GENERAL INFO

Title: imazamethabenz-methyl_p_CONF91_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430189
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 1.202199
O2 C21 1.421198
O2 C19 1.329750
O3 C19 1.200066
N4 C12 1.266897
N4 C6 1.456186
N5 C12 1.386126
N5 H32 1.006445
N5 C8 1.375930
C6 C8 1.531980
C6 C9 1.527007
C6 C7 1.544843
C7 C11 1.524687
C7 C10 1.526284
C7 H22 1.095284
C9 H23 1.090064
C9 H25 1.088080
C9 H24 1.089906
C10 H26 1.090993
C10 H28 1.091111
C10 H27 1.090469
C11 H31 1.090815
C11 H30 1.090085
C11 H29 1.089612
C12 C13 1.476537
C13 C15 1.389315
C13 C14 1.394057
C14 C19 1.487272
C14 C17 1.390487
C15 H33 1.084318
C15 C16 1.389845
C16 C18 1.391526
C16 C20 1.499135
C17 H34 1.081621
C17 C18 1.382532
C18 H35 1.083082
C20 H37 1.089497
C20 H36 1.089227
C20 H38 1.091652
C21 H40 1.086775
C21 H41 1.090099
C21 H39 1.090304

Total SCF energy

Value Units
Total Energy -957.05581689 Eh
Nuclear Repulsion 1750.07596569 Eh
Electronic Energy -2707.13178258 Eh
One Electron Energy -4777.85676322 Eh
Two Electron Energy 2070.72498064 Eh
Potential Energy -1910.01924878 Eh
Kinetic Energy 952.96343189 Eh
Virial Ratio 2.00429438
Dispersion correction -0.021380064 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -12.06095 12.89847 0.83752
y 7.19897 -6.46532 0.73365
z -4.29538 4.82207 0.52668
μ [Debye] 3.13072

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -957.05581689 Eh
Final Single Point Energy -957.07719695
Nuclear Repulsion 1750.07596569 Eh
Dispersion correction -0.021380064 Eh

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