GENERAL INFO

Title: chlorthiamid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/371993
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 1.728580
Cl2 C7 1.727703
S3 C11 1.650506
N4 C11 1.318455
N4 H16 1.009587
N4 H15 1.010451
C5 C6 1.391724
C5 C11 1.490137
C5 C7 1.391497
C6 C8 1.384685
C7 C9 1.384440
C8 C10 1.385370
C8 H12 1.081014
C9 H13 1.081182
C9 C10 1.385581
C10 H14 1.081229

Solvation input

CPCM Dielectric -0.02608552Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
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 -1643.16917919 Eh
Nuclear Repulsion 859.95551406 Eh
Electronic Energy -2503.12469325 Eh
One Electron Energy -3970.67530665 Eh
Two Electron Energy 1467.55061339 Eh
Potential Energy -3282.97928805 Eh
Kinetic Energy 1639.81010886 Eh
Virial Ratio 2.00204845
Dispersion correction -0.007451697 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.47672 -0.74464 0.73208
y -5.08543 3.46389 -1.62154
z 2.61257 -0.40589 2.20668
μ [Debye] 7.20489

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1643.16917919 Eh
Final Single Point Energy -1643.17663089
CPCM Dielectric -0.02608552 Eh
Nuclear Repulsion 859.95551406 Eh
Dispersion correction -0.007451697 Eh

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