GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF47_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430235 |
| 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 | 1.215268 |
| O2 | C21 | 1.430055 |
| O2 | C19 | 1.320646 |
| O3 | C19 | 1.207667 |
| N4 | C12 | 1.274028 |
| N4 | C6 | 1.457857 |
| N5 | C12 | 1.385252 |
| N5 | C8 | 1.360495 |
| N5 | H32 | 1.011432 |
| C6 | C7 | 1.547368 |
| C6 | C9 | 1.527457 |
| C6 | C8 | 1.524748 |
| C7 | H22 | 1.094631 |
| C7 | C10 | 1.524527 |
| C7 | C11 | 1.525835 |
| C9 | H24 | 1.088960 |
| C9 | H23 | 1.090663 |
| C9 | H25 | 1.090110 |
| C10 | H26 | 1.089566 |
| C10 | H28 | 1.091247 |
| C10 | H27 | 1.090428 |
| C11 | H31 | 1.092760 |
| C11 | H30 | 1.090206 |
| C11 | H29 | 1.090718 |
| C12 | C13 | 1.464517 |
| C13 | C15 | 1.391293 |
| C13 | C14 | 1.397199 |
| C14 | C16 | 1.387360 |
| C14 | C19 | 1.489937 |
| C15 | C18 | 1.384476 |
| C15 | H33 | 1.082583 |
| C16 | H34 | 1.083644 |
| C16 | C17 | 1.392602 |
| C17 | C20 | 1.496768 |
| C17 | C18 | 1.391502 |
| C18 | H35 | 1.082841 |
| C20 | H36 | 1.089369 |
| C20 | H38 | 1.089191 |
| C20 | H37 | 1.091828 |
| C21 | H39 | 1.085710 |
| C21 | H40 | 1.089872 |
| C21 | H41 | 1.089921 |
Solvation input
| CPCM Dielectric | -0.04489664Eh |
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 | -957.07828766 | Eh |
| Nuclear Repulsion | 1742.70382892 | Eh |
| Electronic Energy | -2699.78211658 | Eh |
| One Electron Energy | -4763.90395194 | Eh |
| Two Electron Energy | 2064.12183536 | Eh |
| Potential Energy | -1909.96904196 | Eh |
| Kinetic Energy | 952.89075430 | Eh |
| Virial Ratio | 2.00439456 | |
| Dispersion correction | -0.021150729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.85834 | 10.57990 | 1.72156 |
| y | 0.07563 | -0.95232 | -0.87670 |
| z | 4.65438 | -5.70684 | -1.05246 |
| μ [Debye] | 5.59197 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07828766 | Eh |
| Final Single Point Energy | -957.09943839 | |
| CPCM Dielectric | -0.04489664 | Eh |
| Nuclear Repulsion | 1742.70382892 | Eh |
| Dispersion correction | -0.021150729 | Eh |
Report data
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