GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF50_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430278 |
| 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 | 1.204133 |
| O2 | C21 | 1.421595 |
| O2 | C19 | 1.329198 |
| O3 | C19 | 1.202239 |
| N4 | C12 | 1.266603 |
| N4 | C6 | 1.459613 |
| N5 | C12 | 1.385390 |
| N5 | C8 | 1.372184 |
| N5 | H32 | 1.005897 |
| C6 | C8 | 1.532562 |
| C6 | C9 | 1.528290 |
| C6 | C7 | 1.544732 |
| C7 | C10 | 1.525392 |
| C7 | H22 | 1.095438 |
| C7 | C11 | 1.526070 |
| C9 | H25 | 1.089787 |
| C9 | H23 | 1.088520 |
| C9 | H24 | 1.090288 |
| C10 | H28 | 1.089395 |
| C10 | H27 | 1.091152 |
| C10 | H26 | 1.089292 |
| C11 | H31 | 1.091932 |
| C11 | H30 | 1.090001 |
| C11 | H29 | 1.090679 |
| C12 | C13 | 1.479729 |
| C13 | C15 | 1.387130 |
| C13 | C14 | 1.399784 |
| C14 | C16 | 1.391585 |
| C14 | C19 | 1.487884 |
| C15 | C18 | 1.385064 |
| C15 | H33 | 1.081820 |
| C16 | H34 | 1.081702 |
| C16 | C17 | 1.389725 |
| C17 | C20 | 1.500329 |
| C17 | C18 | 1.388900 |
| C18 | H35 | 1.083164 |
| C20 | H36 | 1.091306 |
| C20 | H38 | 1.089888 |
| C20 | H37 | 1.089002 |
| C21 | H40 | 1.089979 |
| C21 | H39 | 1.090091 |
| C21 | H41 | 1.086355 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05595058 | Eh |
| Nuclear Repulsion | 1722.41830537 | Eh |
| Electronic Energy | -2679.47425595 | Eh |
| One Electron Energy | -4723.11103206 | Eh |
| Two Electron Energy | 2043.63677611 | Eh |
| Potential Energy | -1910.00934145 | Eh |
| Kinetic Energy | 952.95339087 | Eh |
| Virial Ratio | 2.00430510 | |
| Dispersion correction | -0.020256716 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -7.14605 | 9.47692 | 2.33087 |
| y | -6.88468 | 6.54501 | -0.33967 |
| z | 1.74099 | -1.77554 | -0.03455 |
| μ [Debye] | 5.98783 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05595058 | Eh |
| Final Single Point Energy | -957.0762073 | |
| Nuclear Repulsion | 1722.41830537 | Eh |
| Dispersion correction | -0.020256716 | Eh |
Report data
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