GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF11_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430221 |
| 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 | 1.203163 |
| O2 | C19 | 1.324608 |
| O2 | C21 | 1.423834 |
| O3 | C19 | 1.206697 |
| N4 | C12 | 1.275182 |
| N4 | C6 | 1.451583 |
| N5 | C12 | 1.379814 |
| N5 | H32 | 1.011549 |
| N5 | C8 | 1.372897 |
| C6 | C8 | 1.529097 |
| C6 | C9 | 1.528604 |
| C6 | C7 | 1.545224 |
| C7 | C10 | 1.526429 |
| C7 | C11 | 1.524706 |
| C7 | H22 | 1.095180 |
| C9 | H24 | 1.089919 |
| C9 | H23 | 1.090417 |
| C9 | H25 | 1.088052 |
| C10 | H27 | 1.091021 |
| C10 | H28 | 1.090601 |
| C10 | H26 | 1.090495 |
| C11 | H31 | 1.090888 |
| C11 | H30 | 1.090386 |
| C11 | H29 | 1.089613 |
| C12 | C13 | 1.484475 |
| C13 | C15 | 1.394761 |
| C13 | C14 | 1.405720 |
| C14 | C19 | 1.489563 |
| C14 | C17 | 1.395986 |
| C15 | C16 | 1.385941 |
| C15 | H33 | 1.081771 |
| C16 | C20 | 1.498770 |
| C16 | C18 | 1.389371 |
| C17 | H34 | 1.080543 |
| C17 | C18 | 1.379877 |
| C18 | H35 | 1.083019 |
| C20 | H38 | 1.091741 |
| C20 | H37 | 1.088962 |
| C20 | H36 | 1.089477 |
| C21 | H40 | 1.086184 |
| C21 | H39 | 1.090185 |
| C21 | H41 | 1.089719 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05940546 | Eh |
| Nuclear Repulsion | 1719.03084776 | Eh |
| Electronic Energy | -2676.09025322 | Eh |
| One Electron Energy | -4716.00030325 | Eh |
| Two Electron Energy | 2039.91005003 | Eh |
| Potential Energy | -1910.00724751 | Eh |
| Kinetic Energy | 952.94784204 | Eh |
| Virial Ratio | 2.00431457 | |
| Dispersion correction | -0.019567549 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.49059 | 10.63815 | 2.14756 |
| y | 14.19759 | -13.55938 | 0.63821 |
| z | 1.21586 | -1.36800 | -0.15214 |
| μ [Debye] | 5.70773 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05940546 | Eh |
| Final Single Point Energy | -957.07897301 | |
| Nuclear Repulsion | 1719.03084776 | Eh |
| Dispersion correction | -0.019567549 | Eh |
Report data
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