GENERAL INFO

Title: imazamethabenz-methyl_m_CONF70_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430271
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 1.202293
O2 C21 1.421454
O2 C19 1.328132
O3 C19 1.200480
N4 C12 1.267111
N4 C6 1.455909
N5 C12 1.385866
N5 H32 1.006317
N5 C8 1.376233
C6 C9 1.529410
C6 C8 1.532105
C6 C7 1.542558
C7 H22 1.095190
C7 C10 1.526651
C7 C11 1.524936
C9 H23 1.088152
C9 H25 1.089981
C9 H24 1.089928
C10 H26 1.090907
C10 H28 1.091117
C10 H27 1.090492
C11 H31 1.090233
C11 H29 1.090886
C11 H30 1.089485
C12 C13 1.474098
C13 C15 1.388959
C13 C14 1.393370
C14 C16 1.390513
C14 C19 1.488930
C15 C18 1.383690
C15 H33 1.082884
C16 H34 1.082371
C16 C17 1.389205
C17 C20 1.500169
C17 C18 1.391342
C18 H35 1.083361
C20 H38 1.091209
C20 H37 1.088792
C20 H36 1.090268
C21 H40 1.090441
C21 H39 1.090082
C21 H41 1.086651

Total SCF energy

Value Units
Total Energy -957.05668141 Eh
Nuclear Repulsion 1731.97798411 Eh
Electronic Energy -2689.03466552 Eh
One Electron Energy -4742.16439856 Eh
Two Electron Energy 2053.12973304 Eh
Potential Energy -1910.01274958 Eh
Kinetic Energy 952.95606816 Eh
Virial Ratio 2.00430305
Dispersion correction -0.020380114 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -4.69568 6.72369 2.02801
y -3.24456 2.74018 -0.50438
z 10.89706 -10.41248 0.48458
μ [Debye] 5.45275

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -957.05668141 Eh
Final Single Point Energy -957.07706153
Nuclear Repulsion 1731.97798411 Eh
Dispersion correction -0.020380114 Eh

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