GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF12_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430220 |
| 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 | 1.202387 |
| O2 | C21 | 1.422222 |
| O2 | C19 | 1.327683 |
| O3 | C19 | 1.201223 |
| N4 | C12 | 1.269620 |
| N4 | C6 | 1.455105 |
| N5 | C12 | 1.387929 |
| N5 | C8 | 1.374639 |
| N5 | H32 | 1.006920 |
| C6 | C9 | 1.530035 |
| C6 | C7 | 1.542781 |
| C6 | C8 | 1.531369 |
| C7 | C10 | 1.525686 |
| C7 | H22 | 1.095124 |
| C7 | C11 | 1.525123 |
| C9 | H23 | 1.087974 |
| C9 | H24 | 1.090612 |
| C9 | H25 | 1.089911 |
| C10 | H27 | 1.090843 |
| C10 | H28 | 1.090604 |
| C10 | H26 | 1.091001 |
| C11 | H31 | 1.089960 |
| C11 | H30 | 1.089566 |
| C11 | H29 | 1.090657 |
| C12 | C13 | 1.474274 |
| C13 | C15 | 1.390724 |
| C13 | C14 | 1.397407 |
| C14 | C19 | 1.487832 |
| C14 | C17 | 1.390971 |
| C15 | C16 | 1.388300 |
| C15 | H33 | 1.082561 |
| C16 | C20 | 1.499261 |
| C16 | C18 | 1.391993 |
| C17 | H34 | 1.081679 |
| C17 | C18 | 1.381716 |
| C18 | H35 | 1.083211 |
| C20 | H36 | 1.089868 |
| C20 | H38 | 1.088743 |
| C20 | H37 | 1.091554 |
| C21 | H40 | 1.085884 |
| C21 | H41 | 1.089719 |
| C21 | H39 | 1.090586 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05687946 | Eh |
| Nuclear Repulsion | 1752.33817695 | Eh |
| Electronic Energy | -2709.39505641 | Eh |
| One Electron Energy | -4782.24965410 | Eh |
| Two Electron Energy | 2072.85459769 | Eh |
| Potential Energy | -1910.01712345 | Eh |
| Kinetic Energy | 952.96024398 | Eh |
| Virial Ratio | 2.00429885 | |
| Dispersion correction | -0.021556839 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.73727 | 12.55961 | 0.82234 |
| y | 7.16411 | -6.32489 | 0.83922 |
| z | 10.38527 | -9.83123 | 0.55404 |
| μ [Debye] | 3.30189 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05687946 | Eh |
| Final Single Point Energy | -957.0784363 | |
| Nuclear Repulsion | 1752.33817695 | Eh |
| Dispersion correction | -0.021556839 | Eh |
Report data
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