GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF29_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430289 |
| 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 | 1.203760 |
| O2 | C19 | 1.327257 |
| O2 | C21 | 1.421638 |
| O3 | C19 | 1.201190 |
| N4 | C12 | 1.267843 |
| N4 | C6 | 1.457891 |
| N5 | C12 | 1.386543 |
| N5 | C8 | 1.373090 |
| N5 | H32 | 1.006711 |
| C6 | C9 | 1.526679 |
| C6 | C8 | 1.535768 |
| C6 | C7 | 1.551864 |
| C7 | C10 | 1.525989 |
| C7 | H22 | 1.096985 |
| C7 | C11 | 1.525785 |
| C9 | H23 | 1.088639 |
| C9 | H25 | 1.090397 |
| C9 | H24 | 1.088783 |
| C10 | H26 | 1.087590 |
| C10 | H27 | 1.091310 |
| C10 | H28 | 1.090924 |
| C11 | H31 | 1.090849 |
| C11 | H30 | 1.091229 |
| C11 | H29 | 1.087491 |
| C12 | C13 | 1.473942 |
| C13 | C15 | 1.389473 |
| C13 | C14 | 1.398792 |
| C14 | C16 | 1.389846 |
| C14 | C19 | 1.490219 |
| C15 | C18 | 1.383736 |
| C15 | H33 | 1.081500 |
| C16 | H34 | 1.082896 |
| C16 | C17 | 1.388962 |
| C17 | C20 | 1.499481 |
| C17 | C18 | 1.390659 |
| C18 | H35 | 1.083230 |
| C20 | H38 | 1.091596 |
| C20 | H37 | 1.089228 |
| C20 | H36 | 1.089315 |
| C21 | H41 | 1.086360 |
| C21 | H39 | 1.090431 |
| C21 | H40 | 1.089912 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05461330 | Eh |
| Nuclear Repulsion | 1730.49874049 | Eh |
| Electronic Energy | -2687.55335380 | Eh |
| One Electron Energy | -4738.65692732 | Eh |
| Two Electron Energy | 2051.10357352 | Eh |
| Potential Energy | -1910.01357478 | Eh |
| Kinetic Energy | 952.95896148 | Eh |
| Virial Ratio | 2.00429783 | |
| Dispersion correction | -0.020644236 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.39785 | 14.25577 | 0.85792 |
| y | -8.87444 | 7.98324 | -0.89120 |
| z | 2.22098 | -2.04682 | 0.17416 |
| μ [Debye] | 3.17531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0546133 | Eh |
| Final Single Point Energy | -957.07525754 | |
| Nuclear Repulsion | 1730.49874049 | Eh |
| Dispersion correction | -0.020644236 | Eh |
Report data
This HTML file
