GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF56_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430230 |
| 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 | 1.214756 |
| O2 | C21 | 1.430944 |
| O2 | C19 | 1.319704 |
| O3 | C19 | 1.208304 |
| N4 | C12 | 1.272969 |
| N4 | C6 | 1.457172 |
| N5 | C12 | 1.384426 |
| N5 | C8 | 1.360307 |
| N5 | H32 | 1.011107 |
| C6 | C9 | 1.528855 |
| C6 | C8 | 1.524901 |
| C6 | C7 | 1.543938 |
| C7 | C10 | 1.525995 |
| C7 | H22 | 1.095170 |
| C7 | C11 | 1.523768 |
| C9 | H23 | 1.089748 |
| C9 | H25 | 1.090415 |
| C9 | H24 | 1.088225 |
| C10 | H26 | 1.091217 |
| C10 | H27 | 1.090631 |
| C10 | H28 | 1.091507 |
| C11 | H31 | 1.090256 |
| C11 | H30 | 1.089541 |
| C11 | H29 | 1.090449 |
| C12 | C13 | 1.471056 |
| C13 | C15 | 1.388154 |
| C13 | C14 | 1.396522 |
| C14 | C16 | 1.388929 |
| C14 | C19 | 1.487315 |
| C15 | C18 | 1.386110 |
| C15 | H33 | 1.082611 |
| C16 | H34 | 1.083011 |
| C16 | C17 | 1.392685 |
| C17 | C20 | 1.497391 |
| C17 | C18 | 1.391066 |
| C18 | H35 | 1.082847 |
| C20 | H36 | 1.091803 |
| C20 | H38 | 1.089264 |
| C20 | H37 | 1.088980 |
| C21 | H40 | 1.089458 |
| C21 | H39 | 1.085639 |
| C21 | H41 | 1.089312 |
Solvation input
| CPCM Dielectric | -0.04250634Eh |
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 | -957.07838108 | Eh |
| Nuclear Repulsion | 1732.27036212 | Eh |
| Electronic Energy | -2689.34874320 | Eh |
| One Electron Energy | -4743.58537882 | Eh |
| Two Electron Energy | 2054.23663562 | Eh |
| Potential Energy | -1909.97431287 | Eh |
| Kinetic Energy | 952.89593179 | Eh |
| Virial Ratio | 2.00438920 | |
| Dispersion correction | -0.020422574 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -4.84734 | 7.58665 | 2.73931 |
| y | -1.38005 | 0.41367 | -0.96638 |
| z | 11.37346 | -10.57537 | 0.79809 |
| μ [Debye] | 7.65697 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07838108 | Eh |
| Final Single Point Energy | -957.09880365 | |
| CPCM Dielectric | -0.04250634 | Eh |
| Nuclear Repulsion | 1732.27036212 | Eh |
| Dispersion correction | -0.020422574 | Eh |
Report data
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