GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF55_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430153 |
| 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 | 1.215374 |
| O2 | C21 | 1.430118 |
| O2 | C19 | 1.320619 |
| O3 | C19 | 1.209935 |
| N4 | C6 | 1.456417 |
| N4 | C12 | 1.273842 |
| N5 | H32 | 1.011087 |
| N5 | C8 | 1.358121 |
| N5 | C12 | 1.386645 |
| C6 | C9 | 1.529463 |
| C6 | C8 | 1.523885 |
| C6 | C7 | 1.542589 |
| C7 | C10 | 1.525240 |
| C7 | H22 | 1.095217 |
| C7 | C11 | 1.523965 |
| C9 | H25 | 1.090951 |
| C9 | H24 | 1.088156 |
| C9 | H23 | 1.090125 |
| C10 | H26 | 1.091268 |
| C10 | H27 | 1.090531 |
| C10 | H28 | 1.090692 |
| C11 | H31 | 1.090917 |
| C11 | H30 | 1.090404 |
| C11 | H29 | 1.089696 |
| C12 | C13 | 1.474729 |
| C13 | C15 | 1.390138 |
| C13 | C14 | 1.399840 |
| C14 | C17 | 1.393435 |
| C14 | C19 | 1.483314 |
| C15 | H33 | 1.082190 |
| C15 | C16 | 1.390430 |
| C16 | C20 | 1.495998 |
| C16 | C18 | 1.392126 |
| C17 | H34 | 1.081018 |
| C17 | C18 | 1.382652 |
| C18 | H35 | 1.082925 |
| C20 | H38 | 1.090391 |
| C20 | H37 | 1.088444 |
| C20 | H36 | 1.091031 |
| C21 | H39 | 1.085707 |
| C21 | H40 | 1.089690 |
| C21 | H41 | 1.089579 |
Solvation input
| CPCM Dielectric | -0.04298386Eh |
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 | -957.07905051 | Eh |
| Nuclear Repulsion | 1733.26006760 | Eh |
| Electronic Energy | -2690.33911811 | Eh |
| One Electron Energy | -4745.48425914 | Eh |
| Two Electron Energy | 2055.14514104 | Eh |
| Potential Energy | -1909.96872062 | Eh |
| Kinetic Energy | 952.88967011 | Eh |
| Virial Ratio | 2.00439650 | |
| Dispersion correction | -0.020365960 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.96005 | 11.04309 | 3.08303 |
| y | 6.52779 | -5.86453 | 0.66327 |
| z | 7.40092 | -7.67083 | -0.26992 |
| μ [Debye] | 8.04505 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07905051 | Eh |
| Final Single Point Energy | -957.09941647 | |
| CPCM Dielectric | -0.04298386 | Eh |
| Nuclear Repulsion | 1733.2600676 | Eh |
| Dispersion correction | -0.020365960 | Eh |
Report data
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