GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF52_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430233 |
| 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 | 1.214774 |
| O2 | C21 | 1.429980 |
| O2 | C19 | 1.320118 |
| O3 | C19 | 1.207603 |
| N4 | C12 | 1.273870 |
| N4 | C6 | 1.459935 |
| N5 | C12 | 1.385294 |
| N5 | C8 | 1.361065 |
| N5 | H32 | 1.011377 |
| C6 | C8 | 1.524442 |
| C6 | C9 | 1.526714 |
| C6 | C7 | 1.548672 |
| C7 | C11 | 1.526175 |
| C7 | H22 | 1.094570 |
| C7 | C10 | 1.524754 |
| C9 | H23 | 1.088579 |
| C9 | H25 | 1.090331 |
| C9 | H24 | 1.089825 |
| C10 | H28 | 1.089132 |
| C10 | H26 | 1.089999 |
| C10 | H27 | 1.090500 |
| C11 | H30 | 1.090168 |
| C11 | H29 | 1.090458 |
| C11 | H31 | 1.092376 |
| C12 | C13 | 1.465510 |
| C13 | C15 | 1.392577 |
| C13 | C14 | 1.395747 |
| C14 | C16 | 1.389376 |
| C14 | C19 | 1.489347 |
| C15 | C18 | 1.383076 |
| C15 | H33 | 1.082565 |
| C16 | H34 | 1.083281 |
| C16 | C17 | 1.390782 |
| C17 | C20 | 1.497059 |
| C17 | C18 | 1.392822 |
| C18 | H35 | 1.082950 |
| C20 | H36 | 1.088461 |
| C20 | H37 | 1.091088 |
| C20 | H38 | 1.090416 |
| C21 | H39 | 1.089831 |
| C21 | H41 | 1.085446 |
| C21 | H40 | 1.089725 |
Solvation input
| CPCM Dielectric | -0.04436950Eh |
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 | -957.07828054 | Eh |
| Nuclear Repulsion | 1741.63509923 | Eh |
| Electronic Energy | -2698.71337977 | Eh |
| One Electron Energy | -4761.70814396 | Eh |
| Two Electron Energy | 2062.99476420 | Eh |
| Potential Energy | -1909.97220958 | Eh |
| Kinetic Energy | 952.89392904 | Eh |
| Virial Ratio | 2.00439120 | |
| Dispersion correction | -0.021159874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.33631 | 10.95199 | 1.61568 |
| y | -1.20926 | 0.32493 | -0.88433 |
| z | 4.63921 | -5.69371 | -1.05450 |
| μ [Debye] | 5.39462 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07828054 | Eh |
| Final Single Point Energy | -957.09944041 | |
| CPCM Dielectric | -0.0443695 | Eh |
| Nuclear Repulsion | 1741.63509923 | Eh |
| Dispersion correction | -0.021159874 | Eh |
Report data
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