GENERAL INFO

Title: etridiazole_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398220
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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 C11 1.755416
Cl2 C11 1.771483
Cl3 C11 1.770545
S4 N7 1.652552
S4 C10 1.737211
O5 C9 1.444782
O5 C10 1.300577
N6 C10 1.297018
N6 C8 1.349109
N7 C8 1.291467
C8 C11 1.505730
C9 H14 1.086894
C9 H13 1.094703
C9 C12 1.508593
C12 H16 1.089147
C12 H17 1.090044
C12 H15 1.089789

Solvation input

CPCM Dielectric -0.01608290Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2157.12630384 Eh
Nuclear Repulsion 1160.06028786 Eh
Electronic Energy -3317.18659169 Eh
One Electron Energy -5280.19019441 Eh
Two Electron Energy 1963.00360271 Eh
Potential Energy -4310.16620745 Eh
Kinetic Energy 2153.03990361 Eh
Virial Ratio 2.00189797
Dispersion correction -0.006387911 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -31.11306 28.24933 -2.86373
y 0.19798 0.00969 0.20767
z 2.50968 -2.66838 -0.15870
μ [Debye] 7.30928

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.12630384 Eh
Final Single Point Energy -2157.13269175
CPCM Dielectric -0.0160829 Eh
Nuclear Repulsion 1160.06028786 Eh
Dispersion correction -0.006387911 Eh

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