GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF7_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430272 |
| 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 | 1.203789 |
| O2 | C21 | 1.421617 |
| O2 | C19 | 1.327528 |
| O3 | C19 | 1.201310 |
| N4 | C12 | 1.268372 |
| N4 | C6 | 1.457043 |
| N5 | H32 | 1.006873 |
| N5 | C12 | 1.388414 |
| N5 | C8 | 1.373589 |
| C6 | C9 | 1.527904 |
| C6 | C8 | 1.532202 |
| C6 | C7 | 1.546753 |
| C7 | C10 | 1.525416 |
| C7 | H22 | 1.095312 |
| C7 | C11 | 1.525957 |
| C9 | H23 | 1.088490 |
| C9 | H25 | 1.090272 |
| C9 | H24 | 1.089971 |
| C10 | H28 | 1.089331 |
| C10 | H27 | 1.090817 |
| C10 | H26 | 1.089233 |
| C11 | H31 | 1.091989 |
| C11 | H30 | 1.089918 |
| C11 | H29 | 1.090545 |
| C12 | C13 | 1.473350 |
| C13 | C15 | 1.390000 |
| C13 | C14 | 1.397910 |
| C14 | C16 | 1.390070 |
| C14 | C19 | 1.489833 |
| C15 | H33 | 1.081544 |
| C15 | C18 | 1.383247 |
| C16 | H34 | 1.082879 |
| C16 | C17 | 1.388615 |
| C17 | C20 | 1.499487 |
| C17 | C18 | 1.391147 |
| C18 | H35 | 1.083259 |
| C20 | H36 | 1.089051 |
| C20 | H38 | 1.089449 |
| C20 | H37 | 1.091634 |
| C21 | H41 | 1.090179 |
| C21 | H40 | 1.086035 |
| C21 | H39 | 1.089613 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05569443 | Eh |
| Nuclear Repulsion | 1738.95768470 | Eh |
| Electronic Energy | -2696.01337914 | Eh |
| One Electron Energy | -4755.52658741 | Eh |
| Two Electron Energy | 2059.51320827 | Eh |
| Potential Energy | -1910.01504475 | Eh |
| Kinetic Energy | 952.95935031 | Eh |
| Virial Ratio | 2.00429855 | |
| Dispersion correction | -0.021136631 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.67694 | 12.55523 | 0.87829 |
| y | -7.90127 | 7.03577 | -0.86550 |
| z | -0.30103 | 0.49354 | 0.19251 |
| μ [Debye] | 3.17221 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05569443 | Eh |
| Final Single Point Energy | -957.07683106 | |
| Nuclear Repulsion | 1738.9576847 | Eh |
| Dispersion correction | -0.021136631 | Eh |
Report data
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