GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF93_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430188 |
| 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 | 1.202724 |
| O2 | C21 | 1.421731 |
| O2 | C19 | 1.328758 |
| O3 | C19 | 1.202808 |
| N4 | C12 | 1.268921 |
| N4 | C6 | 1.456148 |
| N5 | C12 | 1.384441 |
| N5 | C8 | 1.373590 |
| N5 | H32 | 1.005910 |
| C6 | C9 | 1.529083 |
| C6 | C7 | 1.543191 |
| C6 | C8 | 1.531334 |
| C7 | C10 | 1.525971 |
| C7 | H22 | 1.095263 |
| C7 | C11 | 1.525167 |
| C9 | H23 | 1.090773 |
| C9 | H24 | 1.089970 |
| C9 | H25 | 1.087970 |
| C10 | H27 | 1.089912 |
| C10 | H28 | 1.090827 |
| C10 | H26 | 1.089879 |
| C11 | H31 | 1.089722 |
| C11 | H29 | 1.090303 |
| C11 | H30 | 1.090914 |
| C12 | C13 | 1.482532 |
| C13 | C15 | 1.390049 |
| C13 | C14 | 1.398877 |
| C14 | C17 | 1.394288 |
| C14 | C19 | 1.484119 |
| C15 | C16 | 1.388276 |
| C15 | H33 | 1.082599 |
| C16 | C18 | 1.391315 |
| C16 | C20 | 1.498457 |
| C17 | H34 | 1.080325 |
| C17 | C18 | 1.380497 |
| C18 | H35 | 1.083180 |
| C20 | H36 | 1.091219 |
| C20 | H38 | 1.088586 |
| C20 | H37 | 1.090223 |
| C21 | H40 | 1.089956 |
| C21 | H41 | 1.086324 |
| C21 | H39 | 1.090053 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05723784 | Eh |
| Nuclear Repulsion | 1734.74334408 | Eh |
| Electronic Energy | -2691.80058192 | Eh |
| One Electron Energy | -4747.77283918 | Eh |
| Two Electron Energy | 2055.97225726 | Eh |
| Potential Energy | -1910.01873626 | Eh |
| Kinetic Energy | 952.96149842 | Eh |
| Virial Ratio | 2.00429791 | |
| Dispersion correction | -0.020439645 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.90912 | 9.12915 | 2.22003 |
| y | 4.14600 | -3.85840 | 0.28760 |
| z | 10.24732 | -9.94950 | 0.29782 |
| μ [Debye] | 5.74016 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05723784 | Eh |
| Final Single Point Energy | -957.07767749 | |
| Nuclear Repulsion | 1734.74334408 | Eh |
| Dispersion correction | -0.020439645 | Eh |
Report data
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