GENERAL INFO
| Title: | Tetramethrin_RR_CONF89_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444033 |
| 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 | 1.339937 |
| O1 | C14 | 1.419063 |
| O2 | C12 | 1.206354 |
| O3 | C23 | 1.204526 |
| O4 | C24 | 1.203043 |
| N5 | C23 | 1.388767 |
| N5 | C14 | 1.427816 |
| N5 | C24 | 1.391148 |
| C6 | C7 | 1.498253 |
| C6 | C9 | 1.508657 |
| C6 | C8 | 1.519998 |
| C6 | C10 | 1.509203 |
| C7 | C8 | 1.514801 |
| C7 | C11 | 1.479547 |
| C7 | H25 | 1.085820 |
| C8 | C12 | 1.472224 |
| C8 | H26 | 1.084791 |
| C9 | H28 | 1.092302 |
| C9 | H29 | 1.087659 |
| C9 | H27 | 1.092135 |
| C10 | H31 | 1.092270 |
| C10 | H32 | 1.089654 |
| C10 | H30 | 1.091861 |
| C11 | H33 | 1.086249 |
| C11 | C13 | 1.336305 |
| C13 | C16 | 1.497538 |
| C13 | C15 | 1.499091 |
| C14 | H34 | 1.087813 |
| C14 | H35 | 1.090161 |
| C15 | H36 | 1.089663 |
| C15 | H37 | 1.092982 |
| C15 | H38 | 1.093259 |
| C16 | H41 | 1.088490 |
| C16 | H40 | 1.093285 |
| C16 | H39 | 1.093031 |
| C17 | C18 | 1.333172 |
| C17 | C19 | 1.483499 |
| C17 | C23 | 1.484372 |
| C18 | C24 | 1.484373 |
| C18 | C20 | 1.482648 |
| C19 | H42 | 1.092437 |
| C19 | H43 | 1.094747 |
| C19 | C21 | 1.529865 |
| C20 | C22 | 1.529638 |
| C20 | H44 | 1.092479 |
| C20 | H45 | 1.094911 |
| C21 | H46 | 1.093768 |
| C21 | C22 | 1.528032 |
| C21 | H47 | 1.090875 |
| C22 | H49 | 1.091074 |
| C22 | H48 | 1.093652 |
Solvation input
| CPCM Dielectric | -0.03293942Eh |
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 | -1094.87990971 | Eh |
| Nuclear Repulsion | 2090.39122648 | Eh |
| Electronic Energy | -3185.27113618 | Eh |
| One Electron Energy | -5643.46246816 | Eh |
| Two Electron Energy | 2458.19133198 | Eh |
| Potential Energy | -2184.92674699 | Eh |
| Kinetic Energy | 1090.04683729 | Eh |
| Virial Ratio | 2.00443382 | |
| Dispersion correction | -0.022651363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -20.81749 | 21.14580 | 0.32831 |
| y | -18.03001 | 16.93871 | -1.09130 |
| z | -5.76461 | 6.04125 | 0.27664 |
| μ [Debye] | 2.98080 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87990971 | Eh |
| Final Single Point Energy | -1094.90256107 | |
| CPCM Dielectric | -0.03293942 | Eh |
| Nuclear Repulsion | 2090.39122648 | Eh |
| Dispersion correction | -0.022651363 | Eh |
Report data
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