GENERAL INFO
| Title: | imazamethabenz-methyl_m_CONF1_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430298 |
| 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 | 1.204169 |
| O2 | C21 | 1.424330 |
| O2 | C19 | 1.324281 |
| O3 | C19 | 1.205716 |
| N4 | C12 | 1.274845 |
| N4 | C6 | 1.454637 |
| N5 | C12 | 1.380228 |
| N5 | H32 | 1.010724 |
| N5 | C8 | 1.372698 |
| C6 | C9 | 1.527777 |
| C6 | C7 | 1.548355 |
| C6 | C8 | 1.529759 |
| C7 | H22 | 1.095360 |
| C7 | C10 | 1.525447 |
| C7 | C11 | 1.526441 |
| C9 | H25 | 1.090222 |
| C9 | H23 | 1.088527 |
| C9 | H24 | 1.090342 |
| C10 | H26 | 1.091043 |
| C10 | H27 | 1.089507 |
| C10 | H28 | 1.089278 |
| C11 | H31 | 1.089672 |
| C11 | H29 | 1.091954 |
| C11 | H30 | 1.090690 |
| C12 | C13 | 1.480383 |
| C13 | C15 | 1.396143 |
| C13 | C14 | 1.402403 |
| C14 | C16 | 1.395466 |
| C14 | C19 | 1.491428 |
| C15 | C18 | 1.378942 |
| C15 | H33 | 1.080648 |
| C16 | H34 | 1.082104 |
| C16 | C17 | 1.385437 |
| C17 | C18 | 1.390760 |
| C17 | C20 | 1.498964 |
| C18 | H35 | 1.083301 |
| C20 | H37 | 1.089025 |
| C20 | H36 | 1.089924 |
| C20 | H38 | 1.091519 |
| C21 | H40 | 1.089748 |
| C21 | H41 | 1.086099 |
| C21 | H39 | 1.089919 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05863101 | Eh |
| Nuclear Repulsion | 1717.98832779 | Eh |
| Electronic Energy | -2675.04695880 | Eh |
| One Electron Energy | -4713.91656296 | Eh |
| Two Electron Energy | 2038.86960416 | Eh |
| Potential Energy | -1910.00247165 | Eh |
| Kinetic Energy | 952.94384064 | Eh |
| Virial Ratio | 2.00431798 | |
| Dispersion correction | -0.019558179 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -6.78939 | 8.96790 | 2.17852 |
| y | -3.77361 | 3.50540 | -0.26822 |
| z | -8.97840 | 8.27271 | -0.70569 |
| μ [Debye] | 5.86042 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.05863101 | Eh |
| Final Single Point Energy | -957.07818919 | |
| Nuclear Repulsion | 1717.98832779 | Eh |
| Dispersion correction | -0.019558179 | Eh |
Report data
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