GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF25_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430213 |
| 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 | 1.201817 |
| O2 | C21 | 1.420633 |
| O2 | C19 | 1.325798 |
| O3 | C19 | 1.198149 |
| N4 | C12 | 1.269918 |
| N4 | C6 | 1.454635 |
| N5 | C12 | 1.388056 |
| N5 | H32 | 1.005668 |
| N5 | C8 | 1.376115 |
| C6 | C9 | 1.528350 |
| C6 | C8 | 1.530488 |
| C6 | C7 | 1.546061 |
| C7 | C11 | 1.524063 |
| C7 | H22 | 1.095260 |
| C7 | C10 | 1.526500 |
| C9 | H24 | 1.087825 |
| C9 | H25 | 1.090607 |
| C9 | H23 | 1.089888 |
| C10 | H26 | 1.090655 |
| C10 | H27 | 1.090298 |
| C10 | H28 | 1.090579 |
| C11 | H31 | 1.090049 |
| C11 | H30 | 1.089633 |
| C11 | H29 | 1.090663 |
| C12 | C13 | 1.467249 |
| C13 | C15 | 1.391059 |
| C13 | C14 | 1.395693 |
| C14 | C17 | 1.385971 |
| C14 | C19 | 1.496734 |
| C15 | C16 | 1.389497 |
| C15 | H33 | 1.083981 |
| C16 | C18 | 1.388463 |
| C16 | C20 | 1.499787 |
| C17 | H34 | 1.082209 |
| C17 | C18 | 1.385758 |
| C18 | H35 | 1.083027 |
| C20 | H38 | 1.088956 |
| C20 | H36 | 1.091656 |
| C20 | H37 | 1.089579 |
| C21 | H41 | 1.090330 |
| C21 | H40 | 1.086713 |
| C21 | H39 | 1.090522 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05495996 | Eh |
| Nuclear Repulsion | 1753.43441950 | Eh |
| Electronic Energy | -2710.48937947 | Eh |
| One Electron Energy | -4784.90522377 | Eh |
| Two Electron Energy | 2074.41584431 | Eh |
| Potential Energy | -1910.01080909 | Eh |
| Kinetic Energy | 952.95584912 | Eh |
| Virial Ratio | 2.00430147 | |
| Dispersion correction | -0.021385233 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.51048 | 7.10966 | 1.59917 |
| y | -5.34427 | 5.85282 | 0.50855 |
| z | 3.55532 | -3.15669 | 0.39863 |
| μ [Debye] | 4.38405 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05495996 | Eh |
| Final Single Point Energy | -957.0763452 | |
| Nuclear Repulsion | 1753.4344195 | Eh |
| Dispersion correction | -0.021385233 | Eh |
Report data
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