GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF68_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430149 |
| 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 | 1.214532 |
| O2 | C21 | 1.431625 |
| O2 | C19 | 1.320524 |
| O3 | C19 | 1.208621 |
| N4 | C12 | 1.273063 |
| N4 | C6 | 1.456596 |
| N5 | C12 | 1.384551 |
| N5 | H32 | 1.011334 |
| N5 | C8 | 1.360287 |
| C6 | C9 | 1.528801 |
| C6 | C8 | 1.524051 |
| C6 | C7 | 1.543482 |
| C7 | H22 | 1.094944 |
| C7 | C10 | 1.525229 |
| C7 | C11 | 1.522975 |
| C9 | H24 | 1.088367 |
| C9 | H23 | 1.090389 |
| C9 | H25 | 1.090742 |
| C10 | H26 | 1.090936 |
| C10 | H27 | 1.090688 |
| C10 | H28 | 1.090690 |
| C11 | H29 | 1.090452 |
| C11 | H30 | 1.091005 |
| C11 | H31 | 1.089878 |
| C12 | C13 | 1.469540 |
| C13 | C15 | 1.390017 |
| C13 | C14 | 1.394996 |
| C14 | C17 | 1.390511 |
| C14 | C19 | 1.487078 |
| C15 | C16 | 1.391155 |
| C15 | H33 | 1.083687 |
| C16 | C18 | 1.393063 |
| C16 | C20 | 1.496902 |
| C17 | H34 | 1.081956 |
| C17 | C18 | 1.384221 |
| C18 | H35 | 1.083026 |
| C20 | H37 | 1.090676 |
| C20 | H38 | 1.088612 |
| C20 | H36 | 1.090934 |
| C21 | H39 | 1.089581 |
| C21 | H41 | 1.085710 |
| C21 | H40 | 1.089443 |
Solvation input
| CPCM Dielectric | -0.04363079Eh |
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 | -957.07840110 | Eh |
| Nuclear Repulsion | 1737.90470832 | Eh |
| Electronic Energy | -2694.98310942 | Eh |
| One Electron Energy | -4754.80159088 | Eh |
| Two Electron Energy | 2059.81848147 | Eh |
| Potential Energy | -1909.97385055 | Eh |
| Kinetic Energy | 952.89544945 | Eh |
| Virial Ratio | 2.00438973 | |
| Dispersion correction | -0.020476639 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.43320 | 9.86304 | 2.42984 |
| y | 0.69226 | 0.29378 | 0.98604 |
| z | -10.91258 | 9.86992 | -1.04267 |
| μ [Debye] | 7.17290 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0784011 | Eh |
| Final Single Point Energy | -957.09887774 | |
| CPCM Dielectric | -0.04363079 | Eh |
| Nuclear Repulsion | 1737.90470832 | Eh |
| Dispersion correction | -0.020476639 | Eh |
Report data
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