GENERAL INFO
| Title: | Tetramethrin_RS_CONF56_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403688 |
| 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 | 1.425594 |
| O1 | C12 | 1.339321 |
| O2 | C12 | 1.207617 |
| O3 | C23 | 1.203469 |
| O4 | C24 | 1.204061 |
| N5 | C14 | 1.420093 |
| N5 | C23 | 1.390596 |
| N5 | C24 | 1.390506 |
| C6 | C9 | 1.511367 |
| C6 | C8 | 1.516025 |
| C6 | C10 | 1.508899 |
| C6 | C7 | 1.488920 |
| C7 | C11 | 1.484592 |
| C7 | H25 | 1.087175 |
| C7 | C8 | 1.533054 |
| C8 | H26 | 1.083807 |
| C8 | C12 | 1.471008 |
| C9 | H27 | 1.092090 |
| C9 | H28 | 1.091945 |
| C9 | H29 | 1.091000 |
| C10 | H30 | 1.091725 |
| C10 | H32 | 1.085943 |
| C10 | H31 | 1.092167 |
| C11 | H33 | 1.086239 |
| C11 | C13 | 1.335433 |
| C13 | C16 | 1.497486 |
| C13 | C15 | 1.497569 |
| C14 | H34 | 1.089117 |
| C14 | H35 | 1.090157 |
| C15 | H36 | 1.093446 |
| C15 | H38 | 1.089988 |
| C15 | H37 | 1.093332 |
| C16 | H40 | 1.093359 |
| C16 | H41 | 1.088545 |
| C16 | H39 | 1.093418 |
| C17 | C23 | 1.484157 |
| C17 | C19 | 1.482786 |
| C17 | C18 | 1.333667 |
| C18 | C20 | 1.482705 |
| C18 | C24 | 1.482582 |
| C19 | C21 | 1.530302 |
| C19 | H42 | 1.094863 |
| C19 | H43 | 1.092742 |
| C20 | H45 | 1.092827 |
| C20 | H44 | 1.094927 |
| C20 | C22 | 1.529699 |
| C21 | C22 | 1.528092 |
| C21 | H46 | 1.090868 |
| C21 | H47 | 1.093867 |
| C22 | H49 | 1.093820 |
| C22 | H48 | 1.090903 |
Solvation input
| CPCM Dielectric | -0.03026436Eh |
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 | -1094.87721595 | Eh |
| Nuclear Repulsion | 2104.66756316 | Eh |
| Electronic Energy | -3199.54477911 | Eh |
| One Electron Energy | -5671.81861018 | Eh |
| Two Electron Energy | 2472.27383106 | Eh |
| Potential Energy | -2184.92237056 | Eh |
| Kinetic Energy | 1090.04515461 | Eh |
| Virial Ratio | 2.00443290 | |
| Dispersion correction | -0.023887322 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 10.68856 | -12.38010 | -1.69154 |
| y | 13.99809 | -12.86946 | 1.12863 |
| z | 0.23271 | -1.33259 | -1.09988 |
| μ [Debye] | 5.87638 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87721595 | Eh |
| Final Single Point Energy | -1094.90110328 | |
| CPCM Dielectric | -0.03026436 | Eh |
| Nuclear Repulsion | 2104.66756316 | Eh |
| Dispersion correction | -0.023887322 | Eh |
Report data
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