GENERAL INFO
| Title: | Tetramethrin_RS_CONF65_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/443790 |
| 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 | 1.348137 |
| O1 | C14 | 1.418993 |
| O2 | C12 | 1.204408 |
| O3 | C23 | 1.204050 |
| O4 | C24 | 1.203499 |
| N5 | C14 | 1.429171 |
| N5 | C24 | 1.392566 |
| N5 | C23 | 1.391999 |
| C6 | C10 | 1.508857 |
| C6 | C8 | 1.513678 |
| C6 | C9 | 1.511862 |
| C6 | C7 | 1.488831 |
| C7 | H25 | 1.087167 |
| C7 | C11 | 1.481743 |
| C7 | C8 | 1.540429 |
| C8 | C12 | 1.468332 |
| C8 | H26 | 1.083719 |
| C9 | H28 | 1.091004 |
| C9 | H27 | 1.091920 |
| C9 | H29 | 1.091872 |
| C10 | H30 | 1.091994 |
| C10 | H32 | 1.091601 |
| C10 | H31 | 1.085907 |
| C11 | C13 | 1.335663 |
| C11 | H33 | 1.085444 |
| C13 | C16 | 1.502156 |
| C13 | C15 | 1.496666 |
| C14 | H34 | 1.088154 |
| C14 | H35 | 1.087082 |
| C15 | H36 | 1.089966 |
| C15 | H37 | 1.093494 |
| C15 | H38 | 1.093590 |
| C16 | H40 | 1.093816 |
| C16 | H41 | 1.091368 |
| C16 | H39 | 1.090495 |
| C17 | C19 | 1.483020 |
| C17 | C23 | 1.482031 |
| C17 | C18 | 1.333106 |
| C18 | C24 | 1.484679 |
| C18 | C20 | 1.482906 |
| C19 | H42 | 1.095069 |
| C19 | C21 | 1.529875 |
| C19 | H43 | 1.092663 |
| C20 | H45 | 1.093104 |
| C20 | C22 | 1.529341 |
| C20 | H44 | 1.094936 |
| C21 | C22 | 1.527774 |
| C21 | H46 | 1.090961 |
| C21 | H47 | 1.093852 |
| C22 | H49 | 1.094284 |
| C22 | H48 | 1.090872 |
Solvation input
| CPCM Dielectric | -0.03523687Eh |
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 | -1094.87416034 | Eh |
| Nuclear Repulsion | 2221.48007537 | Eh |
| Electronic Energy | -3316.35423570 | Eh |
| One Electron Energy | -5905.42559026 | Eh |
| Two Electron Energy | 2589.07135456 | Eh |
| Potential Energy | -2184.91607450 | Eh |
| Kinetic Energy | 1090.04191417 | Eh |
| Virial Ratio | 2.00443308 | |
| Dispersion correction | -0.028654252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 6.05570 | -7.20090 | -1.14520 |
| y | 19.80181 | -18.19705 | 1.60476 |
| z | 5.24868 | -5.99763 | -0.74895 |
| μ [Debye] | 5.36052 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87416034 | Eh |
| Final Single Point Energy | -1094.90281459 | |
| CPCM Dielectric | -0.03523687 | Eh |
| Nuclear Repulsion | 2221.48007537 | Eh |
| Dispersion correction | -0.028654252 | Eh |
Report data
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