GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430293 |
| 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 | 1.201809 |
| O2 | C19 | 1.325349 |
| O2 | C21 | 1.420769 |
| O3 | C19 | 1.197821 |
| N4 | C12 | 1.270411 |
| N4 | C6 | 1.453741 |
| N5 | C12 | 1.388122 |
| N5 | H32 | 1.005721 |
| N5 | C8 | 1.376272 |
| C6 | C8 | 1.530361 |
| C6 | C9 | 1.527972 |
| C6 | C7 | 1.546641 |
| C7 | C10 | 1.526720 |
| C7 | H22 | 1.095351 |
| C7 | C11 | 1.523984 |
| C9 | H24 | 1.087852 |
| C9 | H23 | 1.089778 |
| C9 | H25 | 1.090433 |
| C10 | H26 | 1.090746 |
| C10 | H27 | 1.090420 |
| C10 | H28 | 1.090625 |
| C11 | H29 | 1.089881 |
| C11 | H30 | 1.090679 |
| C11 | H31 | 1.089652 |
| C12 | C13 | 1.465031 |
| C13 | C15 | 1.390126 |
| C13 | C14 | 1.397196 |
| C14 | C16 | 1.383662 |
| C14 | C19 | 1.498246 |
| C15 | C18 | 1.384776 |
| C15 | H33 | 1.082713 |
| C16 | H34 | 1.083993 |
| C16 | C17 | 1.392789 |
| C17 | C18 | 1.387741 |
| C17 | C20 | 1.498808 |
| C18 | H35 | 1.082663 |
| C20 | H37 | 1.090644 |
| C20 | H36 | 1.088728 |
| C20 | H38 | 1.090959 |
| C21 | H40 | 1.086733 |
| C21 | H39 | 1.090382 |
| C21 | H41 | 1.090475 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05526459 | Eh |
| Nuclear Repulsion | 1754.24393772 | Eh |
| Electronic Energy | -2711.29920232 | Eh |
| One Electron Energy | -4786.54034424 | Eh |
| Two Electron Energy | 2075.24114192 | Eh |
| Potential Energy | -1910.01282389 | Eh |
| Kinetic Energy | 952.95755929 | Eh |
| Virial Ratio | 2.00429999 | |
| Dispersion correction | -0.021515451 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.73077 | 4.41880 | 1.68803 |
| y | 8.56658 | -9.01321 | -0.44664 |
| z | -4.33091 | 3.91796 | -0.41296 |
| μ [Debye] | 4.56070 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05526459 | Eh |
| Final Single Point Energy | -957.07678005 | |
| Nuclear Repulsion | 1754.24393772 | Eh |
| Dispersion correction | -0.021515451 | Eh |
Report data
This HTML file
