GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF12_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430162 |
| 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 | 1.214716 |
| O2 | C21 | 1.431061 |
| O2 | C19 | 1.320364 |
| O3 | C19 | 1.208593 |
| N4 | C12 | 1.273732 |
| N4 | C6 | 1.457042 |
| N5 | C12 | 1.387853 |
| N5 | C8 | 1.359572 |
| N5 | H32 | 1.011524 |
| C6 | C9 | 1.529509 |
| C6 | C7 | 1.542753 |
| C6 | C8 | 1.523543 |
| C7 | C10 | 1.524877 |
| C7 | H22 | 1.095138 |
| C7 | C11 | 1.523633 |
| C9 | H23 | 1.088174 |
| C9 | H24 | 1.090921 |
| C9 | H25 | 1.090129 |
| C10 | H27 | 1.090769 |
| C10 | H28 | 1.090600 |
| C10 | H26 | 1.091414 |
| C11 | H31 | 1.090386 |
| C11 | H30 | 1.089733 |
| C11 | H29 | 1.090834 |
| C12 | C13 | 1.472915 |
| C13 | C15 | 1.390703 |
| C13 | C14 | 1.398672 |
| C14 | C19 | 1.485048 |
| C14 | C17 | 1.390805 |
| C15 | H33 | 1.082501 |
| C15 | C16 | 1.390629 |
| C16 | C20 | 1.496645 |
| C16 | C18 | 1.392316 |
| C17 | H34 | 1.082074 |
| C17 | C18 | 1.382891 |
| C18 | H35 | 1.082847 |
| C20 | H36 | 1.089664 |
| C20 | H38 | 1.088710 |
| C20 | H37 | 1.091570 |
| C21 | H40 | 1.085368 |
| C21 | H41 | 1.089078 |
| C21 | H39 | 1.089804 |
Solvation input
| CPCM Dielectric | -0.04050540Eh |
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 | -957.07865074 | Eh |
| Nuclear Repulsion | 1752.70376661 | Eh |
| Electronic Energy | -2709.78241735 | Eh |
| One Electron Energy | -4783.25615800 | Eh |
| Two Electron Energy | 2073.47374065 | Eh |
| Potential Energy | -1909.96937468 | Eh |
| Kinetic Energy | 952.89072394 | Eh |
| Virial Ratio | 2.00439497 | |
| Dispersion correction | -0.021684932 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.73450 | 12.89424 | 1.15974 |
| y | 6.72868 | -5.53560 | 1.19307 |
| z | 10.43049 | -9.69826 | 0.73223 |
| μ [Debye] | 4.62061 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07865074 | Eh |
| Final Single Point Energy | -957.10033567 | |
| CPCM Dielectric | -0.0405054 | Eh |
| Nuclear Repulsion | 1752.70376661 | Eh |
| Dispersion correction | -0.021684932 | Eh |
Report data
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