GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF28_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430160 |
| 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 | 1.215094 |
| O2 | C21 | 1.430636 |
| O2 | C19 | 1.320609 |
| O3 | C19 | 1.209465 |
| N4 | C12 | 1.272667 |
| N4 | C6 | 1.460823 |
| N5 | C12 | 1.383312 |
| N5 | H32 | 1.011240 |
| N5 | C8 | 1.360703 |
| C6 | C8 | 1.524390 |
| C6 | C9 | 1.527268 |
| C6 | C7 | 1.546918 |
| C7 | H22 | 1.094618 |
| C7 | C11 | 1.525654 |
| C7 | C10 | 1.524616 |
| C9 | H23 | 1.090197 |
| C9 | H25 | 1.088735 |
| C9 | H24 | 1.090196 |
| C10 | H27 | 1.089478 |
| C10 | H28 | 1.090167 |
| C10 | H26 | 1.090999 |
| C11 | H29 | 1.092456 |
| C11 | H31 | 1.090553 |
| C11 | H30 | 1.090614 |
| C12 | C13 | 1.473503 |
| C13 | C15 | 1.389336 |
| C13 | C14 | 1.395261 |
| C14 | C17 | 1.391958 |
| C14 | C19 | 1.484251 |
| C15 | H33 | 1.083686 |
| C15 | C16 | 1.391114 |
| C16 | C18 | 1.393135 |
| C16 | C20 | 1.496782 |
| C17 | H34 | 1.081611 |
| C17 | C18 | 1.383460 |
| C18 | H35 | 1.083010 |
| C20 | H38 | 1.090788 |
| C20 | H37 | 1.088554 |
| C20 | H36 | 1.090788 |
| C21 | H41 | 1.089469 |
| C21 | H40 | 1.089647 |
| C21 | H39 | 1.085777 |
Solvation input
| CPCM Dielectric | -0.04221548Eh |
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 | -957.07833235 | Eh |
| Nuclear Repulsion | 1730.41951334 | Eh |
| Electronic Energy | -2687.49784569 | Eh |
| One Electron Energy | -4739.88948202 | Eh |
| Two Electron Energy | 2052.39163632 | Eh |
| Potential Energy | -1909.96751547 | Eh |
| Kinetic Energy | 952.88918312 | Eh |
| Virial Ratio | 2.00439626 | |
| Dispersion correction | -0.020516191 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.01071 | 12.66316 | 2.65245 |
| y | 5.14396 | -4.02037 | 1.12360 |
| z | -7.05789 | 6.37477 | -0.68312 |
| μ [Debye] | 7.52501 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07833235 | Eh |
| Final Single Point Energy | -957.09884854 | |
| CPCM Dielectric | -0.04221548 | Eh |
| Nuclear Repulsion | 1730.41951334 | Eh |
| Dispersion correction | -0.020516191 | Eh |
Report data
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