GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF79_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430268 |
| 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 | 1.203346 |
| O2 | C21 | 1.422036 |
| O2 | C19 | 1.327948 |
| O3 | C19 | 1.201520 |
| N4 | C12 | 1.265483 |
| N4 | C6 | 1.459377 |
| N5 | C12 | 1.383570 |
| N5 | C8 | 1.375096 |
| N5 | H32 | 1.006298 |
| C6 | C8 | 1.534999 |
| C6 | C9 | 1.527887 |
| C6 | C7 | 1.549775 |
| C7 | C11 | 1.525448 |
| C7 | H22 | 1.097061 |
| C7 | C10 | 1.526073 |
| C9 | H23 | 1.088916 |
| C9 | H25 | 1.089645 |
| C9 | H24 | 1.088913 |
| C10 | H28 | 1.087534 |
| C10 | H26 | 1.091445 |
| C10 | H27 | 1.090954 |
| C11 | H31 | 1.087792 |
| C11 | H30 | 1.090881 |
| C11 | H29 | 1.091246 |
| C12 | C13 | 1.478310 |
| C13 | C15 | 1.388178 |
| C13 | C14 | 1.394023 |
| C14 | C16 | 1.391370 |
| C14 | C19 | 1.487070 |
| C15 | C18 | 1.383938 |
| C15 | H33 | 1.082516 |
| C16 | H34 | 1.082083 |
| C16 | C17 | 1.388363 |
| C17 | C20 | 1.500057 |
| C17 | C18 | 1.391501 |
| C18 | H35 | 1.083417 |
| C20 | H36 | 1.090127 |
| C20 | H38 | 1.088764 |
| C20 | H37 | 1.091266 |
| C21 | H39 | 1.090324 |
| C21 | H41 | 1.089826 |
| C21 | H40 | 1.086293 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05488104 | Eh |
| Nuclear Repulsion | 1720.70662813 | Eh |
| Electronic Energy | -2677.76150916 | Eh |
| One Electron Energy | -4719.73122197 | Eh |
| Two Electron Energy | 2041.96971280 | Eh |
| Potential Energy | -1910.01845010 | Eh |
| Kinetic Energy | 952.96356906 | Eh |
| Virial Ratio | 2.00429325 | |
| Dispersion correction | -0.019936729 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.97117 | 10.13901 | 2.16785 |
| y | -2.90844 | 2.42845 | -0.47999 |
| z | 9.48280 | -9.06597 | 0.41683 |
| μ [Debye] | 5.74227 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05488104 | Eh |
| Final Single Point Energy | -957.07481777 | |
| Nuclear Repulsion | 1720.70662813 | Eh |
| Dispersion correction | -0.019936729 | Eh |
Report data
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