GENERAL INFO

Title: folpet_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/400343
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C9H4Cl3NO2S
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 C16 1.759015
Cl2 C16 1.767899
Cl3 C16 1.759051
S4 N7 1.675285
S4 C16 1.816068
O5 C10 1.198336
O6 C11 1.198346
N7 C10 1.412458
N7 C11 1.412480
C8 C9 1.386901
C8 C12 1.379168
C8 C10 1.472582
C9 C13 1.379179
C9 C11 1.472617
C12 H17 1.081603
C12 C14 1.392005
C13 H18 1.081605
C13 C15 1.392014
C14 H19 1.081533
C14 C15 1.392412
C15 H20 1.081531

Solvation input

CPCM Dielectric -0.02279917Eh

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 -2329.45572061 Eh
Nuclear Repulsion 1612.00557474 Eh
Electronic Energy -3941.46129534 Eh
One Electron Energy -6414.48917866 Eh
Two Electron Energy 2473.02788332 Eh
Potential Energy -4654.15923666 Eh
Kinetic Energy 2324.70351606 Eh
Virial Ratio 2.00204422
Dispersion correction -0.009455712 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.50754 -24.98101 2.52654
y -0.00171 0.00331 0.00160
z 0.37853 -1.09285 -0.71432
μ [Debye] 6.67368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2329.45572061 Eh
Final Single Point Energy -2329.46517632
CPCM Dielectric -0.02279917 Eh
Nuclear Repulsion 1612.00557474 Eh
Dispersion correction -0.009455712 Eh

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