GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF94_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430187 |
| 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 | 1.202170 |
| O2 | C21 | 1.421727 |
| O2 | C19 | 1.328216 |
| O3 | C19 | 1.198329 |
| N4 | C12 | 1.269834 |
| N4 | C6 | 1.456190 |
| N5 | C12 | 1.389912 |
| N5 | H32 | 1.006078 |
| N5 | C8 | 1.375528 |
| C6 | C9 | 1.530490 |
| C6 | C8 | 1.530125 |
| C6 | C7 | 1.543086 |
| C7 | C11 | 1.524813 |
| C7 | H22 | 1.094990 |
| C7 | C10 | 1.526436 |
| C9 | H24 | 1.087813 |
| C9 | H23 | 1.089821 |
| C9 | H25 | 1.090343 |
| C10 | H28 | 1.090416 |
| C10 | H26 | 1.089329 |
| C10 | H27 | 1.090786 |
| C11 | H30 | 1.089841 |
| C11 | H29 | 1.089481 |
| C11 | H31 | 1.090687 |
| C12 | C13 | 1.469268 |
| C13 | C15 | 1.393740 |
| C13 | C14 | 1.395111 |
| C14 | C17 | 1.389232 |
| C14 | C19 | 1.492929 |
| C15 | C16 | 1.387665 |
| C15 | H33 | 1.083606 |
| C16 | C18 | 1.390440 |
| C16 | C20 | 1.499477 |
| C17 | H34 | 1.081921 |
| C17 | C18 | 1.382824 |
| C18 | H35 | 1.083265 |
| C20 | H36 | 1.091001 |
| C20 | H37 | 1.088986 |
| C20 | H38 | 1.090392 |
| C21 | H39 | 1.090475 |
| C21 | H40 | 1.086523 |
| C21 | H41 | 1.089819 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05467058 | Eh |
| Nuclear Repulsion | 1756.77566459 | Eh |
| Electronic Energy | -2713.83033518 | Eh |
| One Electron Energy | -4791.29787820 | Eh |
| Two Electron Energy | 2077.46754302 | Eh |
| Potential Energy | -1910.00869282 | Eh |
| Kinetic Energy | 952.95402223 | Eh |
| Virial Ratio | 2.00430309 | |
| Dispersion correction | -0.021808617 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.69042 | 8.79653 | 1.10611 |
| y | -5.03321 | 5.39852 | 0.36531 |
| z | 1.26936 | -2.04759 | -0.77823 |
| μ [Debye] | 3.56086 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05467058 | Eh |
| Final Single Point Energy | -957.0764792 | |
| Nuclear Repulsion | 1756.77566459 | Eh |
| Dispersion correction | -0.021808617 | Eh |
Report data
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