GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430223 |
| 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 | 1.204163 |
| O2 | C21 | 1.423949 |
| O2 | C19 | 1.324907 |
| O3 | C19 | 1.206268 |
| N4 | C12 | 1.274871 |
| N4 | C6 | 1.454769 |
| N5 | C12 | 1.379553 |
| N5 | C8 | 1.372505 |
| N5 | H32 | 1.011240 |
| C6 | C7 | 1.548498 |
| C6 | C9 | 1.527688 |
| C6 | C8 | 1.529612 |
| C7 | C10 | 1.525461 |
| C7 | H22 | 1.095358 |
| C7 | C11 | 1.526563 |
| C9 | H24 | 1.090212 |
| C9 | H23 | 1.090322 |
| C9 | H25 | 1.088552 |
| C10 | H27 | 1.089504 |
| C10 | H28 | 1.089255 |
| C10 | H26 | 1.091042 |
| C11 | H29 | 1.091918 |
| C11 | H31 | 1.089668 |
| C11 | H30 | 1.090688 |
| C12 | C13 | 1.482675 |
| C13 | C15 | 1.395172 |
| C13 | C14 | 1.404104 |
| C14 | C17 | 1.395746 |
| C14 | C19 | 1.489555 |
| C15 | C16 | 1.385790 |
| C15 | H33 | 1.081796 |
| C16 | C20 | 1.498861 |
| C16 | C18 | 1.390266 |
| C17 | H34 | 1.080754 |
| C17 | C18 | 1.379328 |
| C18 | H35 | 1.083083 |
| C20 | H36 | 1.089740 |
| C20 | H38 | 1.088759 |
| C20 | H37 | 1.091687 |
| C21 | H41 | 1.089735 |
| C21 | H39 | 1.086149 |
| C21 | H40 | 1.089942 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05889835 | Eh |
| Nuclear Repulsion | 1721.20910853 | Eh |
| Electronic Energy | -2678.26800687 | Eh |
| One Electron Energy | -4720.39237474 | Eh |
| Two Electron Energy | 2042.12436787 | Eh |
| Potential Energy | -1910.00358684 | Eh |
| Kinetic Energy | 952.94468850 | Eh |
| Virial Ratio | 2.00431736 | |
| Dispersion correction | -0.019573851 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.73475 | 11.78667 | 2.05191 |
| y | 6.80630 | -6.42641 | 0.37989 |
| z | 8.63146 | -7.93079 | 0.70067 |
| μ [Debye] | 5.59518 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05889835 | Eh |
| Final Single Point Energy | -957.0784722 | |
| Nuclear Repulsion | 1721.20910853 | Eh |
| Dispersion correction | -0.019573851 | Eh |
Report data
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