GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF30_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430209 |
| 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 | 1.201756 |
| O2 | C21 | 1.421110 |
| O2 | C19 | 1.326116 |
| O3 | C19 | 1.198219 |
| N4 | C12 | 1.269744 |
| N4 | C6 | 1.454921 |
| N5 | C12 | 1.388020 |
| N5 | H32 | 1.005997 |
| N5 | C8 | 1.376326 |
| C6 | C9 | 1.529090 |
| C6 | C8 | 1.530953 |
| C6 | C7 | 1.545450 |
| C7 | C11 | 1.524318 |
| C7 | H22 | 1.095301 |
| C7 | C10 | 1.526522 |
| C9 | H24 | 1.087894 |
| C9 | H23 | 1.089829 |
| C9 | H25 | 1.090475 |
| C10 | H26 | 1.090777 |
| C10 | H27 | 1.090006 |
| C10 | H28 | 1.090741 |
| C11 | H29 | 1.089928 |
| C11 | H31 | 1.089644 |
| C11 | H30 | 1.090655 |
| C12 | C13 | 1.467467 |
| C13 | C15 | 1.392692 |
| C13 | C14 | 1.393533 |
| C14 | C17 | 1.387968 |
| C14 | C19 | 1.495567 |
| C15 | C16 | 1.387783 |
| C15 | H33 | 1.083765 |
| C16 | C18 | 1.390515 |
| C16 | C20 | 1.499843 |
| C17 | H34 | 1.082207 |
| C17 | C18 | 1.383886 |
| C18 | H35 | 1.083285 |
| C20 | H37 | 1.090666 |
| C20 | H38 | 1.089017 |
| C20 | H36 | 1.090714 |
| C21 | H39 | 1.090327 |
| C21 | H41 | 1.086480 |
| C21 | H40 | 1.090030 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05526897 | Eh |
| Nuclear Repulsion | 1752.13891026 | Eh |
| Electronic Energy | -2709.19417924 | Eh |
| One Electron Energy | -4782.31556799 | Eh |
| Two Electron Energy | 2073.12138876 | Eh |
| Potential Energy | -1910.01031881 | Eh |
| Kinetic Energy | 952.95504984 | Eh |
| Virial Ratio | 2.00430264 | |
| Dispersion correction | -0.021323842 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.60654 | 7.23562 | 1.62907 |
| y | -4.89293 | 5.41691 | 0.52398 |
| z | 4.46539 | -4.03479 | 0.43060 |
| μ [Debye] | 4.48529 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05526897 | Eh |
| Final Single Point Energy | -957.07659282 | |
| Nuclear Repulsion | 1752.13891026 | Eh |
| Dispersion correction | -0.021323842 | Eh |
Report data
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