GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF18_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430161 |
| 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 | 1.215321 |
| O2 | C19 | 1.321198 |
| O2 | C21 | 1.428761 |
| O3 | C19 | 1.208547 |
| N4 | C12 | 1.272873 |
| N4 | C6 | 1.457124 |
| N5 | C12 | 1.387335 |
| N5 | C8 | 1.358105 |
| N5 | H32 | 1.011419 |
| C6 | C9 | 1.527476 |
| C6 | C8 | 1.523755 |
| C6 | C7 | 1.544772 |
| C7 | C10 | 1.525653 |
| C7 | C11 | 1.523444 |
| C7 | H22 | 1.095102 |
| C9 | H23 | 1.091427 |
| C9 | H25 | 1.088176 |
| C9 | H24 | 1.090152 |
| C10 | H26 | 1.091254 |
| C10 | H27 | 1.091346 |
| C10 | H28 | 1.090705 |
| C11 | H31 | 1.090817 |
| C11 | H30 | 1.090566 |
| C11 | H29 | 1.089612 |
| C12 | C13 | 1.474067 |
| C13 | C15 | 1.388007 |
| C13 | C14 | 1.399888 |
| C14 | C17 | 1.389928 |
| C14 | C19 | 1.483627 |
| C15 | C16 | 1.392931 |
| C15 | H33 | 1.083086 |
| C16 | C20 | 1.496317 |
| C16 | C18 | 1.391473 |
| C17 | H34 | 1.082016 |
| C17 | C18 | 1.384340 |
| C18 | H35 | 1.082780 |
| C20 | H37 | 1.089025 |
| C20 | H36 | 1.089065 |
| C20 | H38 | 1.091994 |
| C21 | H41 | 1.085597 |
| C21 | H39 | 1.089619 |
| C21 | H40 | 1.089249 |
Solvation input
| CPCM Dielectric | -0.04222862Eh |
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 | -957.07868237 | Eh |
| Nuclear Repulsion | 1750.58574849 | Eh |
| Electronic Energy | -2707.66443086 | Eh |
| One Electron Energy | -4778.93772615 | Eh |
| Two Electron Energy | 2071.27329529 | Eh |
| Potential Energy | -1909.97577450 | Eh |
| Kinetic Energy | 952.89709213 | Eh |
| Virial Ratio | 2.00438829 | |
| Dispersion correction | -0.021519217 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -13.80196 | 14.73057 | 0.92861 |
| y | 12.73770 | -11.21013 | 1.52756 |
| z | -1.36355 | 1.26124 | -0.10231 |
| μ [Debye] | 4.55133 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07868237 | Eh |
| Final Single Point Energy | -957.10020159 | |
| CPCM Dielectric | -0.04222862 | Eh |
| Nuclear Repulsion | 1750.58574849 | Eh |
| Dispersion correction | -0.021519217 | Eh |
Report data
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