GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF32_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430207 |
| 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 | 1.203089 |
| O2 | C21 | 1.421849 |
| O2 | C19 | 1.328185 |
| O3 | C19 | 1.201167 |
| N4 | C12 | 1.266337 |
| N4 | C6 | 1.459627 |
| N5 | C12 | 1.384302 |
| N5 | H32 | 1.006615 |
| N5 | C8 | 1.376132 |
| C6 | C8 | 1.532566 |
| C6 | C9 | 1.528707 |
| C6 | C7 | 1.545490 |
| C7 | C11 | 1.526003 |
| C7 | H22 | 1.095325 |
| C7 | C10 | 1.525475 |
| C9 | H25 | 1.088627 |
| C9 | H24 | 1.089397 |
| C9 | H23 | 1.090237 |
| C10 | H27 | 1.089429 |
| C10 | H28 | 1.089249 |
| C10 | H26 | 1.090931 |
| C11 | H29 | 1.092125 |
| C11 | H31 | 1.089921 |
| C11 | H30 | 1.090644 |
| C12 | C13 | 1.476092 |
| C13 | C15 | 1.388898 |
| C13 | C14 | 1.393297 |
| C14 | C17 | 1.391142 |
| C14 | C19 | 1.486622 |
| C15 | H33 | 1.084097 |
| C15 | C16 | 1.389515 |
| C16 | C20 | 1.499175 |
| C16 | C18 | 1.391946 |
| C17 | H34 | 1.081105 |
| C17 | C18 | 1.382660 |
| C18 | H35 | 1.083244 |
| C20 | H37 | 1.088753 |
| C20 | H38 | 1.090798 |
| C20 | H36 | 1.090752 |
| C21 | H41 | 1.090031 |
| C21 | H40 | 1.086319 |
| C21 | H39 | 1.090192 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05634391 | Eh |
| Nuclear Repulsion | 1731.07029759 | Eh |
| Electronic Energy | -2688.12664150 | Eh |
| One Electron Energy | -4740.38408156 | Eh |
| Two Electron Energy | 2052.25744006 | Eh |
| Potential Energy | -1910.01359579 | Eh |
| Kinetic Energy | 952.95725188 | Eh |
| Virial Ratio | 2.00430144 | |
| Dispersion correction | -0.020504607 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.85260 | 11.79032 | 1.93773 |
| y | 4.56237 | -4.07647 | 0.48590 |
| z | -7.65251 | 7.18196 | -0.47055 |
| μ [Debye] | 5.21675 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05634391 | Eh |
| Final Single Point Energy | -957.07684852 | |
| Nuclear Repulsion | 1731.07029759 | Eh |
| Dispersion correction | -0.020504607 | Eh |
Report data
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