GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF60_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430151 |
| 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 | 1.214663 |
| O2 | C21 | 1.431188 |
| O2 | C19 | 1.320492 |
| O3 | C19 | 1.209347 |
| N4 | C12 | 1.272735 |
| N4 | C6 | 1.457522 |
| N5 | C12 | 1.383811 |
| N5 | H32 | 1.011175 |
| N5 | C8 | 1.360263 |
| C6 | C9 | 1.528635 |
| C6 | C7 | 1.543165 |
| C6 | C8 | 1.524763 |
| C7 | C10 | 1.525477 |
| C7 | H22 | 1.095176 |
| C7 | C11 | 1.523572 |
| C9 | H24 | 1.090275 |
| C9 | H23 | 1.090669 |
| C9 | H25 | 1.088345 |
| C10 | H26 | 1.091409 |
| C10 | H27 | 1.091012 |
| C10 | H28 | 1.090685 |
| C11 | H30 | 1.090948 |
| C11 | H29 | 1.090474 |
| C11 | H31 | 1.089743 |
| C12 | C13 | 1.472232 |
| C13 | C15 | 1.388245 |
| C13 | C14 | 1.395585 |
| C14 | C17 | 1.390593 |
| C14 | C19 | 1.484664 |
| C15 | H33 | 1.083791 |
| C15 | C16 | 1.392045 |
| C16 | C20 | 1.496625 |
| C16 | C18 | 1.392425 |
| C17 | H34 | 1.081750 |
| C17 | C18 | 1.384601 |
| C18 | H35 | 1.082903 |
| C20 | H38 | 1.088834 |
| C20 | H36 | 1.089544 |
| C20 | H37 | 1.091725 |
| C21 | H41 | 1.089725 |
| C21 | H40 | 1.085741 |
| C21 | H39 | 1.089414 |
Solvation input
| CPCM Dielectric | -0.04271304Eh |
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 | -957.07857541 | Eh |
| Nuclear Repulsion | 1736.17508267 | Eh |
| Electronic Energy | -2693.25365808 | Eh |
| One Electron Energy | -4751.38390934 | Eh |
| Two Electron Energy | 2058.13025126 | Eh |
| Potential Energy | -1909.97459180 | Eh |
| Kinetic Energy | 952.89601639 | Eh |
| Virial Ratio | 2.00438931 | |
| Dispersion correction | -0.020478741 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.94025 | 10.48012 | 2.53988 |
| y | 3.35591 | -2.26277 | 1.09314 |
| z | -10.58205 | 9.72477 | -0.85728 |
| μ [Debye] | 7.35843 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07857541 | Eh |
| Final Single Point Energy | -957.09905415 | |
| CPCM Dielectric | -0.04271304 | Eh |
| Nuclear Repulsion | 1736.17508267 | Eh |
| Dispersion correction | -0.020478741 | Eh |
Report data
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