GENERAL INFO
| Title: | Tetramethrin_RR_CONF79_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/444040 |
| 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 | 1.340545 |
| O1 | C14 | 1.419460 |
| O2 | C12 | 1.206193 |
| O3 | C23 | 1.202691 |
| O4 | C24 | 1.204391 |
| N5 | C24 | 1.388879 |
| N5 | C14 | 1.427775 |
| N5 | C23 | 1.391460 |
| C6 | C7 | 1.497680 |
| C6 | C9 | 1.508138 |
| C6 | C10 | 1.509087 |
| C6 | C8 | 1.520707 |
| C7 | C8 | 1.514950 |
| C7 | H25 | 1.085639 |
| C7 | C11 | 1.481108 |
| C8 | C12 | 1.472294 |
| C8 | H26 | 1.084521 |
| C9 | H28 | 1.091724 |
| C9 | H29 | 1.087280 |
| C9 | H27 | 1.091572 |
| C10 | H30 | 1.092030 |
| C10 | H32 | 1.091598 |
| C10 | H31 | 1.089409 |
| C11 | H33 | 1.086080 |
| C11 | C13 | 1.335723 |
| C13 | C16 | 1.497534 |
| C13 | C15 | 1.498646 |
| C14 | H35 | 1.089891 |
| C14 | H34 | 1.087273 |
| C15 | H38 | 1.092989 |
| C15 | H36 | 1.089559 |
| C15 | H37 | 1.092707 |
| C16 | H39 | 1.088461 |
| C16 | H41 | 1.092963 |
| C16 | H40 | 1.093076 |
| C17 | C23 | 1.484570 |
| C17 | C19 | 1.482682 |
| C17 | C18 | 1.332813 |
| C18 | C20 | 1.482585 |
| C18 | C24 | 1.483765 |
| C19 | H42 | 1.092218 |
| C19 | C21 | 1.529033 |
| C19 | H43 | 1.094633 |
| C20 | H44 | 1.092203 |
| C20 | H45 | 1.094455 |
| C20 | C22 | 1.529862 |
| C21 | C22 | 1.527577 |
| C21 | H46 | 1.093401 |
| C21 | H47 | 1.090929 |
| C22 | H48 | 1.093283 |
| C22 | H49 | 1.090436 |
Solvation input
| CPCM Dielectric | -0.03251845Eh |
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 | -1094.87933853 | Eh |
| Nuclear Repulsion | 2097.83433795 | Eh |
| Electronic Energy | -3192.71367648 | Eh |
| One Electron Energy | -5658.35550879 | Eh |
| Two Electron Energy | 2465.64183231 | Eh |
| Potential Energy | -2184.94604673 | Eh |
| Kinetic Energy | 1090.06670820 | Eh |
| Virial Ratio | 2.00441499 | |
| Dispersion correction | -0.022869396 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -21.02477 | 21.24569 | 0.22091 |
| y | -17.51229 | 16.29907 | -1.21321 |
| z | -9.39405 | 9.48239 | 0.08834 |
| μ [Debye] | 3.14248 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87933853 | Eh |
| Final Single Point Energy | -1094.90220792 | |
| CPCM Dielectric | -0.03251845 | Eh |
| Nuclear Repulsion | 2097.83433795 | Eh |
| Dispersion correction | -0.022869396 | Eh |
Report data
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