GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF28_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430184 |
| 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 | 1.211668 |
| O2 | C21 | 1.428774 |
| O2 | C19 | 1.320629 |
| O3 | C19 | 1.206528 |
| N4 | C12 | 1.269507 |
| N4 | C6 | 1.460299 |
| N5 | C12 | 1.383334 |
| N5 | H32 | 1.010901 |
| N5 | C8 | 1.364025 |
| C6 | C8 | 1.527814 |
| C6 | C9 | 1.527816 |
| C6 | C7 | 1.548021 |
| C7 | H22 | 1.095229 |
| C7 | C11 | 1.525545 |
| C7 | C10 | 1.524794 |
| C9 | H23 | 1.090482 |
| C9 | H25 | 1.088921 |
| C9 | H24 | 1.090191 |
| C10 | H27 | 1.089663 |
| C10 | H28 | 1.090524 |
| C10 | H26 | 1.091330 |
| C11 | H29 | 1.092856 |
| C11 | H31 | 1.090766 |
| C11 | H30 | 1.091265 |
| C12 | C13 | 1.474473 |
| C13 | C15 | 1.389470 |
| C13 | C14 | 1.395127 |
| C14 | C17 | 1.391745 |
| C14 | C19 | 1.485455 |
| C15 | H33 | 1.084054 |
| C15 | C16 | 1.391075 |
| C16 | C18 | 1.393095 |
| C16 | C20 | 1.497229 |
| C17 | H34 | 1.082002 |
| C17 | C18 | 1.383611 |
| C18 | H35 | 1.083437 |
| C20 | H38 | 1.091235 |
| C20 | H37 | 1.088993 |
| C20 | H36 | 1.091225 |
| C21 | H41 | 1.090160 |
| C21 | H40 | 1.090034 |
| C21 | H39 | 1.086532 |
Solvation input
| CPCM Dielectric | -0.03434578Eh |
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 | -957.08160011 | Eh |
| Nuclear Repulsion | 1730.54973897 | Eh |
| Electronic Energy | -2687.63133908 | Eh |
| One Electron Energy | -4740.04158762 | Eh |
| Two Electron Energy | 2052.41024854 | Eh |
| Potential Energy | -1909.97320089 | Eh |
| Kinetic Energy | 952.89160078 | Eh |
| Virial Ratio | 2.00439714 | |
| Dispersion correction | -0.020504542 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.89260 | 12.39665 | 2.50405 |
| y | 5.08455 | -4.07105 | 1.01350 |
| z | -7.14682 | 6.52497 | -0.62185 |
| μ [Debye] | 7.04594 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.08160011 | Eh |
| Final Single Point Energy | -957.10210465 | |
| CPCM Dielectric | -0.03434578 | Eh |
| Nuclear Repulsion | 1730.54973897 | Eh |
| Dispersion correction | -0.020504542 | Eh |
Report data
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