GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF34_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430183 |
| 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 | 1.211578 |
| O2 | C21 | 1.428989 |
| O2 | C19 | 1.320730 |
| O3 | C19 | 1.205354 |
| N4 | C12 | 1.270876 |
| N4 | C6 | 1.458035 |
| N5 | C12 | 1.384271 |
| N5 | H32 | 1.010856 |
| N5 | C8 | 1.364410 |
| C6 | C9 | 1.528141 |
| C6 | C7 | 1.548148 |
| C6 | C8 | 1.527493 |
| C7 | H22 | 1.094883 |
| C7 | C10 | 1.524863 |
| C7 | C11 | 1.525416 |
| C9 | H23 | 1.090148 |
| C9 | H25 | 1.088518 |
| C9 | H24 | 1.090176 |
| C10 | H27 | 1.090943 |
| C10 | H28 | 1.089901 |
| C10 | H26 | 1.090368 |
| C11 | H31 | 1.090329 |
| C11 | H29 | 1.092531 |
| C11 | H30 | 1.090825 |
| C12 | C13 | 1.468916 |
| C13 | C15 | 1.390888 |
| C13 | C14 | 1.395309 |
| C14 | C17 | 1.389856 |
| C14 | C19 | 1.489637 |
| C15 | H33 | 1.084008 |
| C15 | C16 | 1.390883 |
| C16 | C20 | 1.497677 |
| C16 | C18 | 1.392308 |
| C17 | H34 | 1.082418 |
| C17 | C18 | 1.384572 |
| C18 | H35 | 1.083475 |
| C20 | H37 | 1.089048 |
| C20 | H38 | 1.091907 |
| C20 | H36 | 1.090462 |
| C21 | H39 | 1.090119 |
| C21 | H41 | 1.086196 |
| C21 | H40 | 1.090016 |
Solvation input
| CPCM Dielectric | -0.03537747Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.08194127 | Eh |
| Nuclear Repulsion | 1733.21629248 | Eh |
| Electronic Energy | -2690.29823376 | Eh |
| One Electron Energy | -4745.31444600 | Eh |
| Two Electron Energy | 2055.01621224 | Eh |
| Potential Energy | -1909.97915064 | Eh |
| Kinetic Energy | 952.89720936 | Eh |
| Virial Ratio | 2.00439159 | |
| Dispersion correction | -0.020444874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.57183 | 11.84285 | 2.27103 |
| y | 2.23891 | -1.26886 | 0.97005 |
| z | -8.62163 | 7.67023 | -0.95140 |
| μ [Debye] | 6.72676 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08194127 | Eh |
| Final Single Point Energy | -957.10238615 | |
| CPCM Dielectric | -0.03537747 | Eh |
| Nuclear Repulsion | 1733.21629248 | Eh |
| Dispersion correction | -0.020444874 | Eh |
Report data
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