GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430288 |
| 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 | 1.202930 |
| O2 | C21 | 1.420078 |
| O2 | C19 | 1.327565 |
| O3 | C19 | 1.197577 |
| N4 | C12 | 1.269962 |
| N4 | C6 | 1.455973 |
| N5 | C12 | 1.388801 |
| N5 | H32 | 1.005716 |
| N5 | C8 | 1.375741 |
| C6 | C8 | 1.530611 |
| C6 | C9 | 1.527300 |
| C6 | C7 | 1.548504 |
| C7 | H22 | 1.095631 |
| C7 | C10 | 1.525310 |
| C7 | C11 | 1.526837 |
| C9 | H25 | 1.089761 |
| C9 | H24 | 1.088375 |
| C9 | H23 | 1.089763 |
| C10 | H26 | 1.089361 |
| C10 | H27 | 1.090787 |
| C10 | H28 | 1.089201 |
| C11 | H30 | 1.089229 |
| C11 | H29 | 1.090716 |
| C11 | H31 | 1.091383 |
| C12 | C13 | 1.466196 |
| C13 | C15 | 1.390635 |
| C13 | C14 | 1.398784 |
| C14 | C16 | 1.384885 |
| C14 | C19 | 1.495956 |
| C15 | C18 | 1.384554 |
| C15 | H33 | 1.082637 |
| C16 | H34 | 1.083594 |
| C16 | C17 | 1.392062 |
| C17 | C20 | 1.498942 |
| C17 | C18 | 1.387926 |
| C18 | H35 | 1.082724 |
| C20 | H38 | 1.091431 |
| C20 | H37 | 1.090037 |
| C20 | H36 | 1.088889 |
| C21 | H39 | 1.086362 |
| C21 | H41 | 1.089987 |
| C21 | H40 | 1.090355 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05470417 | Eh |
| Nuclear Repulsion | 1752.15255432 | Eh |
| Electronic Energy | -2709.20725849 | Eh |
| One Electron Energy | -4782.13704494 | Eh |
| Two Electron Energy | 2072.92978645 | Eh |
| Potential Energy | -1910.01296699 | Eh |
| Kinetic Energy | 952.95826282 | Eh |
| Virial Ratio | 2.00429866 | |
| Dispersion correction | -0.021767825 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.29145 | 8.47935 | 1.18790 |
| y | 7.45576 | -7.56244 | -0.10668 |
| z | -0.92831 | 1.72411 | 0.79579 |
| μ [Debye] | 3.64443 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05470417 | Eh |
| Final Single Point Energy | -957.07647199 | |
| Nuclear Repulsion | 1752.15255432 | Eh |
| Dispersion correction | -0.021767825 | Eh |
Report data
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