GENERAL INFO
| Title: | Tetramethrin_RS_CONF141_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414697 |
| 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 | 1.420964 |
| O1 | C12 | 1.344415 |
| O2 | C12 | 1.205966 |
| O3 | C23 | 1.204465 |
| O4 | C24 | 1.203839 |
| N5 | C24 | 1.389368 |
| N5 | C14 | 1.425656 |
| N5 | C23 | 1.388499 |
| C6 | C7 | 1.497061 |
| C6 | C10 | 1.508532 |
| C6 | C9 | 1.510234 |
| C6 | C8 | 1.519956 |
| C7 | H25 | 1.084360 |
| C7 | C8 | 1.529766 |
| C7 | C11 | 1.474671 |
| C8 | H26 | 1.083582 |
| C8 | C12 | 1.471783 |
| C9 | H29 | 1.092070 |
| C9 | H28 | 1.092085 |
| C9 | H27 | 1.090877 |
| C10 | H31 | 1.085960 |
| C10 | H30 | 1.091828 |
| C10 | H32 | 1.091799 |
| C11 | C13 | 1.338330 |
| C11 | H33 | 1.082521 |
| C13 | C16 | 1.497585 |
| C13 | C15 | 1.500255 |
| C14 | H34 | 1.088337 |
| C14 | H35 | 1.087941 |
| C15 | H38 | 1.093572 |
| C15 | H37 | 1.090054 |
| C15 | H36 | 1.093414 |
| C16 | H40 | 1.092895 |
| C16 | H41 | 1.093323 |
| C16 | H39 | 1.088143 |
| C17 | C23 | 1.483682 |
| C17 | C19 | 1.482622 |
| C17 | C18 | 1.333556 |
| C18 | C24 | 1.485094 |
| C18 | C20 | 1.483016 |
| C19 | H43 | 1.094715 |
| C19 | C21 | 1.529886 |
| C19 | H42 | 1.092643 |
| C20 | H45 | 1.094656 |
| C20 | H44 | 1.092442 |
| C20 | C22 | 1.529539 |
| C21 | H46 | 1.093571 |
| C21 | H47 | 1.090872 |
| C21 | C22 | 1.527452 |
| C22 | H49 | 1.090835 |
| C22 | H48 | 1.093754 |
Solvation input
| CPCM Dielectric | -0.03080605Eh |
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 | -1094.87677806 | Eh |
| Nuclear Repulsion | 2065.47213251 | Eh |
| Electronic Energy | -3160.34891057 | Eh |
| One Electron Energy | -5593.51388894 | Eh |
| Two Electron Energy | 2433.16497837 | Eh |
| Potential Energy | -2184.92133974 | Eh |
| Kinetic Energy | 1090.04456168 | Eh |
| Virial Ratio | 2.00443304 | |
| Dispersion correction | -0.022330066 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 17.20743 | -18.56123 | -1.35380 |
| y | 15.92770 | -15.19699 | 0.73071 |
| z | 4.16774 | -2.90143 | 1.26631 |
| μ [Debye] | 5.06466 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87677806 | Eh |
| Final Single Point Energy | -1094.89910812 | |
| CPCM Dielectric | -0.03080605 | Eh |
| Nuclear Repulsion | 2065.47213251 | Eh |
| Dispersion correction | -0.022330066 | Eh |
Report data
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