GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF69_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430148 |
| 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 | 1.214865 |
| O2 | C21 | 1.429649 |
| O2 | C19 | 1.320772 |
| O3 | C19 | 1.207769 |
| N4 | C12 | 1.273701 |
| N4 | C6 | 1.457461 |
| N5 | C12 | 1.384855 |
| N5 | H32 | 1.011068 |
| N5 | C8 | 1.361108 |
| C6 | C7 | 1.546868 |
| C6 | C9 | 1.528007 |
| C6 | C8 | 1.523926 |
| C7 | C11 | 1.525735 |
| C7 | C10 | 1.524219 |
| C7 | H22 | 1.094611 |
| C9 | H23 | 1.090196 |
| C9 | H25 | 1.088831 |
| C9 | H24 | 1.090648 |
| C10 | H26 | 1.090978 |
| C10 | H27 | 1.089503 |
| C10 | H28 | 1.090012 |
| C11 | H31 | 1.090148 |
| C11 | H29 | 1.092550 |
| C11 | H30 | 1.090605 |
| C12 | C13 | 1.465204 |
| C13 | C15 | 1.392070 |
| C13 | C14 | 1.396331 |
| C14 | C17 | 1.388725 |
| C14 | C19 | 1.489765 |
| C15 | H33 | 1.083367 |
| C15 | C16 | 1.390034 |
| C16 | C20 | 1.497268 |
| C16 | C18 | 1.392434 |
| C17 | H34 | 1.082375 |
| C17 | C18 | 1.384736 |
| C18 | H35 | 1.083025 |
| C20 | H36 | 1.088648 |
| C20 | H37 | 1.090316 |
| C20 | H38 | 1.091110 |
| C21 | H39 | 1.089792 |
| C21 | H40 | 1.085715 |
| C21 | H41 | 1.089744 |
Solvation input
| CPCM Dielectric | -0.04529255Eh |
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 | -957.07773007 | Eh |
| Nuclear Repulsion | 1747.09236319 | Eh |
| Electronic Energy | -2704.17009326 | Eh |
| One Electron Energy | -4772.64243775 | Eh |
| Two Electron Energy | 2068.47234449 | Eh |
| Potential Energy | -1909.97746042 | Eh |
| Kinetic Energy | 952.89973036 | Eh |
| Virial Ratio | 2.00438451 | |
| Dispersion correction | -0.021202548 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -11.38470 | 12.95064 | 1.56594 |
| y | 1.11345 | 0.07385 | 1.18730 |
| z | -3.19802 | 4.11209 | 0.91408 |
| μ [Debye] | 5.50895 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07773007 | Eh |
| Final Single Point Energy | -957.09893262 | |
| CPCM Dielectric | -0.04529255 | Eh |
| Nuclear Repulsion | 1747.09236319 | Eh |
| Dispersion correction | -0.021202548 | Eh |
Report data
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