GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF67_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430197 |
| 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 | 1.202775 |
| O2 | C21 | 1.420251 |
| O2 | C19 | 1.328200 |
| O3 | C19 | 1.199670 |
| N4 | C12 | 1.268160 |
| N4 | C6 | 1.458071 |
| N5 | C12 | 1.387189 |
| N5 | H32 | 1.006840 |
| N5 | C8 | 1.376105 |
| C6 | C8 | 1.532213 |
| C6 | C9 | 1.526596 |
| C6 | C7 | 1.548166 |
| C7 | C11 | 1.526324 |
| C7 | H22 | 1.095116 |
| C7 | C10 | 1.525543 |
| C9 | H24 | 1.088341 |
| C9 | H23 | 1.089811 |
| C9 | H25 | 1.090155 |
| C10 | H27 | 1.089620 |
| C10 | H28 | 1.089499 |
| C10 | H26 | 1.090873 |
| C11 | H30 | 1.089617 |
| C11 | H29 | 1.090452 |
| C11 | H31 | 1.092126 |
| C12 | C13 | 1.470798 |
| C13 | C15 | 1.392049 |
| C13 | C14 | 1.394060 |
| C14 | C19 | 1.490084 |
| C14 | C17 | 1.390205 |
| C15 | H33 | 1.084229 |
| C15 | C16 | 1.388439 |
| C16 | C18 | 1.391708 |
| C16 | C20 | 1.499271 |
| C17 | H34 | 1.081675 |
| C17 | C18 | 1.382372 |
| C18 | H35 | 1.083198 |
| C20 | H36 | 1.090216 |
| C20 | H38 | 1.088912 |
| C20 | H37 | 1.091183 |
| C21 | H40 | 1.086772 |
| C21 | H41 | 1.090076 |
| C21 | H39 | 1.090410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05521901 | Eh |
| Nuclear Repulsion | 1745.48332722 | Eh |
| Electronic Energy | -2702.53854623 | Eh |
| One Electron Energy | -4768.73459536 | Eh |
| Two Electron Energy | 2066.19604912 | Eh |
| Potential Energy | -1910.01354300 | Eh |
| Kinetic Energy | 952.95832399 | Eh |
| Virial Ratio | 2.00429913 | |
| Dispersion correction | -0.021225040 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.87219 | 13.77478 | 0.90259 |
| y | 4.49769 | -3.79957 | 0.69812 |
| z | -2.80245 | 3.34616 | 0.54371 |
| μ [Debye] | 3.21279 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05521901 | Eh |
| Final Single Point Energy | -957.07644405 | |
| Nuclear Repulsion | 1745.48332722 | Eh |
| Dispersion correction | -0.021225040 | Eh |
Report data
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