GENERAL INFO

Title: chlorthiamid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371995
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C7H5Cl2NS
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 C6 1.723201
Cl2 C7 1.723683
S3 C11 1.633173
N4 C11 1.331944
N4 H16 1.006166
N4 H15 1.004868
C5 C6 1.392022
C5 C11 1.491084
C5 C7 1.391795
C6 C8 1.384911
C7 C9 1.384943
C8 C10 1.384615
C8 H12 1.080581
C9 H13 1.080727
C9 C10 1.384448
C10 H14 1.081343

Total SCF energy

Value Units
Total Energy -1643.15412033 Eh
Nuclear Repulsion 860.55044725 Eh
Electronic Energy -2503.70456758 Eh
One Electron Energy -3971.64493081 Eh
Two Electron Energy 1467.94036323 Eh
Potential Energy -3283.00731189 Eh
Kinetic Energy 1639.85319155 Eh
Virial Ratio 2.00201294
Dispersion correction -0.007455635 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.12331 -0.78503 0.33828
y -5.08467 4.03974 -1.04493
z 2.55834 -1.16166 1.39668
μ [Debye] 4.51627

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1643.15412033 Eh
Final Single Point Energy -1643.16157597
Nuclear Repulsion 860.55044725 Eh
Dispersion correction -0.007455635 Eh

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