GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF67_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430150 |
| 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 | 1.215082 |
| O2 | C21 | 1.430005 |
| O2 | C19 | 1.320186 |
| O3 | C19 | 1.208688 |
| N4 | C12 | 1.273481 |
| N4 | C6 | 1.460354 |
| N5 | C12 | 1.384065 |
| N5 | H32 | 1.011550 |
| N5 | C8 | 1.360627 |
| C6 | C8 | 1.524441 |
| C6 | C9 | 1.525956 |
| C6 | C7 | 1.548737 |
| C7 | C11 | 1.526052 |
| C7 | H22 | 1.094522 |
| C7 | C10 | 1.524615 |
| C9 | H24 | 1.088745 |
| C9 | H23 | 1.090247 |
| C9 | H25 | 1.089895 |
| C10 | H27 | 1.089179 |
| C10 | H28 | 1.090011 |
| C10 | H26 | 1.090581 |
| C11 | H31 | 1.092500 |
| C11 | H30 | 1.090117 |
| C11 | H29 | 1.090626 |
| C12 | C13 | 1.468901 |
| C13 | C15 | 1.391137 |
| C13 | C14 | 1.395343 |
| C14 | C19 | 1.485687 |
| C14 | C17 | 1.390683 |
| C15 | H33 | 1.083644 |
| C15 | C16 | 1.390371 |
| C16 | C18 | 1.393007 |
| C16 | C20 | 1.496821 |
| C17 | H34 | 1.082256 |
| C17 | C18 | 1.383562 |
| C18 | H35 | 1.083018 |
| C20 | H36 | 1.090160 |
| C20 | H38 | 1.088720 |
| C20 | H37 | 1.091281 |
| C21 | H40 | 1.085509 |
| C21 | H41 | 1.089610 |
| C21 | H39 | 1.089709 |
Solvation input
| CPCM Dielectric | -0.04421463Eh |
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 | -957.07829414 | Eh |
| Nuclear Repulsion | 1745.80500443 | Eh |
| Electronic Energy | -2702.88329857 | Eh |
| One Electron Energy | -4769.88620502 | Eh |
| Two Electron Energy | 2067.00290645 | Eh |
| Potential Energy | -1909.97557872 | Eh |
| Kinetic Energy | 952.89728457 | Eh |
| Virial Ratio | 2.00438768 | |
| Dispersion correction | -0.021283307 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -12.76601 | 14.11357 | 1.34756 |
| y | 4.37226 | -3.22871 | 1.14355 |
| z | -2.45976 | 3.49901 | 1.03925 |
| μ [Debye] | 5.21141 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.07829414 | Eh |
| Final Single Point Energy | -957.09957745 | |
| CPCM Dielectric | -0.04421463 | Eh |
| Nuclear Repulsion | 1745.80500443 | Eh |
| Dispersion correction | -0.021283307 | Eh |
Report data
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