GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430294 |
| 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 | 1.202660 |
| O2 | C21 | 1.421305 |
| O2 | C19 | 1.327648 |
| O3 | C19 | 1.200939 |
| N4 | C12 | 1.268633 |
| N4 | C6 | 1.454255 |
| N5 | H32 | 1.006876 |
| N5 | C12 | 1.389212 |
| N5 | C8 | 1.373785 |
| C6 | C9 | 1.528325 |
| C6 | C8 | 1.531484 |
| C6 | C7 | 1.543745 |
| C7 | C11 | 1.525199 |
| C7 | C10 | 1.526288 |
| C7 | H22 | 1.095122 |
| C9 | H23 | 1.089919 |
| C9 | H25 | 1.090658 |
| C9 | H24 | 1.087894 |
| C10 | H26 | 1.090665 |
| C10 | H27 | 1.090995 |
| C10 | H28 | 1.090422 |
| C11 | H31 | 1.089520 |
| C11 | H29 | 1.090327 |
| C11 | H30 | 1.090782 |
| C12 | C13 | 1.472921 |
| C13 | C15 | 1.389887 |
| C13 | C14 | 1.397850 |
| C14 | C16 | 1.389855 |
| C14 | C19 | 1.489766 |
| C15 | H33 | 1.081500 |
| C15 | C18 | 1.383247 |
| C16 | H34 | 1.082907 |
| C16 | C17 | 1.388931 |
| C17 | C20 | 1.499437 |
| C17 | C18 | 1.391113 |
| C18 | H35 | 1.083268 |
| C20 | H38 | 1.089110 |
| C20 | H37 | 1.089390 |
| C20 | H36 | 1.091672 |
| C21 | H41 | 1.090251 |
| C21 | H40 | 1.086092 |
| C21 | H39 | 1.089548 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05635148 | Eh |
| Nuclear Repulsion | 1741.72371165 | Eh |
| Electronic Energy | -2698.78006313 | Eh |
| One Electron Energy | -4761.01925231 | Eh |
| Two Electron Energy | 2062.23918918 | Eh |
| Potential Energy | -1910.02149130 | Eh |
| Kinetic Energy | 952.96513982 | Eh |
| Virial Ratio | 2.00429314 | |
| Dispersion correction | -0.021125159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.29434 | 11.17365 | 0.87931 |
| y | -10.59415 | 9.68835 | -0.90580 |
| z | 0.89174 | -0.71319 | 0.17855 |
| μ [Debye] | 3.24070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05635148 | Eh |
| Final Single Point Energy | -957.07747664 | |
| Nuclear Repulsion | 1741.72371165 | Eh |
| Dispersion correction | -0.021125159 | Eh |
Report data
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