GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF4_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430157 |
| 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 | 1.215078 |
| O2 | C21 | 1.430562 |
| O2 | C19 | 1.320807 |
| O3 | C19 | 1.208573 |
| N4 | C6 | 1.459335 |
| N4 | C12 | 1.273675 |
| N5 | H32 | 1.011635 |
| N5 | C8 | 1.360212 |
| N5 | C12 | 1.386641 |
| C6 | C7 | 1.545775 |
| C6 | C9 | 1.528618 |
| C6 | C8 | 1.524230 |
| C7 | H22 | 1.094798 |
| C7 | C11 | 1.524917 |
| C7 | C10 | 1.524560 |
| C9 | H24 | 1.090450 |
| C9 | H25 | 1.088598 |
| C9 | H23 | 1.089979 |
| C10 | H27 | 1.089928 |
| C10 | H28 | 1.090680 |
| C10 | H26 | 1.089331 |
| C11 | H31 | 1.092785 |
| C11 | H30 | 1.089439 |
| C11 | H29 | 1.090695 |
| C12 | C13 | 1.473152 |
| C13 | C15 | 1.390727 |
| C13 | C14 | 1.399061 |
| C14 | C19 | 1.484432 |
| C14 | C17 | 1.391182 |
| C15 | C16 | 1.390452 |
| C15 | H33 | 1.082483 |
| C16 | C18 | 1.392333 |
| C16 | C20 | 1.496626 |
| C17 | H34 | 1.082035 |
| C17 | C18 | 1.382678 |
| C18 | H35 | 1.082824 |
| C20 | H38 | 1.091521 |
| C20 | H36 | 1.088664 |
| C20 | H37 | 1.089774 |
| C21 | H40 | 1.089540 |
| C21 | H41 | 1.085352 |
| C21 | H39 | 1.089045 |
Solvation input
| CPCM Dielectric | -0.04011888Eh |
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 | -957.07785888 | Eh |
| Nuclear Repulsion | 1750.96515804 | Eh |
| Electronic Energy | -2708.04301692 | Eh |
| One Electron Energy | -4779.79112657 | Eh |
| Two Electron Energy | 2071.74810965 | Eh |
| Potential Energy | -1909.97139210 | Eh |
| Kinetic Energy | 952.89353321 | Eh |
| Virial Ratio | 2.00439118 | |
| Dispersion correction | -0.021769363 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.23460 | 14.40522 | 1.17062 |
| y | 4.95600 | -3.72574 | 1.23027 |
| z | 8.14205 | -7.46241 | 0.67964 |
| μ [Debye] | 4.64935 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07785888 | Eh |
| Final Single Point Energy | -957.09962824 | |
| CPCM Dielectric | -0.04011888 | Eh |
| Nuclear Repulsion | 1750.96515804 | Eh |
| Dispersion correction | -0.021769363 | Eh |
Report data
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