GENERAL INFO
| Title: | Tetramethrin_RS_CONF110_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414699 |
| 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 | 1.347893 |
| O1 | C14 | 1.418691 |
| O2 | C12 | 1.204491 |
| O3 | C23 | 1.203744 |
| O4 | C24 | 1.204229 |
| N5 | C24 | 1.390330 |
| N5 | C14 | 1.427382 |
| N5 | C23 | 1.390408 |
| C6 | C9 | 1.511722 |
| C6 | C8 | 1.514644 |
| C6 | C10 | 1.508887 |
| C6 | C7 | 1.488402 |
| C7 | C11 | 1.482340 |
| C7 | H25 | 1.086784 |
| C7 | C8 | 1.538310 |
| C8 | C12 | 1.468833 |
| C8 | H26 | 1.083586 |
| C9 | H29 | 1.091885 |
| C9 | H27 | 1.091903 |
| C9 | H28 | 1.090878 |
| C10 | H32 | 1.091889 |
| C10 | H31 | 1.091573 |
| C10 | H30 | 1.085806 |
| C11 | C13 | 1.335594 |
| C11 | H33 | 1.085503 |
| C13 | C16 | 1.501086 |
| C13 | C15 | 1.496698 |
| C14 | H34 | 1.087768 |
| C14 | H35 | 1.087415 |
| C15 | H38 | 1.093491 |
| C15 | H37 | 1.090139 |
| C15 | H36 | 1.093424 |
| C16 | H40 | 1.094010 |
| C16 | H41 | 1.090322 |
| C16 | H39 | 1.090994 |
| C17 | C23 | 1.483917 |
| C17 | C19 | 1.482808 |
| C17 | C18 | 1.333554 |
| C18 | C24 | 1.485119 |
| C18 | C20 | 1.483809 |
| C19 | H42 | 1.092744 |
| C19 | H43 | 1.094906 |
| C19 | C21 | 1.530304 |
| C20 | H45 | 1.095015 |
| C20 | H44 | 1.092584 |
| C20 | C22 | 1.530247 |
| C21 | C22 | 1.528510 |
| C21 | H46 | 1.093640 |
| C21 | H47 | 1.091045 |
| C22 | H49 | 1.090939 |
| C22 | H48 | 1.093753 |
Solvation input
| CPCM Dielectric | -0.03365229Eh |
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 | -1094.87584855 | Eh |
| Nuclear Repulsion | 2168.22952164 | Eh |
| Electronic Energy | -3263.10537019 | Eh |
| One Electron Energy | -5799.26573976 | Eh |
| Two Electron Energy | 2536.16036958 | Eh |
| Potential Energy | -2184.91467937 | Eh |
| Kinetic Energy | 1090.03883082 | Eh |
| Virial Ratio | 2.00443747 | |
| Dispersion correction | -0.025937721 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.41690 | -8.78856 | -1.37166 |
| y | 18.67412 | -17.22701 | 1.44711 |
| z | 4.55744 | -5.40160 | -0.84416 |
| μ [Debye] | 5.50355 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87584855 | Eh |
| Final Single Point Energy | -1094.90178627 | |
| CPCM Dielectric | -0.03365229 | Eh |
| Nuclear Repulsion | 2168.22952164 | Eh |
| Dispersion correction | -0.025937721 | Eh |
Report data
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