GENERAL INFO

Title: etridiazole_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398221
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 1.771637
Cl2 C11 1.771372
Cl3 C11 1.755160
S4 C10 1.730698
S4 N7 1.655979
O5 C10 1.297687
O5 C9 1.450701
N6 C10 1.296197
N6 C8 1.352832
N7 C8 1.290297
C8 C11 1.505300
C9 H13 1.090508
C9 H14 1.090414
C9 C12 1.503310
C12 H16 1.089532
C12 H17 1.089537
C12 H15 1.089574

Solvation input

CPCM Dielectric -0.01102932Eh

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 -2157.12843137 Eh
Nuclear Repulsion 1154.73483568 Eh
Electronic Energy -3311.86326704 Eh
One Electron Energy -5269.50712238 Eh
Two Electron Energy 1957.64385534 Eh
Potential Energy -4310.17730893 Eh
Kinetic Energy 2153.04887757 Eh
Virial Ratio 2.00189478
Dispersion correction -0.006193981 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -28.73879 26.74568 -1.99311
y -6.64953 5.94514 -0.70439
z -3.67073 3.26036 -0.41037
μ [Debye] 5.47346

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.12843137 Eh
Final Single Point Energy -2157.13462535
CPCM Dielectric -0.01102932 Eh
Nuclear Repulsion 1154.73483568 Eh
Dispersion correction -0.006193981 Eh

Report data Creative Commons License
This HTML file Creative Commons License