GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF3_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430210 |
| 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 | 1.204148 |
| O2 | C19 | 1.324722 |
| O2 | C21 | 1.423772 |
| O3 | C19 | 1.206632 |
| N4 | C12 | 1.274981 |
| N4 | C6 | 1.454314 |
| N5 | C12 | 1.379054 |
| N5 | H32 | 1.011662 |
| N5 | C8 | 1.372478 |
| C6 | C8 | 1.529863 |
| C6 | C9 | 1.527736 |
| C6 | C7 | 1.548561 |
| C7 | C10 | 1.525565 |
| C7 | C11 | 1.526341 |
| C7 | H22 | 1.095590 |
| C9 | H24 | 1.088410 |
| C9 | H23 | 1.089963 |
| C9 | H25 | 1.090272 |
| C10 | H27 | 1.089505 |
| C10 | H26 | 1.091126 |
| C10 | H28 | 1.089146 |
| C11 | H31 | 1.089858 |
| C11 | H30 | 1.090725 |
| C11 | H29 | 1.091770 |
| C12 | C13 | 1.484288 |
| C13 | C15 | 1.395517 |
| C13 | C14 | 1.405396 |
| C14 | C19 | 1.489913 |
| C14 | C17 | 1.396661 |
| C15 | H33 | 1.081738 |
| C15 | C16 | 1.385403 |
| C16 | C20 | 1.498631 |
| C16 | C18 | 1.390106 |
| C17 | H34 | 1.080529 |
| C17 | C18 | 1.379149 |
| C18 | H35 | 1.083122 |
| C20 | H37 | 1.091696 |
| C20 | H36 | 1.088648 |
| C20 | H38 | 1.089929 |
| C21 | H39 | 1.086160 |
| C21 | H41 | 1.090147 |
| C21 | H40 | 1.089683 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05875076 | Eh |
| Nuclear Repulsion | 1715.94184099 | Eh |
| Electronic Energy | -2673.00059175 | Eh |
| One Electron Energy | -4709.87137417 | Eh |
| Two Electron Energy | 2036.87078242 | Eh |
| Potential Energy | -1910.00257023 | Eh |
| Kinetic Energy | 952.94381947 | Eh |
| Virial Ratio | 2.00431813 | |
| Dispersion correction | -0.019541884 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -10.20938 | 12.35416 | 2.14477 |
| y | 11.33528 | -10.74467 | 0.59061 |
| z | 1.61652 | -1.81008 | -0.19356 |
| μ [Debye] | 5.67586 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05875076 | Eh |
| Final Single Point Energy | -957.07829264 | |
| Nuclear Repulsion | 1715.94184099 | Eh |
| Dispersion correction | -0.019541884 | Eh |
Report data
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