GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF19_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430217 |
| 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 | 1.203593 |
| O2 | C21 | 1.421445 |
| O2 | C19 | 1.327969 |
| O3 | C19 | 1.201564 |
| N4 | C12 | 1.267983 |
| N4 | C6 | 1.457950 |
| N5 | C12 | 1.386347 |
| N5 | C8 | 1.373102 |
| N5 | H32 | 1.006867 |
| C6 | C9 | 1.525953 |
| C6 | C8 | 1.535073 |
| C6 | C7 | 1.553274 |
| C7 | C11 | 1.525444 |
| C7 | H22 | 1.097133 |
| C7 | C10 | 1.526311 |
| C9 | H23 | 1.088810 |
| C9 | H24 | 1.090348 |
| C9 | H25 | 1.088720 |
| C10 | H26 | 1.090930 |
| C10 | H27 | 1.087625 |
| C10 | H28 | 1.091522 |
| C11 | H30 | 1.090908 |
| C11 | H29 | 1.091286 |
| C11 | H31 | 1.087538 |
| C12 | C13 | 1.474654 |
| C13 | C15 | 1.389244 |
| C13 | C14 | 1.398695 |
| C14 | C19 | 1.487722 |
| C14 | C17 | 1.390568 |
| C15 | C16 | 1.389420 |
| C15 | H33 | 1.082806 |
| C16 | C18 | 1.391300 |
| C16 | C20 | 1.499084 |
| C17 | H34 | 1.081614 |
| C17 | C18 | 1.382168 |
| C18 | H35 | 1.083064 |
| C20 | H38 | 1.091738 |
| C20 | H36 | 1.088986 |
| C20 | H37 | 1.089382 |
| C21 | H39 | 1.089786 |
| C21 | H40 | 1.090450 |
| C21 | H41 | 1.086361 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05496395 | Eh |
| Nuclear Repulsion | 1740.82662362 | Eh |
| Electronic Energy | -2697.88158757 | Eh |
| One Electron Energy | -4759.29508495 | Eh |
| Two Electron Energy | 2061.41349738 | Eh |
| Potential Energy | -1910.01359895 | Eh |
| Kinetic Energy | 952.95863499 | Eh |
| Virial Ratio | 2.00429854 | |
| Dispersion correction | -0.020742865 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.78731 | 15.57946 | 0.79215 |
| y | 6.76544 | -5.93516 | 0.83028 |
| z | 9.33264 | -8.90211 | 0.43053 |
| μ [Debye] | 3.11536 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05496395 | Eh |
| Final Single Point Energy | -957.07570682 | |
| Nuclear Repulsion | 1740.82662362 | Eh |
| Dispersion correction | -0.020742865 | Eh |
Report data
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