GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF44_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430204 |
| 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 | 1.202984 |
| O2 | C21 | 1.421384 |
| O2 | C19 | 1.328267 |
| O3 | C19 | 1.199440 |
| N4 | C12 | 1.267421 |
| N4 | C6 | 1.457073 |
| N5 | C12 | 1.386127 |
| N5 | H32 | 1.006595 |
| N5 | C8 | 1.377147 |
| C6 | C7 | 1.545848 |
| C6 | C9 | 1.528873 |
| C6 | C8 | 1.532400 |
| C7 | C11 | 1.525955 |
| C7 | C10 | 1.525163 |
| C7 | H22 | 1.095391 |
| C9 | H23 | 1.090531 |
| C9 | H25 | 1.088756 |
| C9 | H24 | 1.089796 |
| C10 | H27 | 1.091235 |
| C10 | H28 | 1.089644 |
| C10 | H26 | 1.089530 |
| C11 | H31 | 1.089803 |
| C11 | H29 | 1.092328 |
| C11 | H30 | 1.090732 |
| C12 | C13 | 1.470408 |
| C13 | C15 | 1.390112 |
| C13 | C14 | 1.393475 |
| C14 | C19 | 1.490828 |
| C14 | C17 | 1.389274 |
| C15 | C16 | 1.389224 |
| C15 | H33 | 1.084353 |
| C16 | C18 | 1.391102 |
| C16 | C20 | 1.499526 |
| C17 | H34 | 1.081650 |
| C17 | C18 | 1.383868 |
| C18 | H35 | 1.083263 |
| C20 | H37 | 1.091230 |
| C20 | H38 | 1.088955 |
| C20 | H36 | 1.090169 |
| C21 | H39 | 1.090505 |
| C21 | H40 | 1.086718 |
| C21 | H41 | 1.090160 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05581874 | Eh |
| Nuclear Repulsion | 1733.42405549 | Eh |
| Electronic Energy | -2690.47987423 | Eh |
| One Electron Energy | -4745.02522977 | Eh |
| Two Electron Energy | 2054.54535554 | Eh |
| Potential Energy | -1910.00784668 | Eh |
| Kinetic Energy | 952.95202794 | Eh |
| Virial Ratio | 2.00430640 | |
| Dispersion correction | -0.020472418 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -9.40700 | 11.14600 | 1.73900 |
| y | 0.44874 | -0.09201 | 0.35673 |
| z | -9.09225 | 8.38439 | -0.70787 |
| μ [Debye] | 4.85774 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05581874 | Eh |
| Final Single Point Energy | -957.07629115 | |
| Nuclear Repulsion | 1733.42405549 | Eh |
| Dispersion correction | -0.020472418 | Eh |
Report data
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