GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF3_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430240 |
| 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 | 1.215016 |
| O2 | C21 | 1.430999 |
| O2 | C19 | 1.319952 |
| O3 | C19 | 1.207865 |
| N4 | C6 | 1.459499 |
| N4 | C12 | 1.273838 |
| N5 | H32 | 1.011476 |
| N5 | C8 | 1.360236 |
| N5 | C12 | 1.387042 |
| C6 | C9 | 1.528186 |
| C6 | C7 | 1.546306 |
| C6 | C8 | 1.523984 |
| C7 | H22 | 1.094741 |
| C7 | C11 | 1.524799 |
| C7 | C10 | 1.524620 |
| C9 | H25 | 1.090428 |
| C9 | H23 | 1.088568 |
| C9 | H24 | 1.090047 |
| C10 | H27 | 1.089810 |
| C10 | H28 | 1.090683 |
| C10 | H26 | 1.089332 |
| C11 | H29 | 1.092520 |
| C11 | H31 | 1.089315 |
| C11 | H30 | 1.090573 |
| C12 | C13 | 1.471466 |
| C13 | C15 | 1.391133 |
| C13 | C14 | 1.398859 |
| C14 | C16 | 1.389722 |
| C14 | C19 | 1.487187 |
| C15 | C18 | 1.383935 |
| C15 | H33 | 1.081364 |
| C16 | H34 | 1.083157 |
| C16 | C17 | 1.390160 |
| C17 | C20 | 1.496660 |
| C17 | C18 | 1.391896 |
| C18 | H35 | 1.082854 |
| C20 | H37 | 1.089395 |
| C20 | H36 | 1.088948 |
| C20 | H38 | 1.091816 |
| C21 | H41 | 1.089352 |
| C21 | H39 | 1.085076 |
| C21 | H40 | 1.088640 |
Solvation input
| CPCM Dielectric | -0.03999806Eh |
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 | -957.07775330 | Eh |
| Nuclear Repulsion | 1747.67041998 | Eh |
| Electronic Energy | -2704.74817328 | Eh |
| One Electron Energy | -4773.21706764 | Eh |
| Two Electron Energy | 2068.46889436 | Eh |
| Potential Energy | -1909.97482646 | Eh |
| Kinetic Energy | 952.89707317 | Eh |
| Virial Ratio | 2.00438734 | |
| Dispersion correction | -0.021765611 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.24088 | 11.61690 | 1.37602 |
| y | -1.83633 | 0.82115 | -1.01518 |
| z | -8.21929 | 7.45602 | -0.76327 |
| μ [Debye] | 4.75973 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0777533 | Eh |
| Final Single Point Energy | -957.09951891 | |
| CPCM Dielectric | -0.03999806 | Eh |
| Nuclear Repulsion | 1747.67041998 | Eh |
| Dispersion correction | -0.021765611 | Eh |
Report data
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