GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF83_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430191 |
| 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 | 1.201887 |
| O2 | C21 | 1.419618 |
| O2 | C19 | 1.327731 |
| O3 | C19 | 1.199245 |
| N4 | C12 | 1.268748 |
| N4 | C6 | 1.453349 |
| N5 | C12 | 1.387746 |
| N5 | H32 | 1.006662 |
| N5 | C8 | 1.376867 |
| C6 | C9 | 1.527991 |
| C6 | C8 | 1.531844 |
| C6 | C7 | 1.544697 |
| C7 | H22 | 1.095239 |
| C7 | C10 | 1.526457 |
| C7 | C11 | 1.525053 |
| C9 | H24 | 1.088130 |
| C9 | H23 | 1.089768 |
| C9 | H25 | 1.090487 |
| C10 | H26 | 1.090838 |
| C10 | H27 | 1.090731 |
| C10 | H28 | 1.090439 |
| C11 | H31 | 1.090166 |
| C11 | H29 | 1.090875 |
| C11 | H30 | 1.089731 |
| C12 | C13 | 1.468953 |
| C13 | C15 | 1.392063 |
| C13 | C14 | 1.394304 |
| C14 | C19 | 1.491420 |
| C14 | C17 | 1.389286 |
| C15 | H33 | 1.084151 |
| C15 | C16 | 1.388376 |
| C16 | C20 | 1.499460 |
| C16 | C18 | 1.391668 |
| C17 | H34 | 1.081711 |
| C17 | C18 | 1.382965 |
| C18 | H35 | 1.083268 |
| C20 | H38 | 1.088813 |
| C20 | H36 | 1.090473 |
| C20 | H37 | 1.090964 |
| C21 | H39 | 1.090372 |
| C21 | H40 | 1.086803 |
| C21 | H41 | 1.090197 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05601515 | Eh |
| Nuclear Repulsion | 1753.32572247 | Eh |
| Electronic Energy | -2710.38173762 | Eh |
| One Electron Energy | -4784.43723346 | Eh |
| Two Electron Energy | 2074.05549583 | Eh |
| Potential Energy | -1910.01983783 | Eh |
| Kinetic Energy | 952.96382268 | Eh |
| Virial Ratio | 2.00429417 | |
| Dispersion correction | -0.021298857 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.00900 | 10.99282 | 0.98383 |
| y | 1.81882 | -1.06903 | 0.74979 |
| z | -5.93091 | 6.38656 | 0.45565 |
| μ [Debye] | 3.35066 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05601515 | Eh |
| Final Single Point Energy | -957.07731401 | |
| Nuclear Repulsion | 1753.32572247 | Eh |
| Dispersion correction | -0.021298857 | Eh |
Report data
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