| O2 | C12 | 1.205535 |
| O3 | C23 | 1.202846 |
| O4 | C24 | 1.204746 |
| N5 | C24 | 1.388179 |
| N5 | C14 | 1.429326 |
| N5 | C23 | 1.391250 |
| C6 | C9 | 1.509204 |
| C6 | C10 | 1.508436 |
| C6 | C7 | 1.489688 |
| C6 | C8 | 1.524344 |
| C7 | H25 | 1.087902 |
| C7 | C8 | 1.522387 |
| C7 | C11 | 1.485126 |
| C8 | C12 | 1.469815 |
| C8 | H26 | 1.084011 |
| C9 | H28 | 1.092225 |
| C9 | H27 | 1.090898 |
| C9 | H29 | 1.091945 |
| C10 | H32 | 1.092100 |
| C10 | H30 | 1.092068 |
| C10 | H31 | 1.087174 |
| C11 | H33 | 1.086795 |
| C11 | C13 | 1.334206 |
| C13 | C15 | 1.498145 |
| C13 | C16 | 1.497227 |
| C14 | H34 | 1.087511 |
| C14 | H35 | 1.090284 |
| C15 | H38 | 1.090325 |
| C15 | H37 | 1.093495 |
| C15 | H36 | 1.093410 |
| C16 | H40 | 1.093487 |
| C16 | H39 | 1.093498 |
| C16 | H41 | 1.088729 |
| C17 | C19 | 1.482796 |
| C17 | C23 | 1.483896 |
| C17 | C18 | 1.333279 |
| C18 | C20 | 1.483610 |
| C18 | C24 | 1.485095 |
| C19 | H42 | 1.092782 |
| C19 | C21 | 1.529708 |
| C19 | H43 | 1.094978 |
| C20 | C22 | 1.530291 |
| C20 | H44 | 1.092730 |
| C20 | H45 | 1.094985 |
| C21 | C22 | 1.528211 |
| C21 | H47 | 1.090973 |
| C21 | H46 | 1.093857 |
| C22 | H49 | 1.090973 |
| C22 | H48 | 1.093961 |
Solvation input
| CPCM Dielectric | -0.03324480Eh |
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 | -1094.87513631 | Eh |
| Nuclear Repulsion | 2168.24922920 | Eh |
| Electronic Energy | -3263.12436552 | Eh |
| One Electron Energy | -5799.59427071 | Eh |
| Two Electron Energy | 2536.46990519 | Eh |
| Potential Energy | -2184.92280965 | Eh |
| Kinetic Energy | 1090.04767333 | Eh |
| Virial Ratio | 2.00442867 | |
| Dispersion correction | -0.024925085 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.65563 | -11.07953 | -0.42390 |
| y | 13.55936 | -13.80142 | -0.24207 |
| z | 10.50314 | -9.45100 | 1.05214 |
| μ [Debye] | 2.94813 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87513631 | Eh |
| Final Single Point Energy | -1094.9000614 | |
| CPCM Dielectric | -0.0332448 | Eh |
| Nuclear Repulsion | 2168.2492292 | Eh |
| Dispersion correction | -0.024925085 | Eh |
Report data
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