GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF22_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430241 |
| 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 | 1.214594 |
| O2 | C19 | 1.319084 |
| O2 | C21 | 1.431437 |
| O3 | C19 | 1.206956 |
| N4 | C12 | 1.274764 |
| N4 | C6 | 1.455451 |
| N5 | C12 | 1.387235 |
| N5 | H32 | 1.010838 |
| N5 | C8 | 1.359493 |
| C6 | C8 | 1.523001 |
| C6 | C9 | 1.527367 |
| C6 | C7 | 1.547865 |
| C7 | C10 | 1.525720 |
| C7 | H22 | 1.095053 |
| C7 | C11 | 1.523336 |
| C9 | H23 | 1.088252 |
| C9 | H25 | 1.090034 |
| C9 | H24 | 1.090722 |
| C10 | H27 | 1.091002 |
| C10 | H28 | 1.090702 |
| C10 | H26 | 1.090753 |
| C11 | H31 | 1.091006 |
| C11 | H29 | 1.090799 |
| C11 | H30 | 1.089721 |
| C12 | C13 | 1.463602 |
| C13 | C15 | 1.390996 |
| C13 | C14 | 1.399027 |
| C14 | C16 | 1.384833 |
| C14 | C19 | 1.493788 |
| C15 | C18 | 1.385610 |
| C15 | H33 | 1.082114 |
| C16 | H34 | 1.083995 |
| C16 | C17 | 1.394502 |
| C17 | C18 | 1.389292 |
| C17 | C20 | 1.496425 |
| C18 | H35 | 1.082500 |
| C20 | H37 | 1.091438 |
| C20 | H36 | 1.088603 |
| C20 | H38 | 1.090119 |
| C21 | H41 | 1.085911 |
| C21 | H40 | 1.090214 |
| C21 | H39 | 1.089466 |
Solvation input
| CPCM Dielectric | -0.04482490Eh |
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 | -957.07792627 | Eh |
| Nuclear Repulsion | 1750.71042110 | Eh |
| Electronic Energy | -2707.78834737 | Eh |
| One Electron Energy | -4780.43396903 | Eh |
| Two Electron Energy | 2072.64562166 | Eh |
| Potential Energy | -1909.96897990 | Eh |
| Kinetic Energy | 952.89105363 | Eh |
| Virial Ratio | 2.00439386 | |
| Dispersion correction | -0.021325110 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.75908 | 5.26139 | 2.50232 |
| y | 8.29155 | -9.13392 | -0.84237 |
| z | -4.96275 | 4.39385 | -0.56891 |
| μ [Debye] | 6.86513 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07792627 | Eh |
| Final Single Point Energy | -957.09925138 | |
| CPCM Dielectric | -0.0448249 | Eh |
| Nuclear Repulsion | 1750.7104211 | Eh |
| Dispersion correction | -0.021325110 | Eh |
Report data
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