GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF18_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430218 |
| 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 | 1.202739 |
| O2 | C19 | 1.328311 |
| O2 | C21 | 1.421271 |
| O3 | C19 | 1.201418 |
| N4 | C12 | 1.268513 |
| N4 | C6 | 1.454822 |
| N5 | H32 | 1.006795 |
| N5 | C12 | 1.388516 |
| N5 | C8 | 1.373511 |
| C6 | C9 | 1.528407 |
| C6 | C8 | 1.531605 |
| C6 | C7 | 1.543731 |
| C7 | C10 | 1.526198 |
| C7 | C11 | 1.525188 |
| C7 | H22 | 1.095133 |
| C9 | H23 | 1.090685 |
| C9 | H25 | 1.087854 |
| C9 | H24 | 1.089933 |
| C10 | H26 | 1.090719 |
| C10 | H27 | 1.091082 |
| C10 | H28 | 1.090499 |
| C11 | H31 | 1.090814 |
| C11 | H30 | 1.090335 |
| C11 | H29 | 1.089444 |
| C12 | C13 | 1.475056 |
| C13 | C15 | 1.388962 |
| C13 | C14 | 1.398913 |
| C14 | C19 | 1.487503 |
| C14 | C17 | 1.390534 |
| C15 | H33 | 1.082794 |
| C15 | C16 | 1.390071 |
| C16 | C20 | 1.498711 |
| C16 | C18 | 1.390885 |
| C17 | H34 | 1.081635 |
| C17 | C18 | 1.382579 |
| C18 | H35 | 1.083029 |
| C20 | H37 | 1.089242 |
| C20 | H36 | 1.089045 |
| C20 | H38 | 1.091767 |
| C21 | H40 | 1.089810 |
| C21 | H41 | 1.086325 |
| C21 | H39 | 1.090275 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05660365 | Eh |
| Nuclear Repulsion | 1746.67760864 | Eh |
| Electronic Energy | -2703.73421229 | Eh |
| One Electron Energy | -4770.92154513 | Eh |
| Two Electron Energy | 2067.18733283 | Eh |
| Potential Energy | -1910.01789554 | Eh |
| Kinetic Energy | 952.96129189 | Eh |
| Virial Ratio | 2.00429746 | |
| Dispersion correction | -0.021184808 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.49470 | 14.19523 | 0.70053 |
| y | 13.12821 | -12.10936 | 1.01885 |
| z | -1.30085 | 1.12625 | -0.17460 |
| μ [Debye] | 3.17398 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05660365 | Eh |
| Final Single Point Energy | -957.07778846 | |
| Nuclear Repulsion | 1746.67760864 | Eh |
| Dispersion correction | -0.021184808 | Eh |
Report data
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