GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF41_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430281 |
| 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 | 1.202937 |
| O2 | C21 | 1.420159 |
| O2 | C19 | 1.327611 |
| O3 | C19 | 1.198469 |
| N4 | C12 | 1.269029 |
| N4 | C6 | 1.455829 |
| N5 | C12 | 1.387788 |
| N5 | C8 | 1.376168 |
| N5 | H32 | 1.006362 |
| C6 | C9 | 1.527749 |
| C6 | C7 | 1.546727 |
| C6 | C8 | 1.532392 |
| C7 | C11 | 1.525932 |
| C7 | C10 | 1.525236 |
| C7 | H22 | 1.095235 |
| C9 | H25 | 1.090342 |
| C9 | H24 | 1.088367 |
| C9 | H23 | 1.090204 |
| C10 | H28 | 1.089335 |
| C10 | H27 | 1.090639 |
| C10 | H26 | 1.089107 |
| C11 | H30 | 1.089536 |
| C11 | H29 | 1.090475 |
| C11 | H31 | 1.092219 |
| C12 | C13 | 1.466681 |
| C13 | C15 | 1.389978 |
| C13 | C14 | 1.397506 |
| C14 | C16 | 1.385253 |
| C14 | C19 | 1.493150 |
| C15 | C18 | 1.384922 |
| C15 | H33 | 1.083057 |
| C16 | H34 | 1.083439 |
| C16 | C17 | 1.391775 |
| C17 | C20 | 1.498937 |
| C17 | C18 | 1.388618 |
| C18 | H35 | 1.082831 |
| C20 | H36 | 1.088850 |
| C20 | H38 | 1.090042 |
| C20 | H37 | 1.091334 |
| C21 | H39 | 1.090162 |
| C21 | H40 | 1.086812 |
| C21 | H41 | 1.090343 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05535906 | Eh |
| Nuclear Repulsion | 1743.64302508 | Eh |
| Electronic Energy | -2700.69838414 | Eh |
| One Electron Energy | -4765.13391074 | Eh |
| Two Electron Energy | 2064.43552660 | Eh |
| Potential Energy | -1910.02080376 | Eh |
| Kinetic Energy | 952.96544470 | Eh |
| Virial Ratio | 2.00429178 | |
| Dispersion correction | -0.021157424 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.68433 | 9.77376 | 1.08943 |
| y | 2.18651 | -2.88885 | -0.70234 |
| z | 5.21113 | -5.59007 | -0.37894 |
| μ [Debye] | 3.43259 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05535906 | Eh |
| Final Single Point Energy | -957.07651649 | |
| Nuclear Repulsion | 1743.64302508 | Eh |
| Dispersion correction | -0.021157424 | Eh |
Report data
This HTML file
