GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF58_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430229 |
| 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 | 1.216066 |
| O2 | C19 | 1.320580 |
| O2 | C21 | 1.429996 |
| O3 | C19 | 1.210124 |
| N4 | C6 | 1.456349 |
| N4 | C12 | 1.273304 |
| N5 | H32 | 1.011069 |
| N5 | C12 | 1.386645 |
| N5 | C8 | 1.357368 |
| C6 | C9 | 1.528126 |
| C6 | C8 | 1.523838 |
| C6 | C7 | 1.543433 |
| C7 | H22 | 1.095303 |
| C7 | C10 | 1.525877 |
| C7 | C11 | 1.523712 |
| C9 | H25 | 1.091187 |
| C9 | H23 | 1.090294 |
| C9 | H24 | 1.088457 |
| C10 | H28 | 1.091570 |
| C10 | H26 | 1.091756 |
| C10 | H27 | 1.090886 |
| C11 | H29 | 1.091196 |
| C11 | H31 | 1.091116 |
| C11 | H30 | 1.089924 |
| C12 | C13 | 1.474234 |
| C13 | C15 | 1.389367 |
| C13 | C14 | 1.398985 |
| C14 | C16 | 1.391712 |
| C14 | C19 | 1.484700 |
| C15 | C18 | 1.385047 |
| C15 | H33 | 1.082155 |
| C16 | H34 | 1.082195 |
| C16 | C17 | 1.390456 |
| C17 | C20 | 1.497452 |
| C17 | C18 | 1.391527 |
| C18 | H35 | 1.083106 |
| C20 | H38 | 1.091690 |
| C20 | H37 | 1.088945 |
| C20 | H36 | 1.089583 |
| C21 | H41 | 1.089539 |
| C21 | H39 | 1.086043 |
| C21 | H40 | 1.089630 |
Solvation input
| CPCM Dielectric | -0.04365290Eh |
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 | -957.07910549 | Eh |
| Nuclear Repulsion | 1725.01263869 | Eh |
| Electronic Energy | -2682.09174417 | Eh |
| One Electron Energy | -4728.83000670 | Eh |
| Two Electron Energy | 2046.73826253 | Eh |
| Potential Energy | -1909.96094949 | Eh |
| Kinetic Energy | 952.88184400 | Eh |
| Virial Ratio | 2.00440481 | |
| Dispersion correction | -0.020224465 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.00729 | 9.15797 | 3.15068 |
| y | -9.11042 | 8.51685 | -0.59358 |
| z | 0.61186 | -1.37221 | -0.76035 |
| μ [Debye] | 8.37531 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07910549 | Eh |
| Final Single Point Energy | -957.09932995 | |
| CPCM Dielectric | -0.0436529 | Eh |
| Nuclear Repulsion | 1725.01263869 | Eh |
| Dispersion correction | -0.020224465 | Eh |
Report data
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