GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF17_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430219 |
| 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 | 1.202852 |
| O2 | C19 | 1.327710 |
| O2 | C21 | 1.421438 |
| O3 | C19 | 1.201714 |
| N4 | C12 | 1.268555 |
| N4 | C6 | 1.455008 |
| N5 | H32 | 1.006585 |
| N5 | C12 | 1.388207 |
| N5 | C8 | 1.373223 |
| C6 | C9 | 1.528744 |
| C6 | C8 | 1.531558 |
| C6 | C7 | 1.543417 |
| C7 | C10 | 1.526232 |
| C7 | C11 | 1.525093 |
| C7 | H22 | 1.095145 |
| C9 | H25 | 1.090735 |
| C9 | H24 | 1.087860 |
| C9 | H23 | 1.089908 |
| C10 | H26 | 1.090745 |
| C10 | H27 | 1.091128 |
| C10 | H28 | 1.090560 |
| C11 | H30 | 1.090783 |
| C11 | H29 | 1.090290 |
| C11 | H31 | 1.089442 |
| C12 | C13 | 1.475890 |
| C13 | C15 | 1.390637 |
| C13 | C14 | 1.398274 |
| C14 | C19 | 1.488013 |
| C14 | C17 | 1.392411 |
| C15 | H33 | 1.082616 |
| C15 | C16 | 1.388331 |
| C16 | C20 | 1.499099 |
| C16 | C18 | 1.392214 |
| C17 | H34 | 1.081544 |
| C17 | C18 | 1.381006 |
| C18 | H35 | 1.083241 |
| C20 | H38 | 1.091236 |
| C20 | H37 | 1.088573 |
| C20 | H36 | 1.090401 |
| C21 | H39 | 1.089988 |
| C21 | H40 | 1.086430 |
| C21 | H41 | 1.090417 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05658853 | Eh |
| Nuclear Repulsion | 1745.53615601 | Eh |
| Electronic Energy | -2702.59274454 | Eh |
| One Electron Energy | -4768.65570659 | Eh |
| Two Electron Energy | 2066.06296205 | Eh |
| Potential Energy | -1910.01242498 | Eh |
| Kinetic Energy | 952.95583645 | Eh |
| Virial Ratio | 2.00430319 | |
| Dispersion correction | -0.021138714 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.54809 | 14.24196 | 0.69387 |
| y | 13.02511 | -12.05005 | 0.97507 |
| z | -1.02515 | 0.92041 | -0.10473 |
| μ [Debye] | 3.05352 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05658853 | Eh |
| Final Single Point Energy | -957.07772724 | |
| Nuclear Repulsion | 1745.53615601 | Eh |
| Dispersion correction | -0.021138714 | Eh |
Report data
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