GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF78_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430269 |
| 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 | 1.203288 |
| O2 | C21 | 1.421824 |
| O2 | C19 | 1.327739 |
| O3 | C19 | 1.200883 |
| N4 | C12 | 1.265837 |
| N4 | C6 | 1.458785 |
| N5 | C12 | 1.383740 |
| N5 | H32 | 1.006366 |
| N5 | C8 | 1.375873 |
| C6 | C9 | 1.527931 |
| C6 | C8 | 1.536058 |
| C6 | C7 | 1.550412 |
| C7 | C10 | 1.526268 |
| C7 | H22 | 1.096910 |
| C7 | C11 | 1.525737 |
| C9 | H25 | 1.088961 |
| C9 | H24 | 1.088821 |
| C9 | H23 | 1.089662 |
| C10 | H26 | 1.087663 |
| C10 | H28 | 1.090988 |
| C10 | H27 | 1.091417 |
| C11 | H30 | 1.090846 |
| C11 | H31 | 1.087717 |
| C11 | H29 | 1.091244 |
| C12 | C13 | 1.475257 |
| C13 | C15 | 1.388317 |
| C13 | C14 | 1.393631 |
| C14 | C16 | 1.390276 |
| C14 | C19 | 1.488670 |
| C15 | C18 | 1.384161 |
| C15 | H33 | 1.082736 |
| C16 | H34 | 1.082371 |
| C16 | C17 | 1.389371 |
| C17 | C20 | 1.500008 |
| C17 | C18 | 1.391018 |
| C18 | H35 | 1.083346 |
| C20 | H38 | 1.089900 |
| C20 | H37 | 1.088876 |
| C20 | H36 | 1.091493 |
| C21 | H41 | 1.089858 |
| C21 | H40 | 1.086379 |
| C21 | H39 | 1.090297 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05485391 | Eh |
| Nuclear Repulsion | 1722.00999238 | Eh |
| Electronic Energy | -2679.06484629 | Eh |
| One Electron Energy | -4722.30232561 | Eh |
| Two Electron Energy | 2043.23747932 | Eh |
| Potential Energy | -1910.01380970 | Eh |
| Kinetic Energy | 952.95895579 | Eh |
| Virial Ratio | 2.00429808 | |
| Dispersion correction | -0.019965795 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.76330 | 9.82822 | 2.06493 |
| y | -0.91930 | 0.44480 | -0.47451 |
| z | 10.33366 | -9.81102 | 0.52264 |
| μ [Debye] | 5.54685 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05485391 | Eh |
| Final Single Point Energy | -957.07481971 | |
| Nuclear Repulsion | 1722.00999238 | Eh |
| Dispersion correction | -0.019965795 | Eh |
Report data
This HTML file
