GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF2_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430292 |
| 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 | 1.203322 |
| O2 | C21 | 1.422503 |
| O2 | C19 | 1.327243 |
| O3 | C19 | 1.200983 |
| N4 | C6 | 1.457100 |
| N4 | C12 | 1.269432 |
| N5 | H32 | 1.007064 |
| N5 | C8 | 1.374764 |
| N5 | C12 | 1.387898 |
| C6 | C9 | 1.529115 |
| C6 | C7 | 1.546055 |
| C6 | C8 | 1.531875 |
| C7 | C10 | 1.525350 |
| C7 | H22 | 1.095228 |
| C7 | C11 | 1.525796 |
| C9 | H25 | 1.090313 |
| C9 | H23 | 1.088292 |
| C9 | H24 | 1.089992 |
| C10 | H26 | 1.089515 |
| C10 | H27 | 1.090896 |
| C10 | H28 | 1.089369 |
| C11 | H31 | 1.092627 |
| C11 | H30 | 1.089544 |
| C11 | H29 | 1.090673 |
| C12 | C13 | 1.472687 |
| C13 | C15 | 1.390955 |
| C13 | C14 | 1.397317 |
| C14 | C16 | 1.390053 |
| C14 | C19 | 1.489596 |
| C15 | C18 | 1.382305 |
| C15 | H33 | 1.081427 |
| C16 | H34 | 1.082955 |
| C16 | C17 | 1.388220 |
| C17 | C20 | 1.499305 |
| C17 | C18 | 1.391588 |
| C18 | H35 | 1.083238 |
| C20 | H36 | 1.089578 |
| C20 | H38 | 1.088947 |
| C20 | H37 | 1.091652 |
| C21 | H40 | 1.090298 |
| C21 | H41 | 1.085731 |
| C21 | H39 | 1.089565 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05598045 | Eh |
| Nuclear Repulsion | 1746.60929139 | Eh |
| Electronic Energy | -2703.66527185 | Eh |
| One Electron Energy | -4770.81449084 | Eh |
| Two Electron Energy | 2067.14921899 | Eh |
| Potential Energy | -1910.01505929 | Eh |
| Kinetic Energy | 952.95907884 | Eh |
| Virial Ratio | 2.00429914 | |
| Dispersion correction | -0.021626777 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.37453 | 11.34053 | 0.96600 |
| y | -2.29703 | 1.60127 | -0.69576 |
| z | -7.97271 | 7.43961 | -0.53310 |
| μ [Debye] | 3.31550 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05598045 | Eh |
| Final Single Point Energy | -957.07760723 | |
| Nuclear Repulsion | 1746.60929139 | Eh |
| Dispersion correction | -0.021626777 | Eh |
Report data
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