GENERAL INFO
| Title: | Tetramethrin_RR_CONF231_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/406855 |
| 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 | 1.425913 |
| O1 | C12 | 1.330692 |
| O2 | C12 | 1.209746 |
| O3 | C23 | 1.203268 |
| O4 | C24 | 1.203476 |
| N5 | C23 | 1.390941 |
| N5 | C14 | 1.419319 |
| N5 | C24 | 1.391012 |
| C6 | C7 | 1.498039 |
| C6 | C8 | 1.519207 |
| C6 | C9 | 1.509935 |
| C6 | C10 | 1.511004 |
| C7 | C8 | 1.523267 |
| C7 | H25 | 1.084367 |
| C7 | C11 | 1.474212 |
| C8 | C12 | 1.473661 |
| C8 | H26 | 1.084502 |
| C9 | H27 | 1.092104 |
| C9 | H29 | 1.092133 |
| C9 | H28 | 1.087367 |
| C10 | H30 | 1.091872 |
| C10 | H31 | 1.092064 |
| C10 | H32 | 1.089357 |
| C11 | C13 | 1.336823 |
| C11 | H33 | 1.085717 |
| C13 | C16 | 1.506251 |
| C13 | C15 | 1.497797 |
| C14 | H35 | 1.089683 |
| C14 | H34 | 1.089977 |
| C15 | H38 | 1.093592 |
| C15 | H36 | 1.090212 |
| C15 | H37 | 1.093681 |
| C16 | H39 | 1.091112 |
| C16 | H40 | 1.090201 |
| C16 | H41 | 1.092660 |
| C17 | C23 | 1.483024 |
| C17 | C19 | 1.482996 |
| C17 | C18 | 1.333987 |
| C18 | C20 | 1.483164 |
| C18 | C24 | 1.484192 |
| C19 | H42 | 1.094851 |
| C19 | H43 | 1.092696 |
| C19 | C21 | 1.529940 |
| C20 | H44 | 1.094784 |
| C20 | H45 | 1.092813 |
| C20 | C22 | 1.530183 |
| C21 | C22 | 1.528302 |
| C21 | H47 | 1.093804 |
| C21 | H46 | 1.090974 |
| C22 | H48 | 1.090917 |
| C22 | H49 | 1.093827 |
Solvation input
| CPCM Dielectric | -0.03148298Eh |
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 | -1094.87820492 | Eh |
| Nuclear Repulsion | 2102.63650025 | Eh |
| Electronic Energy | -3197.51470516 | Eh |
| One Electron Energy | -5666.86725170 | Eh |
| Two Electron Energy | 2469.35254654 | Eh |
| Potential Energy | -2184.91457497 | Eh |
| Kinetic Energy | 1090.03637005 | Eh |
| Virial Ratio | 2.00444190 | |
| Dispersion correction | -0.023029276 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.55500 | 13.99337 | 1.43837 |
| y | -17.45491 | 15.61582 | -1.83909 |
| z | -13.28446 | 11.73627 | -1.54819 |
| μ [Debye] | 7.12068 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87820492 | Eh |
| Final Single Point Energy | -1094.90123419 | |
| CPCM Dielectric | -0.03148298 | Eh |
| Nuclear Repulsion | 2102.63650025 | Eh |
| Dispersion correction | -0.023029276 | Eh |
Report data
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