GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF5_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430279 |
| 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 | 1.204196 |
| O2 | C21 | 1.424425 |
| O2 | C19 | 1.324045 |
| O3 | C19 | 1.205967 |
| N4 | C12 | 1.275104 |
| N4 | C6 | 1.454681 |
| N5 | C12 | 1.379824 |
| N5 | H32 | 1.010942 |
| N5 | C8 | 1.372604 |
| C6 | C9 | 1.528139 |
| C6 | C7 | 1.547838 |
| C6 | C8 | 1.529654 |
| C7 | H22 | 1.095363 |
| C7 | C10 | 1.525550 |
| C7 | C11 | 1.526285 |
| C9 | H25 | 1.090171 |
| C9 | H23 | 1.088590 |
| C9 | H24 | 1.090310 |
| C10 | H27 | 1.091033 |
| C10 | H28 | 1.089498 |
| C10 | H26 | 1.089280 |
| C11 | H30 | 1.089707 |
| C11 | H31 | 1.091933 |
| C11 | H29 | 1.090721 |
| C12 | C13 | 1.481333 |
| C13 | C15 | 1.394322 |
| C13 | C14 | 1.405368 |
| C14 | C16 | 1.393816 |
| C14 | C19 | 1.491689 |
| C15 | C18 | 1.380904 |
| C15 | H33 | 1.080596 |
| C16 | H34 | 1.082258 |
| C16 | C17 | 1.387296 |
| C17 | C18 | 1.388306 |
| C17 | C20 | 1.499217 |
| C18 | H35 | 1.083031 |
| C20 | H37 | 1.090080 |
| C20 | H36 | 1.088867 |
| C20 | H38 | 1.091400 |
| C21 | H40 | 1.089607 |
| C21 | H41 | 1.086066 |
| C21 | H39 | 1.089985 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05857732 | Eh |
| Nuclear Repulsion | 1716.64788388 | Eh |
| Electronic Energy | -2673.70646119 | Eh |
| One Electron Energy | -4711.25568334 | Eh |
| Two Electron Energy | 2037.54922215 | Eh |
| Potential Energy | -1910.00270229 | Eh |
| Kinetic Energy | 952.94412498 | Eh |
| Virial Ratio | 2.00431762 | |
| Dispersion correction | -0.019500516 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.82236 | 9.04483 | 2.22248 |
| y | -3.99015 | 3.73286 | -0.25729 |
| z | -8.74504 | 8.05175 | -0.69330 |
| μ [Debye] | 5.95359 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05857732 | Eh |
| Final Single Point Energy | -957.07807783 | |
| Nuclear Repulsion | 1716.64788388 | Eh |
| Dispersion correction | -0.019500516 | Eh |
Report data
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