GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430286 |
| 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 | 1.202872 |
| O2 | C21 | 1.421736 |
| O2 | C19 | 1.327594 |
| O3 | C19 | 1.200060 |
| N4 | C12 | 1.267078 |
| N4 | C6 | 1.458289 |
| N5 | C12 | 1.385224 |
| N5 | C8 | 1.376792 |
| N5 | H32 | 1.006559 |
| C6 | C9 | 1.528599 |
| C6 | C8 | 1.533054 |
| C6 | C7 | 1.545807 |
| C7 | C11 | 1.526081 |
| C7 | H22 | 1.095337 |
| C7 | C10 | 1.525438 |
| C9 | H23 | 1.088586 |
| C9 | H25 | 1.089452 |
| C9 | H24 | 1.090328 |
| C10 | H28 | 1.089486 |
| C10 | H26 | 1.089535 |
| C10 | H27 | 1.090991 |
| C11 | H30 | 1.089946 |
| C11 | H29 | 1.090692 |
| C11 | H31 | 1.092179 |
| C12 | C13 | 1.471425 |
| C13 | C15 | 1.388311 |
| C13 | C14 | 1.394500 |
| C14 | C16 | 1.388411 |
| C14 | C19 | 1.490711 |
| C15 | C18 | 1.384803 |
| C15 | H33 | 1.083066 |
| C16 | H34 | 1.082677 |
| C16 | C17 | 1.390823 |
| C17 | C20 | 1.499702 |
| C17 | C18 | 1.390040 |
| C18 | H35 | 1.083167 |
| C20 | H36 | 1.089465 |
| C20 | H38 | 1.089163 |
| C20 | H37 | 1.091767 |
| C21 | H40 | 1.089922 |
| C21 | H39 | 1.086399 |
| C21 | H41 | 1.090277 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05597227 | Eh |
| Nuclear Repulsion | 1729.44193618 | Eh |
| Electronic Energy | -2686.49790846 | Eh |
| One Electron Energy | -4737.10302627 | Eh |
| Two Electron Energy | 2050.60511781 | Eh |
| Potential Energy | -1910.01298261 | Eh |
| Kinetic Energy | 952.95701033 | Eh |
| Virial Ratio | 2.00430131 | |
| Dispersion correction | -0.020467439 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.70612 | 8.66565 | 1.95953 |
| y | -1.67399 | 1.23028 | -0.44371 |
| z | 8.79934 | -8.28778 | 0.51155 |
| μ [Debye] | 5.26977 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05597227 | Eh |
| Final Single Point Energy | -957.07643971 | |
| Nuclear Repulsion | 1729.44193618 | Eh |
| Dispersion correction | -0.020467439 | Eh |
Report data
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