GENERAL INFO
| Title: | Tetramethrin_RR_CONF14_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/414956 |
| 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 | 1.420653 |
| O1 | C12 | 1.338125 |
| O2 | C12 | 1.205486 |
| O3 | C23 | 1.202864 |
| O4 | C24 | 1.204721 |
| N5 | C24 | 1.389294 |
| N5 | C23 | 1.392527 |
| N5 | C14 | 1.428700 |
| C6 | C7 | 1.506921 |
| C6 | C8 | 1.518152 |
| C6 | C9 | 1.509481 |
| C6 | C10 | 1.508596 |
| C7 | C8 | 1.505752 |
| C7 | H25 | 1.085227 |
| C7 | C11 | 1.476169 |
| C8 | C12 | 1.475955 |
| C8 | H26 | 1.085575 |
| C9 | H27 | 1.092693 |
| C9 | H29 | 1.091964 |
| C9 | H28 | 1.089460 |
| C10 | H31 | 1.089328 |
| C10 | H32 | 1.091948 |
| C10 | H30 | 1.092167 |
| C11 | C13 | 1.336822 |
| C11 | H33 | 1.086271 |
| C13 | C16 | 1.504079 |
| C13 | C15 | 1.498171 |
| C14 | H34 | 1.089940 |
| C14 | H35 | 1.087382 |
| C15 | H38 | 1.090246 |
| C15 | H37 | 1.093470 |
| C15 | H36 | 1.093787 |
| C16 | H41 | 1.089924 |
| C16 | H39 | 1.090264 |
| C16 | H40 | 1.092907 |
| C17 | C19 | 1.483186 |
| C17 | C23 | 1.485072 |
| C17 | C18 | 1.333325 |
| C18 | C24 | 1.483380 |
| C18 | C20 | 1.483177 |
| C19 | H42 | 1.094928 |
| C19 | H43 | 1.092652 |
| C19 | C21 | 1.530145 |
| C20 | H44 | 1.095039 |
| C20 | H45 | 1.092636 |
| C20 | C22 | 1.530090 |
| C21 | C22 | 1.528307 |
| C21 | H47 | 1.093850 |
| C21 | H46 | 1.090970 |
| C22 | H48 | 1.090944 |
| C22 | H49 | 1.093800 |
Solvation input
| CPCM Dielectric | -0.03291616Eh |
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 | -1094.87796879 | Eh |
| Nuclear Repulsion | 2136.51814261 | Eh |
| Electronic Energy | -3231.39611140 | Eh |
| One Electron Energy | -5735.50844173 | Eh |
| Two Electron Energy | 2504.11233033 | Eh |
| Potential Energy | -2184.91695369 | Eh |
| Kinetic Energy | 1090.03898490 | Eh |
| Virial Ratio | 2.00443928 | |
| Dispersion correction | -0.024781949 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -17.67759 | 18.05090 | 0.37331 |
| y | -18.18484 | 17.91851 | -0.26633 |
| z | -13.76047 | 12.24063 | -1.51984 |
| μ [Debye] | 4.03514 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87796879 | Eh |
| Final Single Point Energy | -1094.90275074 | |
| CPCM Dielectric | -0.03291616 | Eh |
| Nuclear Repulsion | 2136.51814261 | Eh |
| Dispersion correction | -0.024781949 | Eh |
Report data
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