GENERAL INFO
| Title: | Tetramethrin_RS_CONF107_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/464478 |
| 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 | C12 | 1.349017 |
| O1 | C14 | 1.418077 |
| O2 | C12 | 1.204426 |
| O3 | C23 | 1.204112 |
| O4 | C24 | 1.203899 |
| N5 | C23 | 1.390423 |
| N5 | C14 | 1.427824 |
| N5 | C24 | 1.390988 |
| C6 | C10 | 1.508783 |
| C6 | C9 | 1.511682 |
| C6 | C8 | 1.514389 |
| C6 | C7 | 1.488155 |
| C7 | C11 | 1.481623 |
| C7 | H25 | 1.087191 |
| C7 | C8 | 1.538684 |
| C8 | H26 | 1.083611 |
| C8 | C12 | 1.468723 |
| C9 | H28 | 1.091840 |
| C9 | H29 | 1.091882 |
| C9 | H27 | 1.091039 |
| C10 | H30 | 1.085953 |
| C10 | H31 | 1.091745 |
| C10 | H32 | 1.092047 |
| C11 | H33 | 1.085476 |
| C11 | C13 | 1.335416 |
| C13 | C16 | 1.502920 |
| C13 | C15 | 1.496286 |
| C14 | H35 | 1.087420 |
| C14 | H34 | 1.087980 |
| C15 | H38 | 1.090146 |
| C15 | H36 | 1.093544 |
| C15 | H37 | 1.093549 |
| C16 | H40 | 1.091396 |
| C16 | H39 | 1.093915 |
| C16 | H41 | 1.090756 |
| C17 | C23 | 1.484384 |
| C17 | C18 | 1.333618 |
| C17 | C19 | 1.483042 |
| C18 | C24 | 1.484210 |
| C18 | C20 | 1.483389 |
| C19 | H43 | 1.095234 |
| C19 | H42 | 1.092624 |
| C19 | C21 | 1.530083 |
| C20 | H44 | 1.092724 |
| C20 | H45 | 1.094819 |
| C20 | C22 | 1.530415 |
| C21 | C22 | 1.528494 |
| C21 | H47 | 1.090941 |
| C21 | H46 | 1.093742 |
| C22 | H49 | 1.090944 |
| C22 | H48 | 1.093725 |
Solvation input
| CPCM Dielectric | -0.03413817Eh |
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 | -1094.87554439 | Eh |
| Nuclear Repulsion | 2177.58239582 | Eh |
| Electronic Energy | -3272.45794021 | Eh |
| One Electron Energy | -5817.92251235 | Eh |
| Two Electron Energy | 2545.46457214 | Eh |
| Potential Energy | -2184.90893415 | Eh |
| Kinetic Energy | 1090.03338976 | Eh |
| Virial Ratio | 2.00444221 | |
| Dispersion correction | -0.026454252 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 7.61972 | -8.98652 | -1.36680 |
| y | 17.53496 | -16.79187 | 0.74310 |
| z | -7.82740 | 6.33990 | -1.48751 |
| μ [Debye] | 5.47107 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1094.87554439 | Eh |
| Final Single Point Energy | -1094.90199864 | |
| CPCM Dielectric | -0.03413817 | Eh |
| Nuclear Repulsion | 2177.58239582 | Eh |
| Dispersion correction | -0.026454252 | Eh |
Report data
This HTML file
