GENERAL INFO

Title: chlorthiamid_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371994
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 1.728732
Cl2 C7 1.727698
S3 C11 1.648866
N4 C11 1.319803
N4 H16 1.009710
N4 H15 1.010193
C5 C6 1.391949
C5 C11 1.491055
C5 C7 1.391645
C6 C8 1.384777
C7 C9 1.384563
C8 C10 1.385272
C8 H12 1.081268
C9 H13 1.081454
C9 C10 1.385445
C10 H14 1.081630

Solvation input

CPCM Dielectric -0.02237084Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1643.17541714 Eh
Nuclear Repulsion 859.78519708 Eh
Electronic Energy -2502.96061421 Eh
One Electron Energy -3970.31576476 Eh
Two Electron Energy 1467.35515055 Eh
Potential Energy -3282.98195953 Eh
Kinetic Energy 1639.80654239 Eh
Virial Ratio 2.00205443
Dispersion correction -0.007456996 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.46063 -0.77342 0.68721
y -5.08542 3.53323 -1.55219
z 2.59282 -0.49098 2.10185
μ [Debye] 6.86723

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1643.17541714 Eh
Final Single Point Energy -1643.18287413
CPCM Dielectric -0.02237084 Eh
Nuclear Repulsion 859.78519708 Eh
Dispersion correction -0.007456996 Eh

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