GENERAL INFO
| Title: | imazamethabenz-methyl_p_CONF20_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/430216 |
| 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 | 1.203705 |
| O2 | C19 | 1.327731 |
| O2 | C21 | 1.421571 |
| O3 | C19 | 1.201542 |
| N4 | C12 | 1.267712 |
| N4 | C6 | 1.458009 |
| N5 | C12 | 1.386029 |
| N5 | C8 | 1.373091 |
| N5 | H32 | 1.006625 |
| C6 | C9 | 1.526165 |
| C6 | C8 | 1.535794 |
| C6 | C7 | 1.552358 |
| C7 | H22 | 1.096972 |
| C7 | C11 | 1.525841 |
| C7 | C10 | 1.526024 |
| C9 | H24 | 1.088813 |
| C9 | H25 | 1.090423 |
| C9 | H23 | 1.088693 |
| C10 | H27 | 1.090945 |
| C10 | H28 | 1.087606 |
| C10 | H26 | 1.091384 |
| C11 | H29 | 1.090866 |
| C11 | H30 | 1.087628 |
| C11 | H31 | 1.091258 |
| C12 | C13 | 1.475240 |
| C13 | C15 | 1.389864 |
| C13 | C14 | 1.398182 |
| C14 | C17 | 1.391683 |
| C14 | C19 | 1.488199 |
| C15 | C16 | 1.388758 |
| C15 | H33 | 1.082697 |
| C16 | C20 | 1.499033 |
| C16 | C18 | 1.392049 |
| C17 | H34 | 1.081554 |
| C17 | C18 | 1.381616 |
| C18 | H35 | 1.083171 |
| C20 | H38 | 1.091566 |
| C20 | H37 | 1.088716 |
| C20 | H36 | 1.089957 |
| C21 | H39 | 1.086569 |
| C21 | H40 | 1.090514 |
| C21 | H41 | 1.090015 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -957.05477180 | Eh |
| Nuclear Repulsion | 1734.99807768 | Eh |
| Electronic Energy | -2692.05284948 | Eh |
| One Electron Energy | -4747.64072412 | Eh |
| Two Electron Energy | 2055.58787463 | Eh |
| Potential Energy | -1910.01115127 | Eh |
| Kinetic Energy | 952.95637947 | Eh |
| Virial Ratio | 2.00430071 | |
| Dispersion correction | -0.020687712 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -16.63885 | 17.32293 | 0.68408 |
| y | 11.37397 | -10.36753 | 1.00644 |
| z | -1.95216 | 1.80330 | -0.14886 |
| μ [Debye] | 3.11622 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -957.0547718 | Eh |
| Final Single Point Energy | -957.07545951 | |
| Nuclear Repulsion | 1734.99807768 | Eh |
| Dispersion correction | -0.020687712 | Eh |
Report data
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