GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF8_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430192 |
| 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 | 1.203145 |
| O2 | C21 | 1.424126 |
| O2 | C19 | 1.325325 |
| O3 | C19 | 1.206311 |
| N4 | C12 | 1.275283 |
| N4 | C6 | 1.451979 |
| N5 | C12 | 1.380100 |
| N5 | C8 | 1.372886 |
| N5 | H32 | 1.011360 |
| C6 | C9 | 1.529184 |
| C6 | C7 | 1.544601 |
| C6 | C8 | 1.529276 |
| C7 | C10 | 1.526877 |
| C7 | H22 | 1.095215 |
| C7 | C11 | 1.524958 |
| C9 | H24 | 1.090629 |
| C9 | H23 | 1.088217 |
| C9 | H25 | 1.090025 |
| C10 | H27 | 1.090956 |
| C10 | H26 | 1.090732 |
| C10 | H28 | 1.090901 |
| C11 | H29 | 1.090002 |
| C11 | H31 | 1.089484 |
| C11 | H30 | 1.090635 |
| C12 | C13 | 1.483126 |
| C13 | C15 | 1.395101 |
| C13 | C14 | 1.404566 |
| C14 | C17 | 1.396019 |
| C14 | C19 | 1.489139 |
| C15 | C16 | 1.385707 |
| C15 | H33 | 1.081696 |
| C16 | C18 | 1.390049 |
| C16 | C20 | 1.498834 |
| C17 | H34 | 1.080657 |
| C17 | C18 | 1.379358 |
| C18 | H35 | 1.083098 |
| C20 | H36 | 1.089770 |
| C20 | H38 | 1.088704 |
| C20 | H37 | 1.091672 |
| C21 | H41 | 1.089962 |
| C21 | H39 | 1.086454 |
| C21 | H40 | 1.090077 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05969759 | Eh |
| Nuclear Repulsion | 1722.75280213 | Eh |
| Electronic Energy | -2679.81249972 | Eh |
| One Electron Energy | -4723.46317988 | Eh |
| Two Electron Energy | 2043.65068016 | Eh |
| Potential Energy | -1910.00429880 | Eh |
| Kinetic Energy | 952.94460121 | Eh |
| Virial Ratio | 2.00431830 | |
| Dispersion correction | -0.019484159 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.99830 | 10.08502 | 2.08672 |
| y | 8.96935 | -8.60100 | 0.36835 |
| z | 10.40266 | -9.67768 | 0.72498 |
| μ [Debye] | 5.69253 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05969759 | Eh |
| Final Single Point Energy | -957.07918174 | |
| Nuclear Repulsion | 1722.75280213 | Eh |
| Dispersion correction | -0.019484159 | Eh |
Report data
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