GENERAL INFO

Title: orbencarb_CONF44_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/367263
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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
Cl1 C12 1.734189
S2 C7 1.803896
S2 C10 1.801789
O3 C7 1.206569
N4 C7 1.350739
N4 C5 1.456011
N4 C6 1.450816
C5 H18 1.088815
C5 H17 1.092234
C5 C8 1.520223
C6 H19 1.092149
C6 H20 1.091637
C6 C9 1.520835
C8 H23 1.090436
C8 H21 1.089024
C8 H22 1.091253
C9 H25 1.090241
C9 H26 1.089466
C9 H24 1.090556
C10 C11 1.507182
C10 H28 1.092029
C10 H27 1.090595
C11 C13 1.388977
C11 C12 1.394151
C12 C14 1.384818
C13 C15 1.385977
C13 H29 1.081531
C14 C16 1.384816
C14 H30 1.081176
C15 C16 1.384570
C15 H31 1.081709
C16 H32 1.081660

Total SCF energy

Value Units
Total Energy -1455.37999039 Eh
Nuclear Repulsion 1330.85516018 Eh
Electronic Energy -2786.23515057 Eh
One Electron Energy -4640.28597710 Eh
Two Electron Energy 1854.05082652 Eh
Potential Energy -2906.74562555 Eh
Kinetic Energy 1451.36563516 Eh
Virial Ratio 2.00276592
Dispersion correction -0.014079964 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.42331 -28.35562 1.06769
y 5.90712 -5.87858 0.02854
z -11.09764 10.12042 -0.97722
μ [Debye] 3.67968

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1455.37999039 Eh
Final Single Point Energy -1455.39407035
Nuclear Repulsion 1330.85516018 Eh
Dispersion correction -0.014079964 Eh

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