GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF61_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430273 |
| 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 | 1.202066 |
| O2 | C21 | 1.421776 |
| O2 | C19 | 1.327987 |
| O3 | C19 | 1.200065 |
| N4 | C12 | 1.267350 |
| N4 | C6 | 1.455583 |
| N5 | C12 | 1.385757 |
| N5 | C8 | 1.376740 |
| N5 | H32 | 1.006274 |
| C6 | C9 | 1.529086 |
| C6 | C8 | 1.532385 |
| C6 | C7 | 1.542205 |
| C7 | H22 | 1.095326 |
| C7 | C10 | 1.526583 |
| C7 | C11 | 1.524979 |
| C9 | H23 | 1.090056 |
| C9 | H25 | 1.089758 |
| C9 | H24 | 1.088145 |
| C10 | H27 | 1.091050 |
| C10 | H28 | 1.090674 |
| C10 | H26 | 1.091084 |
| C11 | H30 | 1.091127 |
| C11 | H31 | 1.089961 |
| C11 | H29 | 1.090642 |
| C12 | C13 | 1.471672 |
| C13 | C15 | 1.387173 |
| C13 | C14 | 1.395440 |
| C14 | C16 | 1.387155 |
| C14 | C19 | 1.490487 |
| C15 | C18 | 1.386180 |
| C15 | H33 | 1.083033 |
| C16 | H34 | 1.082769 |
| C16 | C17 | 1.392005 |
| C17 | C20 | 1.499863 |
| C17 | C18 | 1.388855 |
| C18 | H35 | 1.083017 |
| C20 | H38 | 1.089824 |
| C20 | H37 | 1.088987 |
| C20 | H36 | 1.091484 |
| C21 | H41 | 1.089971 |
| C21 | H40 | 1.086392 |
| C21 | H39 | 1.090278 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05653325 | Eh |
| Nuclear Repulsion | 1734.58937861 | Eh |
| Electronic Energy | -2691.64591185 | Eh |
| One Electron Energy | -4747.38327024 | Eh |
| Two Electron Energy | 2055.73735838 | Eh |
| Potential Energy | -1910.01521822 | Eh |
| Kinetic Energy | 952.95868498 | Eh |
| Virial Ratio | 2.00430013 | |
| Dispersion correction | -0.020418770 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.28909 | 6.26662 | 1.97753 |
| y | 0.10313 | -0.49985 | -0.39671 |
| z | 11.70750 | -11.10787 | 0.59964 |
| μ [Debye] | 5.34840 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05653325 | Eh |
| Final Single Point Energy | -957.07695202 | |
| Nuclear Repulsion | 1734.58937861 | Eh |
| Dispersion correction | -0.020418770 | Eh |
Report data
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