GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF16_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430243 |
| 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 | 1.214706 |
| O2 | C21 | 1.431004 |
| O2 | C19 | 1.319555 |
| O3 | C19 | 1.206794 |
| N4 | C12 | 1.274431 |
| N4 | C6 | 1.453315 |
| N5 | C12 | 1.387366 |
| N5 | C8 | 1.360300 |
| N5 | H32 | 1.010334 |
| C6 | C8 | 1.522667 |
| C6 | C9 | 1.526606 |
| C6 | C7 | 1.548707 |
| C7 | C10 | 1.526230 |
| C7 | H22 | 1.095029 |
| C7 | C11 | 1.523297 |
| C9 | H23 | 1.088188 |
| C9 | H24 | 1.090492 |
| C9 | H25 | 1.089973 |
| C10 | H28 | 1.090929 |
| C10 | H26 | 1.090666 |
| C10 | H27 | 1.091195 |
| C11 | H31 | 1.090715 |
| C11 | H29 | 1.090665 |
| C11 | H30 | 1.089548 |
| C12 | C13 | 1.462910 |
| C13 | C15 | 1.391359 |
| C13 | C14 | 1.399785 |
| C14 | C16 | 1.383936 |
| C14 | C19 | 1.495336 |
| C15 | C18 | 1.385853 |
| C15 | H33 | 1.082137 |
| C16 | H34 | 1.084055 |
| C16 | C17 | 1.394403 |
| C17 | C18 | 1.389118 |
| C17 | C20 | 1.496122 |
| C18 | H35 | 1.082428 |
| C20 | H36 | 1.090931 |
| C20 | H38 | 1.088412 |
| C20 | H37 | 1.090725 |
| C21 | H41 | 1.089128 |
| C21 | H40 | 1.085713 |
| C21 | H39 | 1.089886 |
Solvation input
| CPCM Dielectric | -0.04481723Eh |
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 | -957.07726524 | Eh |
| Nuclear Repulsion | 1754.20145113 | Eh |
| Electronic Energy | -2711.27871636 | Eh |
| One Electron Energy | -4787.40067281 | Eh |
| Two Electron Energy | 2076.12195644 | Eh |
| Potential Energy | -1909.97278831 | Eh |
| Kinetic Energy | 952.89552307 | Eh |
| Virial Ratio | 2.00438846 | |
| Dispersion correction | -0.021489746 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -2.44141 | 4.87680 | 2.43539 |
| y | 9.14446 | -10.00431 | -0.85985 |
| z | -2.72860 | 2.16196 | -0.56665 |
| μ [Debye] | 6.72091 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07726524 | Eh |
| Final Single Point Energy | -957.09875498 | |
| CPCM Dielectric | -0.04481723 | Eh |
| Nuclear Repulsion | 1754.20145113 | Eh |
| Dispersion correction | -0.021489746 | Eh |
Report data
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