GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF36_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430158 |
| 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 | 1.214860 |
| O2 | C21 | 1.431646 |
| O2 | C19 | 1.320315 |
| O3 | C19 | 1.207912 |
| N4 | C12 | 1.273454 |
| N4 | C6 | 1.459045 |
| N5 | C12 | 1.383867 |
| N5 | H32 | 1.011402 |
| N5 | C8 | 1.361292 |
| C6 | C7 | 1.547118 |
| C6 | C9 | 1.527172 |
| C6 | C8 | 1.524483 |
| C7 | C11 | 1.525615 |
| C7 | C10 | 1.524258 |
| C7 | H22 | 1.094544 |
| C9 | H24 | 1.090233 |
| C9 | H23 | 1.088741 |
| C9 | H25 | 1.090374 |
| C10 | H27 | 1.091046 |
| C10 | H28 | 1.089527 |
| C10 | H26 | 1.090184 |
| C11 | H31 | 1.090390 |
| C11 | H29 | 1.092392 |
| C11 | H30 | 1.090623 |
| C12 | C13 | 1.467586 |
| C13 | C15 | 1.390380 |
| C13 | C14 | 1.395209 |
| C14 | C17 | 1.389448 |
| C14 | C19 | 1.488684 |
| C15 | H33 | 1.083659 |
| C15 | C16 | 1.390966 |
| C16 | C18 | 1.392828 |
| C16 | C20 | 1.497059 |
| C17 | H34 | 1.082196 |
| C17 | C18 | 1.384757 |
| C18 | H35 | 1.083039 |
| C20 | H38 | 1.088633 |
| C20 | H36 | 1.091396 |
| C20 | H37 | 1.090066 |
| C21 | H40 | 1.089737 |
| C21 | H39 | 1.085652 |
| C21 | H41 | 1.089418 |
Solvation input
| CPCM Dielectric | -0.04344657Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07772705 | Eh |
| Nuclear Repulsion | 1735.44394964 | Eh |
| Electronic Energy | -2692.52167670 | Eh |
| One Electron Energy | -4749.86457371 | Eh |
| Two Electron Energy | 2057.34289701 | Eh |
| Potential Energy | -1909.97261149 | Eh |
| Kinetic Energy | 952.89488444 | Eh |
| Virial Ratio | 2.00438962 | |
| Dispersion correction | -0.020590328 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.76276 | 12.10489 | 2.34212 |
| y | 1.67163 | -0.65920 | 1.01243 |
| z | -8.62854 | 7.54093 | -1.08761 |
| μ [Debye] | 7.05020 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07772705 | Eh |
| Final Single Point Energy | -957.09831738 | |
| CPCM Dielectric | -0.04344657 | Eh |
| Nuclear Repulsion | 1735.44394964 | Eh |
| Dispersion correction | -0.020590328 | Eh |
Report data
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