GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF48_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430203 |
| 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 | 1.202903 |
| O2 | C19 | 1.328737 |
| O2 | C21 | 1.421573 |
| O3 | C19 | 1.202326 |
| N4 | C12 | 1.266147 |
| N4 | C6 | 1.457435 |
| N5 | C12 | 1.384662 |
| N5 | H32 | 1.005955 |
| N5 | C8 | 1.373642 |
| C6 | C8 | 1.531869 |
| C6 | C9 | 1.529106 |
| C6 | C7 | 1.542165 |
| C7 | H22 | 1.095332 |
| C7 | C10 | 1.527212 |
| C7 | C11 | 1.525202 |
| C9 | H25 | 1.090109 |
| C9 | H24 | 1.088051 |
| C9 | H23 | 1.089972 |
| C10 | H26 | 1.090875 |
| C10 | H28 | 1.090631 |
| C10 | H27 | 1.091417 |
| C11 | H29 | 1.090364 |
| C11 | H30 | 1.090915 |
| C11 | H31 | 1.089665 |
| C12 | C13 | 1.480860 |
| C13 | C15 | 1.387409 |
| C13 | C14 | 1.396079 |
| C14 | C19 | 1.484184 |
| C14 | C17 | 1.392636 |
| C15 | H33 | 1.083580 |
| C15 | C16 | 1.389925 |
| C16 | C18 | 1.391087 |
| C16 | C20 | 1.498725 |
| C17 | H34 | 1.080618 |
| C17 | C18 | 1.382424 |
| C18 | H35 | 1.083093 |
| C20 | H38 | 1.089437 |
| C20 | H37 | 1.088965 |
| C20 | H36 | 1.091658 |
| C21 | H40 | 1.086160 |
| C21 | H41 | 1.089848 |
| C21 | H39 | 1.090198 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05746946 | Eh |
| Nuclear Repulsion | 1730.97144104 | Eh |
| Electronic Energy | -2688.02891051 | Eh |
| One Electron Energy | -4740.20098083 | Eh |
| Two Electron Energy | 2052.17207032 | Eh |
| Potential Energy | -1910.01863322 | Eh |
| Kinetic Energy | 952.96116376 | Eh |
| Virial Ratio | 2.00429850 | |
| Dispersion correction | -0.020358206 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.44143 | 10.56762 | 2.12619 |
| y | 9.69023 | -9.13241 | 0.55783 |
| z | -6.57561 | 6.36968 | -0.20593 |
| μ [Debye] | 5.61172 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05746946 | Eh |
| Final Single Point Energy | -957.07782767 | |
| Nuclear Repulsion | 1730.97144104 | Eh |
| Dispersion correction | -0.020358206 | Eh |
Report data
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