GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF31_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430239 |
| 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 | 1.214652 |
| O2 | C19 | 1.318448 |
| O2 | C21 | 1.431400 |
| O3 | C19 | 1.207204 |
| N4 | C12 | 1.274630 |
| N4 | C6 | 1.455662 |
| N5 | C12 | 1.386686 |
| N5 | H32 | 1.011169 |
| N5 | C8 | 1.360484 |
| C6 | C8 | 1.523756 |
| C6 | C9 | 1.530211 |
| C6 | C7 | 1.543433 |
| C7 | H22 | 1.095016 |
| C7 | C10 | 1.525300 |
| C7 | C11 | 1.523569 |
| C9 | H23 | 1.088210 |
| C9 | H25 | 1.090098 |
| C9 | H24 | 1.090763 |
| C10 | H27 | 1.089947 |
| C10 | H28 | 1.090674 |
| C10 | H26 | 1.091206 |
| C11 | H30 | 1.091262 |
| C11 | H31 | 1.090950 |
| C11 | H29 | 1.089818 |
| C12 | C13 | 1.464587 |
| C13 | C15 | 1.390496 |
| C13 | C14 | 1.397948 |
| C14 | C16 | 1.385316 |
| C14 | C19 | 1.492090 |
| C15 | C18 | 1.385695 |
| C15 | H33 | 1.082372 |
| C16 | H34 | 1.083956 |
| C16 | C17 | 1.394375 |
| C17 | C20 | 1.496800 |
| C17 | C18 | 1.389850 |
| C18 | H35 | 1.082528 |
| C20 | H38 | 1.089859 |
| C20 | H37 | 1.091602 |
| C20 | H36 | 1.088681 |
| C21 | H41 | 1.085696 |
| C21 | H40 | 1.090113 |
| C21 | H39 | 1.089543 |
Solvation input
| CPCM Dielectric | -0.04447356Eh |
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 | -957.07792939 | Eh |
| Nuclear Repulsion | 1748.70208305 | Eh |
| Electronic Energy | -2705.78001244 | Eh |
| One Electron Energy | -4776.37830391 | Eh |
| Two Electron Energy | 2070.59829147 | Eh |
| Potential Energy | -1909.97094670 | Eh |
| Kinetic Energy | 952.89301731 | Eh |
| Virial Ratio | 2.00439180 | |
| Dispersion correction | -0.021246383 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -3.03565 | 5.54519 | 2.50953 |
| y | 7.15031 | -8.02113 | -0.87082 |
| z | -7.28815 | 6.62936 | -0.65879 |
| μ [Debye] | 6.95641 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07792939 | Eh |
| Final Single Point Energy | -957.09917577 | |
| CPCM Dielectric | -0.04447356 | Eh |
| Nuclear Repulsion | 1748.70208305 | Eh |
| Dispersion correction | -0.021246383 | Eh |
Report data
This HTML file
