GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF17_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430242 |
| 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 | 1.215351 |
| O2 | C19 | 1.320544 |
| O2 | C21 | 1.429887 |
| O3 | C19 | 1.207960 |
| N4 | C12 | 1.273038 |
| N4 | C6 | 1.457011 |
| N5 | C12 | 1.387780 |
| N5 | C8 | 1.358043 |
| N5 | H32 | 1.011414 |
| C6 | C9 | 1.527170 |
| C6 | C8 | 1.523479 |
| C6 | C7 | 1.544753 |
| C7 | C10 | 1.525465 |
| C7 | C11 | 1.523405 |
| C7 | H22 | 1.095137 |
| C9 | H24 | 1.088197 |
| C9 | H23 | 1.090152 |
| C9 | H25 | 1.091499 |
| C10 | H26 | 1.091279 |
| C10 | H27 | 1.091283 |
| C10 | H28 | 1.090646 |
| C11 | H30 | 1.090884 |
| C11 | H29 | 1.090628 |
| C11 | H31 | 1.089632 |
| C12 | C13 | 1.472332 |
| C13 | C15 | 1.389181 |
| C13 | C14 | 1.399016 |
| C14 | C16 | 1.389007 |
| C14 | C19 | 1.486785 |
| C15 | C18 | 1.385339 |
| C15 | H33 | 1.081923 |
| C16 | H34 | 1.083209 |
| C16 | C17 | 1.391380 |
| C17 | C20 | 1.497145 |
| C17 | C18 | 1.391638 |
| C18 | H35 | 1.082953 |
| C20 | H36 | 1.091833 |
| C20 | H38 | 1.089064 |
| C20 | H37 | 1.089195 |
| C21 | H40 | 1.085450 |
| C21 | H41 | 1.089415 |
| C21 | H39 | 1.089141 |
Solvation input
| CPCM Dielectric | -0.04209322Eh |
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 | -957.07847440 | Eh |
| Nuclear Repulsion | 1745.76605230 | Eh |
| Electronic Energy | -2702.84452669 | Eh |
| One Electron Energy | -4769.33005070 | Eh |
| Two Electron Energy | 2066.48552400 | Eh |
| Potential Energy | -1909.97538781 | Eh |
| Kinetic Energy | 952.89691341 | Eh |
| Virial Ratio | 2.00438826 | |
| Dispersion correction | -0.021483622 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.62181 | 11.78809 | 1.16628 |
| y | -10.19304 | 8.84075 | -1.35229 |
| z | 1.35116 | -1.25750 | 0.09367 |
| μ [Debye] | 4.54524 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0784744 | Eh |
| Final Single Point Energy | -957.09995802 | |
| CPCM Dielectric | -0.04209322 | Eh |
| Nuclear Repulsion | 1745.7660523 | Eh |
| Dispersion correction | -0.021483622 | Eh |
Report data
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