GENERAL INFO

Title: Prothiofos_CONF112_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393967
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 1.720819
Cl2 C18 1.728325
S3 P5 2.070145
S3 C8 1.827563
S4 P5 1.923471
P5 O6 1.639861
P5 O7 1.591942
O6 C11 1.368530
O7 C12 1.445218
C8 H19 1.091814
C8 C9 1.516789
C8 H20 1.090617
C9 H22 1.092324
C9 H21 1.091580
C9 C10 1.521046
C10 H23 1.090024
C10 H24 1.091008
C10 H25 1.091108
C11 C14 1.385494
C11 C13 1.390914
C12 C15 1.508019
C12 H27 1.088040
C12 H26 1.091227
C13 C16 1.385094
C14 H28 1.080971
C14 C17 1.385006
C15 H29 1.090237
C15 H31 1.090274
C15 H30 1.089728
C16 C18 1.385375
C16 H32 1.081284
C17 H33 1.080881
C17 C18 1.385245

Solvation input

CPCM Dielectric -0.01643427Eh

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 -2636.99744855 Eh
Nuclear Repulsion 2127.66239749 Eh
Electronic Energy -4764.65984604 Eh
One Electron Energy -7867.79200422 Eh
Two Electron Energy 3103.13215818 Eh
Potential Energy -5268.02330173 Eh
Kinetic Energy 2631.02585318 Eh
Virial Ratio 2.00226968
Dispersion correction -0.017224233 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 37.37989 -36.29251 1.08739
y -8.67433 8.61931 -0.05503
z 10.82190 -10.54180 0.28010
μ [Debye] 2.85756

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99744855 Eh
Final Single Point Energy -2637.01467278
CPCM Dielectric -0.01643427 Eh
Nuclear Repulsion 2127.66239749 Eh
Dispersion correction -0.017224233 Eh

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