GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF60_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430274 |
| 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 | 1.203124 |
| O2 | C19 | 1.329438 |
| O2 | C21 | 1.422079 |
| O3 | C19 | 1.201996 |
| N4 | C6 | 1.455687 |
| N4 | C12 | 1.268544 |
| N5 | H32 | 1.005620 |
| N5 | C12 | 1.386072 |
| N5 | C8 | 1.372232 |
| C6 | C9 | 1.529081 |
| C6 | C8 | 1.530539 |
| C6 | C7 | 1.541867 |
| C7 | H22 | 1.095104 |
| C7 | C10 | 1.526159 |
| C7 | C11 | 1.525007 |
| C9 | H25 | 1.090449 |
| C9 | H23 | 1.090104 |
| C9 | H24 | 1.088121 |
| C10 | H28 | 1.090850 |
| C10 | H26 | 1.091243 |
| C10 | H27 | 1.090647 |
| C11 | H31 | 1.090879 |
| C11 | H30 | 1.090418 |
| C11 | H29 | 1.089413 |
| C12 | C13 | 1.478191 |
| C13 | C15 | 1.390232 |
| C13 | C14 | 1.398820 |
| C14 | C16 | 1.393603 |
| C14 | C19 | 1.487634 |
| C15 | C18 | 1.382616 |
| C15 | H33 | 1.081432 |
| C16 | H34 | 1.081464 |
| C16 | C17 | 1.387613 |
| C17 | C20 | 1.500087 |
| C17 | C18 | 1.390937 |
| C18 | H35 | 1.083449 |
| C20 | H36 | 1.090123 |
| C20 | H38 | 1.091303 |
| C20 | H37 | 1.088892 |
| C21 | H40 | 1.089643 |
| C21 | H41 | 1.086045 |
| C21 | H39 | 1.089780 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05692449 | Eh |
| Nuclear Repulsion | 1722.80417079 | Eh |
| Electronic Energy | -2679.86109528 | Eh |
| One Electron Energy | -4723.77762061 | Eh |
| Two Electron Energy | 2043.91652533 | Eh |
| Potential Energy | -1910.01213870 | Eh |
| Kinetic Energy | 952.95521421 | Eh |
| Virial Ratio | 2.00430420 | |
| Dispersion correction | -0.020078364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -5.59227 | 7.88532 | 2.29305 |
| y | -9.90999 | 9.53713 | -0.37286 |
| z | 1.17171 | -1.35906 | -0.18736 |
| μ [Debye] | 5.92419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05692449 | Eh |
| Final Single Point Energy | -957.07700285 | |
| Nuclear Repulsion | 1722.80417079 | Eh |
| Dispersion correction | -0.020078364 | Eh |
Report data
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