GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF93_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430144 |
| 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 | 1.215233 |
| O2 | C21 | 1.430174 |
| O2 | C19 | 1.320185 |
| O3 | C19 | 1.209935 |
| N4 | C12 | 1.273082 |
| N4 | C6 | 1.459682 |
| N5 | C12 | 1.384812 |
| N5 | C8 | 1.359670 |
| N5 | H32 | 1.010915 |
| C6 | C8 | 1.523776 |
| C6 | C9 | 1.530980 |
| C6 | C7 | 1.540862 |
| C7 | H22 | 1.095168 |
| C7 | C10 | 1.524452 |
| C7 | C11 | 1.523689 |
| C9 | H25 | 1.088200 |
| C9 | H23 | 1.091034 |
| C9 | H24 | 1.090153 |
| C10 | H28 | 1.090807 |
| C10 | H26 | 1.091175 |
| C10 | H27 | 1.089699 |
| C11 | H29 | 1.090465 |
| C11 | H30 | 1.090963 |
| C11 | H31 | 1.089535 |
| C12 | C13 | 1.480236 |
| C13 | C15 | 1.389284 |
| C13 | C14 | 1.395265 |
| C14 | C17 | 1.393698 |
| C14 | C19 | 1.480187 |
| C15 | C16 | 1.390923 |
| C15 | H33 | 1.083596 |
| C16 | C18 | 1.393029 |
| C16 | C20 | 1.496280 |
| C17 | H34 | 1.081225 |
| C17 | C18 | 1.382254 |
| C18 | H35 | 1.082932 |
| C20 | H37 | 1.091062 |
| C20 | H38 | 1.088558 |
| C20 | H36 | 1.090487 |
| C21 | H40 | 1.089539 |
| C21 | H41 | 1.085745 |
| C21 | H39 | 1.089552 |
Solvation input
| CPCM Dielectric | -0.04266422Eh |
Parameters: |
|
| Epsilon | 78.3550 |
| Refrac | 1.3328 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.5200 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.07823062 | Eh |
| Nuclear Repulsion | 1734.71805747 | Eh |
| Electronic Energy | -2691.79628810 | Eh |
| One Electron Energy | -4748.59129887 | Eh |
| Two Electron Energy | 2056.79501077 | Eh |
| Potential Energy | -1909.96795697 | Eh |
| Kinetic Energy | 952.88972635 | Eh |
| Virial Ratio | 2.00439558 | |
| Dispersion correction | -0.020590645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.92018 | 9.85717 | 2.93698 |
| y | 1.03675 | -0.31066 | 0.72609 |
| z | 8.95663 | -8.58593 | 0.37070 |
| μ [Debye] | 7.74749 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07823062 | Eh |
| Final Single Point Energy | -957.09882127 | |
| CPCM Dielectric | -0.04266422 | Eh |
| Nuclear Repulsion | 1734.71805747 | Eh |
| Dispersion correction | -0.020590645 | Eh |
Report data
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