GENERAL INFO
| Title: | Tetramethrin_RR_CONF182_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406872 |
| 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 | 1.427697 |
| O1 | C12 | 1.335112 |
| O2 | C12 | 1.208793 |
| O3 | C23 | 1.203416 |
| O4 | C24 | 1.203435 |
| N5 | C14 | 1.419223 |
| N5 | C23 | 1.391085 |
| N5 | C24 | 1.390952 |
| C6 | C9 | 1.509008 |
| C6 | C10 | 1.509977 |
| C6 | C8 | 1.520057 |
| C6 | C7 | 1.497028 |
| C7 | C8 | 1.519764 |
| C7 | H25 | 1.084682 |
| C7 | C11 | 1.475620 |
| C8 | H26 | 1.084470 |
| C8 | C12 | 1.472924 |
| C9 | H29 | 1.092123 |
| C9 | H28 | 1.092020 |
| C9 | H27 | 1.087444 |
| C10 | H32 | 1.092087 |
| C10 | H31 | 1.091769 |
| C10 | H30 | 1.089310 |
| C11 | C13 | 1.337111 |
| C11 | H33 | 1.086281 |
| C13 | C15 | 1.499514 |
| C13 | C16 | 1.498462 |
| C14 | H35 | 1.089577 |
| C14 | H34 | 1.089994 |
| C15 | H37 | 1.093622 |
| C15 | H36 | 1.093389 |
| C15 | H38 | 1.090093 |
| C16 | H41 | 1.093024 |
| C16 | H40 | 1.093614 |
| C16 | H39 | 1.088234 |
| C17 | C19 | 1.482862 |
| C17 | C23 | 1.482899 |
| C17 | C18 | 1.333828 |
| C18 | C20 | 1.483183 |
| C18 | C24 | 1.484397 |
| C19 | H43 | 1.092680 |
| C19 | H42 | 1.094860 |
| C19 | C21 | 1.529852 |
| C20 | H44 | 1.094902 |
| C20 | C22 | 1.529989 |
| C20 | H45 | 1.092716 |
| C21 | H47 | 1.093897 |
| C21 | C22 | 1.528299 |
| C21 | H46 | 1.090885 |
| C22 | H48 | 1.090913 |
| C22 | H49 | 1.093809 |
Solvation input
| CPCM Dielectric | -0.03050844Eh |
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 | -1094.88187360 | Eh |
| Nuclear Repulsion | 2027.52525296 | Eh |
| Electronic Energy | -3122.40712656 | Eh |
| One Electron Energy | -5517.12011988 | Eh |
| Two Electron Energy | 2394.71299332 | Eh |
| Potential Energy | -2184.91752743 | Eh |
| Kinetic Energy | 1090.03565382 | Eh |
| Virial Ratio | 2.00444593 | |
| Dispersion correction | -0.021419851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.14728 | 22.38757 | 1.24028 |
| y | -13.76127 | 12.27738 | -1.48388 |
| z | 1.02796 | -0.37797 | 0.64999 |
| μ [Debye] | 5.18596 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.8818736 | Eh |
| Final Single Point Energy | -1094.90329346 | |
| CPCM Dielectric | -0.03050844 | Eh |
| Nuclear Repulsion | 2027.52525296 | Eh |
| Dispersion correction | -0.021419851 | Eh |
Report data
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