GENERAL INFO
| Title: | Tetramethrin_RS_CONF69_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/403679 |
| 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 | 1.327344 |
| O1 | C14 | 1.425615 |
| O2 | C12 | 1.211324 |
| O3 | C23 | 1.204102 |
| O4 | C24 | 1.203580 |
| N5 | C14 | 1.420281 |
| N5 | C23 | 1.390870 |
| N5 | C24 | 1.390848 |
| C6 | C8 | 1.522025 |
| C6 | C9 | 1.510929 |
| C6 | C10 | 1.508918 |
| C6 | C7 | 1.489561 |
| C7 | H25 | 1.087657 |
| C7 | C11 | 1.485605 |
| C7 | C8 | 1.527408 |
| C8 | H26 | 1.084008 |
| C8 | C12 | 1.471924 |
| C9 | H27 | 1.090835 |
| C9 | H29 | 1.091892 |
| C9 | H28 | 1.092152 |
| C10 | H31 | 1.086117 |
| C10 | H32 | 1.091698 |
| C10 | H30 | 1.092141 |
| C11 | C13 | 1.334312 |
| C11 | H33 | 1.086624 |
| C13 | C15 | 1.498262 |
| C13 | C16 | 1.496867 |
| C14 | H35 | 1.089624 |
| C14 | H34 | 1.089961 |
| C15 | H36 | 1.094042 |
| C15 | H38 | 1.090255 |
| C15 | H37 | 1.092372 |
| C16 | H40 | 1.093344 |
| C16 | H41 | 1.088712 |
| C16 | H39 | 1.094048 |
| C17 | C19 | 1.483443 |
| C17 | C18 | 1.334017 |
| C17 | C23 | 1.484416 |
| C18 | C20 | 1.482601 |
| C18 | C24 | 1.483019 |
| C19 | H42 | 1.092710 |
| C19 | H43 | 1.094830 |
| C19 | C21 | 1.530217 |
| C20 | H45 | 1.094911 |
| C20 | H44 | 1.092707 |
| C20 | C22 | 1.529675 |
| C21 | C22 | 1.528166 |
| C21 | H46 | 1.093829 |
| C21 | H47 | 1.090956 |
| C22 | H49 | 1.090997 |
| C22 | H48 | 1.093837 |
Solvation input
| CPCM Dielectric | -0.03041636Eh |
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 | -1094.87518382 | Eh |
| Nuclear Repulsion | 2202.09081652 | Eh |
| Electronic Energy | -3296.96600035 | Eh |
| One Electron Energy | -5866.11889633 | Eh |
| Two Electron Energy | 2569.15289598 | Eh |
| Potential Energy | -2184.91997499 | Eh |
| Kinetic Energy | 1090.04479117 | Eh |
| Virial Ratio | 2.00443137 | |
| Dispersion correction | -0.027308863 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.91768 | -4.59938 | -1.68169 |
| y | 16.63605 | -15.05113 | 1.58492 |
| z | 9.57197 | -8.23558 | 1.33639 |
| μ [Debye] | 6.78522 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87518382 | Eh |
| Final Single Point Energy | -1094.90249269 | |
| CPCM Dielectric | -0.03041636 | Eh |
| Nuclear Repulsion | 2202.09081652 | Eh |
| Dispersion correction | -0.027308863 | Eh |
Report data
This HTML file
