GENERAL INFO

Title: imazamethabenz-methyl_m_CONF56_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430276
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C16H20N2O3
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
O1 C8 1.201968
O2 C21 1.421874
O2 C19 1.327807
O3 C19 1.200247
N4 C12 1.267357
N4 C6 1.456604
N5 C12 1.384931
N5 C8 1.376252
N5 H32 1.006327
C6 C9 1.529413
C6 C8 1.532326
C6 C7 1.542482
C7 C10 1.526110
C7 H22 1.095198
C7 C11 1.524930
C9 H23 1.089929
C9 H25 1.089683
C9 H24 1.088088
C10 H26 1.090898
C10 H27 1.090573
C10 H28 1.090948
C11 H31 1.090156
C11 H30 1.089337
C11 H29 1.090706
C12 C13 1.473163
C13 C15 1.387440
C13 C14 1.394844
C14 C16 1.388271
C14 C19 1.489898
C15 C18 1.385567
C15 H33 1.082923
C16 H34 1.082707
C16 C17 1.391300
C17 C20 1.499908
C17 C18 1.389563
C18 H35 1.083102
C20 H36 1.091571
C20 H38 1.089503
C20 H37 1.089184
C21 H40 1.089900
C21 H39 1.086379
C21 H41 1.090279

Total SCF energy

Value Units
Total Energy -957.05664145 Eh
Nuclear Repulsion 1733.53578011 Eh
Electronic Energy -2690.59242157 Eh
One Electron Energy -4745.27951620 Eh
Two Electron Energy 2054.68709463 Eh
Potential Energy -1910.01850917 Eh
Kinetic Energy 952.96186772 Eh
Virial Ratio 2.00429689
Dispersion correction -0.020420754 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.55746 6.57016 2.01270
y -1.29582 0.86117 -0.43465
z 11.34455 -10.79866 0.54590
μ [Debye] 5.41462

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -957.05664145 Eh
Final Single Point Energy -957.07706221
Nuclear Repulsion 1733.53578011 Eh
Dispersion correction -0.020420754 Eh

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