GENERAL INFO

Title: Prothiofos_CONF616_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393792
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 1.721194
Cl2 C18 1.729027
S3 P5 2.063091
S3 C8 1.836798
S4 P5 1.923194
P5 O7 1.593130
P5 O6 1.641168
O6 C11 1.369038
O7 C12 1.447367
C8 H20 1.090606
C8 C9 1.516344
C8 H19 1.091064
C9 C10 1.521727
C9 H21 1.091932
C9 H22 1.090667
C10 H24 1.091551
C10 H23 1.090397
C10 H25 1.091367
C11 C14 1.385246
C11 C13 1.390660
C12 H26 1.090309
C12 H27 1.087978
C12 C15 1.506259
C13 C16 1.385572
C14 C17 1.384237
C14 H28 1.081103
C15 H29 1.089284
C15 H31 1.090674
C15 H30 1.090606
C16 H32 1.081291
C16 C18 1.385093
C17 H33 1.080937
C17 C18 1.385465

Solvation input

CPCM Dielectric -0.01667925Eh

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 -2636.99564303 Eh
Nuclear Repulsion 2131.77759174 Eh
Electronic Energy -4768.77323476 Eh
One Electron Energy -7875.64221670 Eh
Two Electron Energy 3106.86898193 Eh
Potential Energy -5268.01056847 Eh
Kinetic Energy 2631.01492544 Eh
Virial Ratio 2.00227316
Dispersion correction -0.018494037 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 23.29027 -23.08549 0.20478
y -18.13665 17.70854 -0.42811
z 9.99898 -9.90174 0.09724
μ [Debye] 1.23132

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99564303 Eh
Final Single Point Energy -2637.01413707
CPCM Dielectric -0.01667925 Eh
Nuclear Repulsion 2131.77759174 Eh
Dispersion correction -0.018494037 Eh

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