GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF85_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430190 |
| 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 | 1.203638 |
| O2 | C19 | 1.328870 |
| O2 | C21 | 1.421478 |
| O3 | C19 | 1.202750 |
| N4 | C12 | 1.265269 |
| N4 | C6 | 1.459766 |
| N5 | H32 | 1.006312 |
| N5 | C12 | 1.383203 |
| N5 | C8 | 1.374178 |
| C6 | C8 | 1.535927 |
| C6 | C9 | 1.527564 |
| C6 | C7 | 1.549885 |
| C7 | H22 | 1.097157 |
| C7 | C11 | 1.525336 |
| C7 | C10 | 1.526268 |
| C9 | H25 | 1.088881 |
| C9 | H23 | 1.089916 |
| C9 | H24 | 1.088983 |
| C10 | H27 | 1.087754 |
| C10 | H26 | 1.091159 |
| C10 | H28 | 1.091440 |
| C11 | H30 | 1.091097 |
| C11 | H31 | 1.087627 |
| C11 | H29 | 1.091334 |
| C12 | C13 | 1.481334 |
| C13 | C15 | 1.385440 |
| C13 | C14 | 1.398182 |
| C14 | C19 | 1.484481 |
| C14 | C17 | 1.391121 |
| C15 | H33 | 1.083691 |
| C15 | C16 | 1.391937 |
| C16 | C18 | 1.389305 |
| C16 | C20 | 1.498757 |
| C17 | H34 | 1.080577 |
| C17 | C18 | 1.384066 |
| C18 | H35 | 1.082884 |
| C20 | H36 | 1.088749 |
| C20 | H38 | 1.090212 |
| C20 | H37 | 1.091270 |
| C21 | H40 | 1.090014 |
| C21 | H39 | 1.086523 |
| C21 | H41 | 1.090310 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05558575 | Eh |
| Nuclear Repulsion | 1719.78350966 | Eh |
| Electronic Energy | -2676.83909541 | Eh |
| One Electron Energy | -4717.90580546 | Eh |
| Two Electron Energy | 2041.06671005 | Eh |
| Potential Energy | -1910.01146161 | Eh |
| Kinetic Energy | 952.95587586 | Eh |
| Virial Ratio | 2.00430210 | |
| Dispersion correction | -0.019819095 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.47378 | 13.60585 | 2.13207 |
| y | 7.60419 | -7.03159 | 0.57260 |
| z | -6.71050 | 6.42185 | -0.28865 |
| μ [Debye] | 5.65910 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05558575 | Eh |
| Final Single Point Energy | -957.07540484 | |
| Nuclear Repulsion | 1719.78350966 | Eh |
| Dispersion correction | -0.019819095 | Eh |
Report data
This HTML file
