GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF92_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430145 |
| 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 | 1.214829 |
| O2 | C21 | 1.430924 |
| O2 | C19 | 1.320302 |
| O3 | C19 | 1.207479 |
| N4 | C12 | 1.274497 |
| N4 | C6 | 1.457025 |
| N5 | C12 | 1.386795 |
| N5 | H32 | 1.010988 |
| N5 | C8 | 1.359631 |
| C6 | C9 | 1.528969 |
| C6 | C8 | 1.522793 |
| C6 | C7 | 1.544716 |
| C7 | C11 | 1.523567 |
| C7 | H22 | 1.094958 |
| C7 | C10 | 1.525282 |
| C9 | H24 | 1.088459 |
| C9 | H23 | 1.090295 |
| C9 | H25 | 1.090879 |
| C10 | H26 | 1.091139 |
| C10 | H27 | 1.089562 |
| C10 | H28 | 1.090732 |
| C11 | H29 | 1.090896 |
| C11 | H31 | 1.090436 |
| C11 | H30 | 1.091614 |
| C12 | C13 | 1.466941 |
| C13 | C15 | 1.393027 |
| C13 | C14 | 1.396319 |
| C14 | C17 | 1.389012 |
| C14 | C19 | 1.490342 |
| C15 | C16 | 1.389928 |
| C15 | H33 | 1.083243 |
| C16 | C18 | 1.391759 |
| C16 | C20 | 1.496924 |
| C17 | H34 | 1.082581 |
| C17 | C18 | 1.384311 |
| C18 | H35 | 1.083027 |
| C20 | H36 | 1.090059 |
| C20 | H37 | 1.091345 |
| C20 | H38 | 1.088871 |
| C21 | H40 | 1.085894 |
| C21 | H39 | 1.089844 |
| C21 | H41 | 1.089241 |
Solvation input
| CPCM Dielectric | -0.04611837Eh |
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 | -957.07774334 | Eh |
| Nuclear Repulsion | 1758.48225549 | Eh |
| Electronic Energy | -2715.55999884 | Eh |
| One Electron Energy | -4795.37936858 | Eh |
| Two Electron Energy | 2079.81936975 | Eh |
| Potential Energy | -1909.96633206 | Eh |
| Kinetic Energy | 952.88858872 | Eh |
| Virial Ratio | 2.00439627 | |
| Dispersion correction | -0.021929271 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.13430 | 8.86538 | 1.73108 |
| y | -5.60669 | 6.03412 | 0.42743 |
| z | 0.83252 | -2.30768 | -1.47516 |
| μ [Debye] | 5.88218 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07774334 | Eh |
| Final Single Point Energy | -957.09967262 | |
| CPCM Dielectric | -0.04611837 | Eh |
| Nuclear Repulsion | 1758.48225549 | Eh |
| Dispersion correction | -0.021929271 | Eh |
Report data
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