GENERAL INFO
| Title: | Tetramethrin_RR_CONF57_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464274 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Alcamí, Manuel |
| Formula: | C19H25NO4 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.420108 |
| O1 | C12 | 1.343966 |
| O2 | C12 | 1.205995 |
| O3 | C23 | 1.204413 |
| O4 | C24 | 1.203484 |
| N5 | C14 | 1.426657 |
| N5 | C23 | 1.388698 |
| N5 | C24 | 1.390540 |
| C6 | C8 | 1.523893 |
| C6 | C10 | 1.509563 |
| C6 | C9 | 1.508294 |
| C6 | C7 | 1.489124 |
| C7 | C11 | 1.485930 |
| C7 | H25 | 1.088079 |
| C7 | C8 | 1.516585 |
| C8 | C12 | 1.470842 |
| C8 | H26 | 1.084040 |
| C9 | H27 | 1.087647 |
| C9 | H28 | 1.092177 |
| C9 | H29 | 1.092012 |
| C10 | H31 | 1.092057 |
| C10 | H30 | 1.091568 |
| C10 | H32 | 1.090156 |
| C11 | H33 | 1.086984 |
| C11 | C13 | 1.335291 |
| C13 | C16 | 1.498379 |
| C13 | C15 | 1.498170 |
| C14 | H34 | 1.087741 |
| C14 | H35 | 1.087797 |
| C15 | H38 | 1.089959 |
| C15 | H36 | 1.093090 |
| C15 | H37 | 1.093389 |
| C16 | H39 | 1.092491 |
| C16 | H40 | 1.088192 |
| C16 | H41 | 1.093801 |
| C17 | C23 | 1.483090 |
| C17 | C18 | 1.333654 |
| C17 | C19 | 1.482857 |
| C18 | C24 | 1.484335 |
| C18 | C20 | 1.482880 |
| C19 | C21 | 1.529325 |
| C19 | H43 | 1.092636 |
| C19 | H42 | 1.094974 |
| C20 | H44 | 1.094619 |
| C20 | C22 | 1.530155 |
| C20 | H45 | 1.092549 |
| C21 | H47 | 1.093841 |
| C21 | H46 | 1.090908 |
| C21 | C22 | 1.528016 |
| C22 | H48 | 1.090879 |
| C22 | H49 | 1.093838 |
Solvation input
| CPCM Dielectric | -0.03112612Eh |
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 | -1094.87834137 | Eh |
| Nuclear Repulsion | 2117.02702049 | Eh |
| Electronic Energy | -3211.90536186 | Eh |
| One Electron Energy | -5696.38190549 | Eh |
| Two Electron Energy | 2484.47654363 | Eh |
| Potential Energy | -2184.93159714 | Eh |
| Kinetic Energy | 1090.05325577 | Eh |
| Virial Ratio | 2.00442647 | |
| Dispersion correction | -0.024038090 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.99675 | 15.94258 | 0.94583 |
| y | -17.39231 | 15.55323 | -1.83908 |
| z | -4.07726 | 4.57581 | 0.49855 |
| μ [Debye] | 5.40713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87834137 | Eh |
| Final Single Point Energy | -1094.90237946 | |
| CPCM Dielectric | -0.03112612 | Eh |
| Nuclear Repulsion | 2117.02702049 | Eh |
| Dispersion correction | -0.024038090 | Eh |
Report data
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