GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF31_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430287 |
| 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 | 1.202007 |
| O2 | C21 | 1.421800 |
| O2 | C19 | 1.326691 |
| O3 | C19 | 1.198243 |
| N4 | C12 | 1.269595 |
| N4 | C6 | 1.454803 |
| N5 | C12 | 1.388473 |
| N5 | H32 | 1.006204 |
| N5 | C8 | 1.376780 |
| C6 | C8 | 1.530831 |
| C6 | C9 | 1.529596 |
| C6 | C7 | 1.544653 |
| C7 | H22 | 1.095261 |
| C7 | C10 | 1.526598 |
| C7 | C11 | 1.524595 |
| C9 | H23 | 1.087844 |
| C9 | H25 | 1.089810 |
| C9 | H24 | 1.090421 |
| C10 | H27 | 1.089736 |
| C10 | H28 | 1.090776 |
| C10 | H26 | 1.090530 |
| C11 | H30 | 1.089929 |
| C11 | H31 | 1.090681 |
| C11 | H29 | 1.089584 |
| C12 | C13 | 1.466745 |
| C13 | C15 | 1.389413 |
| C13 | C14 | 1.397235 |
| C14 | C16 | 1.384715 |
| C14 | C19 | 1.495295 |
| C15 | C18 | 1.385469 |
| C15 | H33 | 1.082849 |
| C16 | H34 | 1.083720 |
| C16 | C17 | 1.392851 |
| C17 | C20 | 1.499244 |
| C17 | C18 | 1.387538 |
| C18 | H35 | 1.082749 |
| C20 | H38 | 1.090431 |
| C20 | H37 | 1.091110 |
| C20 | H36 | 1.088760 |
| C21 | H39 | 1.090370 |
| C21 | H40 | 1.090122 |
| C21 | H41 | 1.086426 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05570690 | Eh |
| Nuclear Repulsion | 1748.61760427 | Eh |
| Electronic Energy | -2705.67331117 | Eh |
| One Electron Energy | -4775.32635659 | Eh |
| Two Electron Energy | 2069.65304542 | Eh |
| Potential Energy | -1910.00718971 | Eh |
| Kinetic Energy | 952.95148281 | Eh |
| Virial Ratio | 2.00430686 | |
| Dispersion correction | -0.021217685 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.73977 | 4.57014 | 1.83037 |
| y | 7.21189 | -7.61030 | -0.39841 |
| z | -7.04783 | 6.59655 | -0.45128 |
| μ [Debye] | 4.89759 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0557069 | Eh |
| Final Single Point Energy | -957.07692459 | |
| Nuclear Repulsion | 1748.61760427 | Eh |
| Dispersion correction | -0.021217685 | Eh |
Report data
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