GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430152 |
| 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 | 1.214161 |
| O2 | C21 | 1.430909 |
| O2 | C19 | 1.320171 |
| O3 | C19 | 1.207248 |
| N4 | C12 | 1.273676 |
| N4 | C6 | 1.454265 |
| N5 | C12 | 1.385055 |
| N5 | H32 | 1.011295 |
| N5 | C8 | 1.361115 |
| C6 | C8 | 1.524939 |
| C6 | C9 | 1.530328 |
| C6 | C7 | 1.542632 |
| C7 | H22 | 1.095057 |
| C7 | C11 | 1.523951 |
| C7 | C10 | 1.525472 |
| C9 | H24 | 1.088445 |
| C9 | H23 | 1.090181 |
| C9 | H25 | 1.090935 |
| C10 | H28 | 1.091018 |
| C10 | H27 | 1.091416 |
| C10 | H26 | 1.090720 |
| C11 | H31 | 1.090575 |
| C11 | H29 | 1.090886 |
| C11 | H30 | 1.089801 |
| C12 | C13 | 1.465215 |
| C13 | C15 | 1.391011 |
| C13 | C14 | 1.396050 |
| C14 | C19 | 1.491927 |
| C14 | C17 | 1.387672 |
| C15 | C16 | 1.390756 |
| C15 | H33 | 1.083840 |
| C16 | C18 | 1.392093 |
| C16 | C20 | 1.497303 |
| C17 | H34 | 1.082520 |
| C17 | C18 | 1.385670 |
| C18 | H35 | 1.083020 |
| C20 | H36 | 1.091589 |
| C20 | H37 | 1.088821 |
| C20 | H38 | 1.089731 |
| C21 | H40 | 1.085905 |
| C21 | H41 | 1.090294 |
| C21 | H39 | 1.089572 |
Solvation input
| CPCM Dielectric | -0.04460695Eh |
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 | -957.07724960 | Eh |
| Nuclear Repulsion | 1746.66022067 | Eh |
| Electronic Energy | -2703.73747028 | Eh |
| One Electron Energy | -4772.20347539 | Eh |
| Two Electron Energy | 2068.46600511 | Eh |
| Potential Energy | -1909.97378902 | Eh |
| Kinetic Energy | 952.89653942 | Eh |
| Virial Ratio | 2.00438737 | |
| Dispersion correction | -0.020833556 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.84529 | 8.96214 | 2.11685 |
| y | -4.14491 | 4.87587 | 0.73095 |
| z | -9.76778 | 8.45596 | -1.31183 |
| μ [Debye] | 6.59705 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0772496 | Eh |
| Final Single Point Energy | -957.09808316 | |
| CPCM Dielectric | -0.04460695 | Eh |
| Nuclear Repulsion | 1746.66022067 | Eh |
| Dispersion correction | -0.020833556 | Eh |
Report data
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