GENERAL INFO
| Title: | Tetramethrin_RR_CONF63_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444050 |
| 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 | 1.420019 |
| O1 | C12 | 1.344393 |
| O2 | C12 | 1.206136 |
| O3 | C23 | 1.204810 |
| O4 | C24 | 1.203572 |
| N5 | C23 | 1.388711 |
| N5 | C14 | 1.426607 |
| N5 | C24 | 1.390349 |
| C6 | C7 | 1.488184 |
| C6 | C8 | 1.523696 |
| C6 | C10 | 1.509802 |
| C6 | C9 | 1.508411 |
| C7 | H25 | 1.087807 |
| C7 | C8 | 1.518907 |
| C7 | C11 | 1.486294 |
| C8 | C12 | 1.470537 |
| C8 | H26 | 1.083970 |
| C9 | H29 | 1.087546 |
| C9 | H27 | 1.091956 |
| C9 | H28 | 1.091862 |
| C10 | H32 | 1.091684 |
| C10 | H30 | 1.092170 |
| C10 | H31 | 1.090296 |
| C11 | H33 | 1.086661 |
| C11 | C13 | 1.335640 |
| C13 | C16 | 1.497992 |
| C13 | C15 | 1.497952 |
| C14 | H35 | 1.087834 |
| C14 | H34 | 1.087920 |
| C15 | H36 | 1.090109 |
| C15 | H37 | 1.093181 |
| C15 | H38 | 1.093407 |
| C16 | H40 | 1.088004 |
| C16 | H39 | 1.092800 |
| C16 | H41 | 1.093862 |
| C17 | C23 | 1.484076 |
| C17 | C18 | 1.333614 |
| C17 | C19 | 1.483193 |
| C18 | C24 | 1.484062 |
| C18 | C20 | 1.482963 |
| C19 | H43 | 1.094728 |
| C19 | H42 | 1.092696 |
| C19 | C21 | 1.529849 |
| C20 | C22 | 1.529623 |
| C20 | H45 | 1.094693 |
| C20 | H44 | 1.092633 |
| C21 | H47 | 1.090820 |
| C21 | H46 | 1.093712 |
| C21 | C22 | 1.527909 |
| C22 | H48 | 1.093778 |
| C22 | H49 | 1.090842 |
Solvation input
| CPCM Dielectric | -0.03058544Eh |
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 | -1094.87849849 | Eh |
| Nuclear Repulsion | 2112.83915140 | Eh |
| Electronic Energy | -3207.71764989 | Eh |
| One Electron Energy | -5688.04319096 | Eh |
| Two Electron Energy | 2480.32554107 | Eh |
| Potential Energy | -2184.92384214 | Eh |
| Kinetic Energy | 1090.04534365 | Eh |
| Virial Ratio | 2.00443390 | |
| Dispersion correction | -0.023951294 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.87144 | 15.87786 | 1.00643 |
| y | -17.15628 | 15.34621 | -1.81007 |
| z | -3.72168 | 4.23125 | 0.50957 |
| μ [Debye] | 5.42119 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87849849 | Eh |
| Final Single Point Energy | -1094.90244978 | |
| CPCM Dielectric | -0.03058544 | Eh |
| Nuclear Repulsion | 2112.8391514 | Eh |
| Dispersion correction | -0.023951294 | Eh |
Report data
This HTML file
