GENERAL INFO
| Title: | Tetramethrin_RR_CONF235_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444068 |
| 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 | 1.427308 |
| O1 | C12 | 1.330235 |
| O2 | C12 | 1.208510 |
| O3 | C23 | 1.203514 |
| O4 | C24 | 1.203445 |
| N5 | C14 | 1.418654 |
| N5 | C24 | 1.391140 |
| N5 | C23 | 1.390374 |
| C6 | C7 | 1.504484 |
| C6 | C10 | 1.507852 |
| C6 | C8 | 1.518389 |
| C6 | C9 | 1.508567 |
| C7 | C8 | 1.504791 |
| C7 | H25 | 1.085478 |
| C7 | C11 | 1.483592 |
| C8 | H26 | 1.085848 |
| C8 | C12 | 1.477843 |
| C9 | H29 | 1.092216 |
| C9 | H27 | 1.089625 |
| C9 | H28 | 1.092006 |
| C10 | H32 | 1.091893 |
| C10 | H31 | 1.089709 |
| C10 | H30 | 1.092343 |
| C11 | H33 | 1.086214 |
| C11 | C13 | 1.335839 |
| C13 | C16 | 1.497265 |
| C13 | C15 | 1.498592 |
| C14 | H34 | 1.089007 |
| C14 | H35 | 1.089826 |
| C15 | H37 | 1.089675 |
| C15 | H36 | 1.093045 |
| C15 | H38 | 1.093016 |
| C16 | H40 | 1.088625 |
| C16 | H41 | 1.092877 |
| C16 | H39 | 1.093058 |
| C17 | C23 | 1.484381 |
| C17 | C19 | 1.482952 |
| C17 | C18 | 1.333903 |
| C18 | C20 | 1.482560 |
| C18 | C24 | 1.482399 |
| C19 | C21 | 1.529972 |
| C19 | H42 | 1.092580 |
| C19 | H43 | 1.094822 |
| C20 | H44 | 1.092603 |
| C20 | H45 | 1.094772 |
| C20 | C22 | 1.529518 |
| C21 | C22 | 1.527729 |
| C21 | H47 | 1.090830 |
| C21 | H46 | 1.093719 |
| C22 | H48 | 1.093705 |
| C22 | H49 | 1.090803 |
Solvation input
| CPCM Dielectric | -0.03141418Eh |
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 | -1094.87840448 | Eh |
| Nuclear Repulsion | 2085.24451413 | Eh |
| Electronic Energy | -3180.12291860 | Eh |
| One Electron Energy | -5632.20140199 | Eh |
| Two Electron Energy | 2452.07848338 | Eh |
| Potential Energy | -2184.93171272 | Eh |
| Kinetic Energy | 1090.05330824 | Eh |
| Virial Ratio | 2.00442648 | |
| Dispersion correction | -0.022910102 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.75910 | 16.99913 | 1.24003 |
| y | -17.48187 | 15.67666 | -1.80521 |
| z | -14.40532 | 12.91327 | -1.49204 |
| μ [Debye] | 6.73584 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87840448 | Eh |
| Final Single Point Energy | -1094.90131458 | |
| CPCM Dielectric | -0.03141418 | Eh |
| Nuclear Repulsion | 2085.24451413 | Eh |
| Dispersion correction | -0.022910102 | Eh |
Report data
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