GENERAL INFO
| Title: | Tetramethrin_RR_CONF93_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444031 |
| 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 | 1.341047 |
| O1 | C14 | 1.419772 |
| O2 | C12 | 1.206647 |
| O3 | C23 | 1.202805 |
| O4 | C24 | 1.204488 |
| N5 | C24 | 1.389161 |
| N5 | C14 | 1.428399 |
| N5 | C23 | 1.391904 |
| C6 | C7 | 1.494716 |
| C6 | C9 | 1.509272 |
| C6 | C10 | 1.510954 |
| C6 | C8 | 1.518723 |
| C7 | C8 | 1.527238 |
| C7 | H25 | 1.084584 |
| C7 | C11 | 1.473465 |
| C8 | C12 | 1.471160 |
| C8 | H26 | 1.084141 |
| C9 | H28 | 1.092087 |
| C9 | H29 | 1.087257 |
| C9 | H27 | 1.092089 |
| C10 | H32 | 1.092014 |
| C10 | H31 | 1.091792 |
| C10 | H30 | 1.089304 |
| C11 | C13 | 1.337844 |
| C11 | H33 | 1.085880 |
| C13 | C15 | 1.499422 |
| C13 | C16 | 1.498231 |
| C14 | H35 | 1.089825 |
| C14 | H34 | 1.087689 |
| C15 | H38 | 1.093551 |
| C15 | H36 | 1.090180 |
| C15 | H37 | 1.093462 |
| C16 | H39 | 1.093179 |
| C16 | H40 | 1.088103 |
| C16 | H41 | 1.093411 |
| C17 | C23 | 1.485129 |
| C17 | C19 | 1.483272 |
| C17 | C18 | 1.333371 |
| C18 | C20 | 1.483372 |
| C18 | C24 | 1.483808 |
| C19 | C21 | 1.530208 |
| C19 | H42 | 1.095038 |
| C19 | H43 | 1.092940 |
| C20 | C22 | 1.530155 |
| C20 | H44 | 1.094862 |
| C20 | H45 | 1.092923 |
| C21 | C22 | 1.528473 |
| C21 | H47 | 1.094001 |
| C21 | H46 | 1.091003 |
| C22 | H48 | 1.090983 |
| C22 | H49 | 1.094143 |
Solvation input
| CPCM Dielectric | -0.03309925Eh |
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 | -1094.87986840 | Eh |
| Nuclear Repulsion | 2115.53088563 | Eh |
| Electronic Energy | -3210.41075403 | Eh |
| One Electron Energy | -5693.68455954 | Eh |
| Two Electron Energy | 2483.27380551 | Eh |
| Potential Energy | -2184.91148118 | Eh |
| Kinetic Energy | 1090.03161278 | Eh |
| Virial Ratio | 2.00444781 | |
| Dispersion correction | -0.022699553 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.65384 | 17.97623 | 0.32240 |
| y | -18.18967 | 16.81974 | -1.36994 |
| z | -8.89870 | 9.03841 | 0.13971 |
| μ [Debye] | 3.59481 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8798684 | Eh |
| Final Single Point Energy | -1094.90256795 | |
| CPCM Dielectric | -0.03309925 | Eh |
| Nuclear Repulsion | 2115.53088563 | Eh |
| Dispersion correction | -0.022699553 | Eh |
Report data
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