GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF50_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430154 |
| 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 | 1.215182 |
| O2 | C21 | 1.430186 |
| O2 | C19 | 1.320891 |
| O3 | C19 | 1.210167 |
| N4 | C12 | 1.271994 |
| N4 | C6 | 1.458640 |
| N5 | C12 | 1.384696 |
| N5 | H32 | 1.011065 |
| N5 | C8 | 1.358721 |
| C6 | C8 | 1.523861 |
| C6 | C9 | 1.527423 |
| C6 | C7 | 1.543077 |
| C7 | C11 | 1.523556 |
| C7 | C10 | 1.525182 |
| C7 | H22 | 1.095043 |
| C9 | H24 | 1.088320 |
| C9 | H23 | 1.090586 |
| C9 | H25 | 1.090982 |
| C10 | H28 | 1.090907 |
| C10 | H27 | 1.091275 |
| C10 | H26 | 1.090596 |
| C11 | H30 | 1.091385 |
| C11 | H29 | 1.090803 |
| C11 | H31 | 1.089954 |
| C12 | C13 | 1.477818 |
| C13 | C15 | 1.387752 |
| C13 | C14 | 1.396729 |
| C14 | C17 | 1.392837 |
| C14 | C19 | 1.481960 |
| C15 | H33 | 1.083724 |
| C15 | C16 | 1.392155 |
| C16 | C18 | 1.392363 |
| C16 | C20 | 1.496003 |
| C17 | H34 | 1.081061 |
| C17 | C18 | 1.383199 |
| C18 | H35 | 1.082817 |
| C20 | H36 | 1.089627 |
| C20 | H38 | 1.088855 |
| C20 | H37 | 1.091825 |
| C21 | H39 | 1.089852 |
| C21 | H41 | 1.089614 |
| C21 | H40 | 1.085912 |
Solvation input
| CPCM Dielectric | -0.04197747Eh |
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 | -957.07896605 | Eh |
| Nuclear Repulsion | 1730.84769185 | Eh |
| Electronic Energy | -2687.92665789 | Eh |
| One Electron Energy | -4740.74274942 | Eh |
| Two Electron Energy | 2052.81609153 | Eh |
| Potential Energy | -1909.97015995 | Eh |
| Kinetic Energy | 952.89119390 | Eh |
| Virial Ratio | 2.00439481 | |
| Dispersion correction | -0.020362510 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -8.31077 | 11.10628 | 2.79552 |
| y | 7.47891 | -6.31423 | 1.16468 |
| z | -8.56110 | 8.11637 | -0.44473 |
| μ [Debye] | 7.78022 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07896605 | Eh |
| Final Single Point Energy | -957.09932856 | |
| CPCM Dielectric | -0.04197747 | Eh |
| Nuclear Repulsion | 1730.84769185 | Eh |
| Dispersion correction | -0.020362510 | Eh |
Report data
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