GENERAL INFO

Title: etridiazole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398219
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 1.754935
Cl2 C11 1.771131
Cl3 C11 1.771091
S4 C10 1.735364
S4 N7 1.651772
O5 C10 1.300189
O5 C9 1.444866
N6 C10 1.297354
N6 C8 1.348628
N7 C8 1.291761
C8 C11 1.505449
C9 H13 1.093752
C9 H14 1.093567
C9 C12 1.503533
C12 H16 1.089289
C12 H15 1.089253
C12 H17 1.089220

Solvation input

CPCM Dielectric -0.01639999Eh

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 -2157.12830390 Eh
Nuclear Repulsion 1150.53946210 Eh
Electronic Energy -3307.66776601 Eh
One Electron Energy -5261.12153492 Eh
Two Electron Energy 1953.45376892 Eh
Potential Energy -4310.17024476 Eh
Kinetic Energy 2153.04194086 Eh
Virial Ratio 2.00189795
Dispersion correction -0.005943982 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -32.75582 29.90353 -2.85229
y -2.93528 3.10963 0.17436
z 1.90902 -2.21182 -0.30280
μ [Debye] 7.30413

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2157.1283039 Eh
Final Single Point Energy -2157.13424789
CPCM Dielectric -0.01639999 Eh
Nuclear Repulsion 1150.5394621 Eh
Dispersion correction -0.005943982 Eh

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