GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF91_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430146 |
| 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 | 1.214669 |
| O2 | C21 | 1.429806 |
| O2 | C19 | 1.320452 |
| O3 | C19 | 1.209264 |
| N4 | C12 | 1.272392 |
| N4 | C6 | 1.457961 |
| N5 | C12 | 1.384530 |
| N5 | H32 | 1.011056 |
| N5 | C8 | 1.360055 |
| C6 | C8 | 1.523940 |
| C6 | C9 | 1.527017 |
| C6 | C7 | 1.544553 |
| C7 | C11 | 1.523406 |
| C7 | C10 | 1.525612 |
| C7 | H22 | 1.095148 |
| C9 | H23 | 1.090833 |
| C9 | H25 | 1.088307 |
| C9 | H24 | 1.090193 |
| C10 | H26 | 1.091127 |
| C10 | H28 | 1.091401 |
| C10 | H27 | 1.090653 |
| C11 | H31 | 1.090831 |
| C11 | H30 | 1.090442 |
| C11 | H29 | 1.089616 |
| C12 | C13 | 1.475328 |
| C13 | C15 | 1.388724 |
| C13 | C14 | 1.396337 |
| C14 | C19 | 1.483234 |
| C14 | C17 | 1.391698 |
| C15 | H33 | 1.083788 |
| C15 | C16 | 1.391815 |
| C16 | C18 | 1.392596 |
| C16 | C20 | 1.496396 |
| C17 | H34 | 1.081932 |
| C17 | C18 | 1.383256 |
| C18 | H35 | 1.082847 |
| C20 | H37 | 1.089343 |
| C20 | H36 | 1.088982 |
| C20 | H38 | 1.091816 |
| C21 | H40 | 1.085669 |
| C21 | H41 | 1.089599 |
| C21 | H39 | 1.089488 |
Solvation input
| CPCM Dielectric | -0.04328399Eh |
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 | -957.07854945 | Eh |
| Nuclear Repulsion | 1748.73108204 | Eh |
| Electronic Energy | -2705.80963149 | Eh |
| One Electron Energy | -4775.54249010 | Eh |
| Two Electron Energy | 2069.73285861 | Eh |
| Potential Energy | -1909.97528533 | Eh |
| Kinetic Energy | 952.89673587 | Eh |
| Virial Ratio | 2.00438853 | |
| Dispersion correction | -0.021358870 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.25421 | 13.35283 | 1.09862 |
| y | 7.10562 | -5.94654 | 1.15908 |
| z | -4.02361 | 5.07690 | 1.05329 |
| μ [Debye] | 4.86265 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07854945 | Eh |
| Final Single Point Energy | -957.09990832 | |
| CPCM Dielectric | -0.04328399 | Eh |
| Nuclear Repulsion | 1748.73108204 | Eh |
| Dispersion correction | -0.021358870 | Eh |
Report data
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