GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF23_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430259 |
| 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 | 1.211113 |
| O2 | C21 | 1.429944 |
| O2 | C19 | 1.318999 |
| O3 | C19 | 1.204081 |
| N4 | C12 | 1.272978 |
| N4 | C6 | 1.454620 |
| N5 | C12 | 1.386514 |
| N5 | H32 | 1.010506 |
| N5 | C8 | 1.363204 |
| C6 | C8 | 1.526164 |
| C6 | C9 | 1.529857 |
| C6 | C7 | 1.545715 |
| C7 | H22 | 1.095322 |
| C7 | C10 | 1.525503 |
| C7 | C11 | 1.523995 |
| C9 | H24 | 1.088576 |
| C9 | H23 | 1.090454 |
| C9 | H25 | 1.091146 |
| C10 | H27 | 1.090565 |
| C10 | H28 | 1.091161 |
| C10 | H26 | 1.091531 |
| C11 | H29 | 1.091282 |
| C11 | H30 | 1.091200 |
| C11 | H31 | 1.090067 |
| C12 | C13 | 1.464690 |
| C13 | C15 | 1.391054 |
| C13 | C14 | 1.398128 |
| C14 | C16 | 1.385047 |
| C14 | C19 | 1.495609 |
| C15 | C18 | 1.385084 |
| C15 | H33 | 1.082540 |
| C16 | H34 | 1.084248 |
| C16 | C17 | 1.394183 |
| C17 | C20 | 1.497073 |
| C17 | C18 | 1.389975 |
| C18 | H35 | 1.082854 |
| C20 | H38 | 1.090061 |
| C20 | H37 | 1.089227 |
| C20 | H36 | 1.092152 |
| C21 | H39 | 1.087359 |
| C21 | H40 | 1.089447 |
| C21 | H41 | 1.087985 |
Solvation input
| CPCM Dielectric | -0.03587851Eh |
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 | -957.08098029 | Eh |
| Nuclear Repulsion | 1751.00085017 | Eh |
| Electronic Energy | -2708.08183046 | Eh |
| One Electron Energy | -4780.90371928 | Eh |
| Two Electron Energy | 2072.82188882 | Eh |
| Potential Energy | -1909.97475904 | Eh |
| Kinetic Energy | 952.89377875 | Eh |
| Virial Ratio | 2.00439420 | |
| Dispersion correction | -0.021321675 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.91508 | 5.20596 | 2.29088 |
| y | 7.99561 | -8.79332 | -0.79771 |
| z | -5.84671 | 5.23756 | -0.60914 |
| μ [Debye] | 6.35731 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08098029 | Eh |
| Final Single Point Energy | -957.10230196 | |
| CPCM Dielectric | -0.03587851 | Eh |
| Nuclear Repulsion | 1751.00085017 | Eh |
| Dispersion correction | -0.021321675 | Eh |
Report data
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