GENERAL INFO

Title: etridiazole_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398222
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 1.771238
Cl2 C11 1.755245
Cl3 C11 1.771710
S4 C10 1.731848
S4 N7 1.656522
O5 C10 1.298600
O5 C9 1.451227
N6 C10 1.295927
N6 C8 1.352137
N7 C8 1.290414
C8 C11 1.504901
C9 H13 1.087087
C9 C12 1.507874
C9 H14 1.089959
C12 H16 1.089549
C12 H15 1.088748
C12 H17 1.090322

Solvation input

CPCM Dielectric -0.01047973Eh

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 -2157.12660306 Eh
Nuclear Repulsion 1168.85808034 Eh
Electronic Energy -3325.98468340 Eh
One Electron Energy -5297.77960409 Eh
Two Electron Energy 1971.79492068 Eh
Potential Energy -4310.17286406 Eh
Kinetic Energy 2153.04626100 Eh
Virial Ratio 2.00189515
Dispersion correction -0.006795694 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -24.89151 22.92062 -1.97089
y -7.45454 6.71672 -0.73782
z 1.19104 -1.32842 -0.13738
μ [Debye] 5.36052

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.12660306 Eh
Final Single Point Energy -2157.13339875
CPCM Dielectric -0.01047973 Eh
Nuclear Repulsion 1168.85808034 Eh
Dispersion correction -0.006795694 Eh

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