GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF31_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430256 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C16H20N2O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C8 | 1.211117 |
| O2 | C19 | 1.318488 |
| O2 | C21 | 1.430077 |
| O3 | C19 | 1.204685 |
| N4 | C12 | 1.272934 |
| N4 | C6 | 1.455851 |
| N5 | C12 | 1.385997 |
| N5 | H32 | 1.010725 |
| N5 | C8 | 1.363483 |
| C6 | C8 | 1.526304 |
| C6 | C9 | 1.530891 |
| C6 | C7 | 1.543218 |
| C7 | H22 | 1.095313 |
| C7 | C10 | 1.525142 |
| C7 | C11 | 1.523696 |
| C9 | H23 | 1.088536 |
| C9 | H25 | 1.090465 |
| C9 | H24 | 1.090996 |
| C10 | H27 | 1.090181 |
| C10 | H28 | 1.091115 |
| C10 | H26 | 1.091562 |
| C11 | H30 | 1.091175 |
| C11 | H31 | 1.091037 |
| C11 | H29 | 1.089915 |
| C12 | C13 | 1.465575 |
| C13 | C15 | 1.390367 |
| C13 | C14 | 1.397681 |
| C14 | C16 | 1.385305 |
| C14 | C19 | 1.493447 |
| C15 | C18 | 1.385803 |
| C15 | H33 | 1.082695 |
| C16 | H34 | 1.084227 |
| C16 | C17 | 1.394414 |
| C17 | C20 | 1.497112 |
| C17 | C18 | 1.389797 |
| C18 | H35 | 1.082849 |
| C20 | H38 | 1.090359 |
| C20 | H37 | 1.092040 |
| C20 | H36 | 1.089078 |
| C21 | H41 | 1.086224 |
| C21 | H40 | 1.090004 |
| C21 | H39 | 1.090189 |
Solvation input
| CPCM Dielectric | -0.03643595Eh |
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 | -957.08248839 | Eh |
| Nuclear Repulsion | 1748.52255400 | Eh |
| Electronic Energy | -2705.60504239 | Eh |
| One Electron Energy | -4775.89179612 | Eh |
| Two Electron Energy | 2070.28675373 | Eh |
| Potential Energy | -1909.97829960 | Eh |
| Kinetic Energy | 952.89581121 | Eh |
| Virial Ratio | 2.00439364 | |
| Dispersion correction | -0.021227789 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.95997 | 5.31049 | 2.35052 |
| y | 7.19262 | -8.01534 | -0.82272 |
| z | -7.38164 | 6.75523 | -0.62641 |
| μ [Debye] | 6.52713 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08248839 | Eh |
| Final Single Point Energy | -957.10371618 | |
| CPCM Dielectric | -0.03643595 | Eh |
| Nuclear Repulsion | 1748.522554 | Eh |
| Dispersion correction | -0.021227789 | Eh |
Report data
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