GENERAL INFO

Title: Prothiofos_CONF182_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393931
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 1.720185
Cl2 C18 1.728544
S3 P5 2.074480
S3 C8 1.826773
S4 P5 1.922958
P5 O7 1.591004
P5 O6 1.645451
O6 C11 1.365726
O7 C12 1.448205
C8 H20 1.091954
C8 H19 1.090251
C8 C9 1.515991
C9 H22 1.091776
C9 H21 1.091791
C9 C10 1.521147
C10 H23 1.091113
C10 H25 1.089987
C10 H24 1.091058
C11 C14 1.386355
C11 C13 1.391077
C12 C15 1.508527
C12 H27 1.087863
C12 H26 1.091374
C13 C16 1.385425
C14 C17 1.384425
C14 H28 1.080871
C15 H31 1.090329
C15 H30 1.089967
C15 H29 1.089614
C16 C18 1.384676
C16 H32 1.081080
C17 H33 1.080922
C17 C18 1.385268

Solvation input

CPCM Dielectric -0.01580714Eh

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 -2636.99551796 Eh
Nuclear Repulsion 2177.08692575 Eh
Electronic Energy -4814.08244371 Eh
One Electron Energy -7966.29587857 Eh
Two Electron Energy 3152.21343486 Eh
Potential Energy -5268.02127820 Eh
Kinetic Energy 2631.02576024 Eh
Virial Ratio 2.00226898
Dispersion correction -0.019796993 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 16.00322 -15.89944 0.10378
y -4.94842 4.99194 0.04352
z 11.17338 -10.81660 0.35679
μ [Debye] 0.95092

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99551796 Eh
Final Single Point Energy -2637.01531495
CPCM Dielectric -0.01580714 Eh
Nuclear Repulsion 2177.08692575 Eh
Dispersion correction -0.019796993 Eh

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