GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF73_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430195 |
| 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 | 1.202082 |
| O2 | C21 | 1.421337 |
| O2 | C19 | 1.329104 |
| O3 | C19 | 1.199540 |
| N4 | C12 | 1.267077 |
| N4 | C6 | 1.454847 |
| N5 | C12 | 1.386360 |
| N5 | H32 | 1.006464 |
| N5 | C8 | 1.376900 |
| C6 | C9 | 1.530180 |
| C6 | C8 | 1.532134 |
| C6 | C7 | 1.542274 |
| C7 | H22 | 1.095180 |
| C7 | C10 | 1.526748 |
| C7 | C11 | 1.524675 |
| C9 | H24 | 1.088234 |
| C9 | H23 | 1.090179 |
| C9 | H25 | 1.089826 |
| C10 | H27 | 1.090971 |
| C10 | H28 | 1.090863 |
| C10 | H26 | 1.090591 |
| C11 | H31 | 1.090478 |
| C11 | H29 | 1.091194 |
| C11 | H30 | 1.090005 |
| C12 | C13 | 1.472206 |
| C13 | C15 | 1.389612 |
| C13 | C14 | 1.393777 |
| C14 | C17 | 1.389870 |
| C14 | C19 | 1.489734 |
| C15 | C16 | 1.389688 |
| C15 | H33 | 1.084339 |
| C16 | C18 | 1.391341 |
| C16 | C20 | 1.499629 |
| C17 | H34 | 1.081426 |
| C17 | C18 | 1.383634 |
| C18 | H35 | 1.083263 |
| C20 | H38 | 1.091425 |
| C20 | H36 | 1.088998 |
| C20 | H37 | 1.090098 |
| C21 | H41 | 1.089976 |
| C21 | H40 | 1.086471 |
| C21 | H39 | 1.090486 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05665207 | Eh |
| Nuclear Repulsion | 1737.63497988 | Eh |
| Electronic Energy | -2694.69163196 | Eh |
| One Electron Energy | -4753.46049932 | Eh |
| Two Electron Energy | 2058.76886736 | Eh |
| Potential Energy | -1910.01116561 | Eh |
| Kinetic Energy | 952.95451353 | Eh |
| Virial Ratio | 2.00430465 | |
| Dispersion correction | -0.020428073 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.21615 | 9.03939 | 1.82324 |
| y | 0.36187 | 0.06116 | 0.42302 |
| z | -10.96553 | 10.29891 | -0.66662 |
| μ [Debye] | 5.05015 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05665207 | Eh |
| Final Single Point Energy | -957.07708015 | |
| Nuclear Repulsion | 1737.63497988 | Eh |
| Dispersion correction | -0.020428073 | Eh |
Report data
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