GENERAL INFO

Title: Prothiofos_CONF599_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393798
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 1.728356
S3 P5 2.066553
S3 C8 1.837924
S4 P5 1.925033
P5 O7 1.596622
P5 O6 1.636565
O6 C11 1.370550
O7 C12 1.444428
C8 H20 1.090832
C8 C9 1.516541
C8 H19 1.089912
C9 H21 1.093629
C9 H22 1.091098
C9 C10 1.518842
C10 H23 1.089956
C10 H25 1.091352
C10 H24 1.090941
C11 C14 1.384867
C11 C13 1.390035
C12 H26 1.090666
C12 H27 1.088642
C12 C15 1.506848
C13 C16 1.385046
C14 C17 1.384805
C14 H28 1.081287
C15 H31 1.089782
C15 H30 1.090637
C15 H29 1.090590
C16 H32 1.081159
C16 C18 1.385105
C17 H33 1.080852
C17 C18 1.385391

Solvation input

CPCM Dielectric -0.01721249Eh

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 -2636.99530913 Eh
Nuclear Repulsion 2138.19524206 Eh
Electronic Energy -4775.19055119 Eh
One Electron Energy -7888.53432241 Eh
Two Electron Energy 3113.34377122 Eh
Potential Energy -5268.01158828 Eh
Kinetic Energy 2631.01627915 Eh
Virial Ratio 2.00227252
Dispersion correction -0.019033671 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 29.94964 -28.94044 1.00920
y -13.73396 14.29858 0.56461
z 11.62471 -11.05233 0.57238
μ [Debye] 3.27971

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99530913 Eh
Final Single Point Energy -2637.0143428
CPCM Dielectric -0.01721249 Eh
Nuclear Repulsion 2138.19524206 Eh
Dispersion correction -0.019033671 Eh

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