GENERAL INFO

Title: Prothiofos_CONF380_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393857
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C11H15Cl2O2PS2
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 C13 1.720721
Cl2 C18 1.728403
S3 P5 2.067084
S3 C8 1.828022
S4 P5 1.924013
P5 O6 1.638812
P5 O7 1.591863
O6 C11 1.368526
O7 C12 1.450025
C8 H19 1.091766
C8 C9 1.516748
C8 H20 1.090391
C9 H22 1.092368
C9 H21 1.091502
C9 C10 1.520975
C10 H24 1.089951
C10 H25 1.091027
C10 H23 1.091044
C11 C14 1.385642
C11 C13 1.390695
C12 C15 1.506539
C12 H27 1.091202
C12 H26 1.088642
C13 C16 1.385360
C14 C17 1.384661
C14 H28 1.080792
C15 H30 1.089283
C15 H29 1.090339
C15 H31 1.089889
C16 C18 1.385093
C16 H32 1.081246
C17 H33 1.080816
C17 C18 1.385501

Solvation input

CPCM Dielectric -0.01649736Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2636.99692911 Eh
Nuclear Repulsion 2119.25545347 Eh
Electronic Energy -4756.25238258 Eh
One Electron Energy -7850.94958071 Eh
Two Electron Energy 3094.69719813 Eh
Potential Energy -5268.02678594 Eh
Kinetic Energy 2631.02985683 Eh
Virial Ratio 2.00226796
Dispersion correction -0.017197906 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 42.18741 -41.06759 1.11982
y -8.90660 9.01728 0.11068
z 12.37712 -12.03544 0.34168
μ [Debye] 2.98917

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99692911 Eh
Final Single Point Energy -2637.01412702
CPCM Dielectric -0.01649736 Eh
Nuclear Repulsion 2119.25545347 Eh
Dispersion correction -0.017197906 Eh

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