GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF54_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430200 |
| 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 | 1.203113 |
| O2 | C19 | 1.331037 |
| O2 | C21 | 1.421621 |
| O3 | C19 | 1.202163 |
| N4 | C12 | 1.268815 |
| N4 | C6 | 1.455384 |
| N5 | H32 | 1.005598 |
| N5 | C12 | 1.385713 |
| N5 | C8 | 1.372272 |
| C6 | C9 | 1.529368 |
| C6 | C8 | 1.530906 |
| C6 | C7 | 1.542248 |
| C7 | C10 | 1.526401 |
| C7 | C11 | 1.525129 |
| C7 | H22 | 1.095093 |
| C9 | H25 | 1.090457 |
| C9 | H24 | 1.088059 |
| C9 | H23 | 1.089988 |
| C10 | H26 | 1.090597 |
| C10 | H28 | 1.090620 |
| C10 | H27 | 1.091252 |
| C11 | H29 | 1.090231 |
| C11 | H30 | 1.090823 |
| C11 | H31 | 1.089359 |
| C12 | C13 | 1.479356 |
| C13 | C15 | 1.389502 |
| C13 | C14 | 1.400011 |
| C14 | C17 | 1.393887 |
| C14 | C19 | 1.484803 |
| C15 | C16 | 1.389158 |
| C15 | H33 | 1.082554 |
| C16 | C20 | 1.498471 |
| C16 | C18 | 1.390751 |
| C17 | H34 | 1.080261 |
| C17 | C18 | 1.381336 |
| C18 | H35 | 1.083127 |
| C20 | H37 | 1.089735 |
| C20 | H36 | 1.088728 |
| C20 | H38 | 1.091625 |
| C21 | H40 | 1.089921 |
| C21 | H39 | 1.086319 |
| C21 | H41 | 1.089961 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05754096 | Eh |
| Nuclear Repulsion | 1726.95607976 | Eh |
| Electronic Energy | -2684.01362072 | Eh |
| One Electron Energy | -4732.08132387 | Eh |
| Two Electron Energy | 2048.06770315 | Eh |
| Potential Energy | -1910.01031581 | Eh |
| Kinetic Energy | 952.95277485 | Eh |
| Virial Ratio | 2.00430742 | |
| Dispersion correction | -0.020120819 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.61714 | 10.76221 | 2.14507 |
| y | 12.55572 | -12.05783 | 0.49789 |
| z | -0.83430 | 1.02862 | 0.19431 |
| μ [Debye] | 5.61903 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05754096 | Eh |
| Final Single Point Energy | -957.07766178 | |
| Nuclear Repulsion | 1726.95607976 | Eh |
| Dispersion correction | -0.020120819 | Eh |
Report data
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