GENERAL INFO

Title: Prothiofos_CONF364_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/393863
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 1.720277
Cl2 C18 1.729163
S3 P5 2.069544
S3 C8 1.825979
S4 P5 1.923039
P5 O7 1.590035
P5 O6 1.644589
O6 C11 1.365528
O7 C12 1.452082
C8 C9 1.516503
C8 H20 1.092050
C8 H19 1.090323
C9 H21 1.092195
C9 H22 1.091532
C9 C10 1.520990
C10 H25 1.090181
C10 H24 1.091125
C10 H23 1.091052
C11 C14 1.386236
C11 C13 1.391670
C12 H26 1.088728
C12 H27 1.091807
C12 C15 1.505878
C13 C16 1.385781
C14 C17 1.384913
C14 H28 1.080733
C15 H30 1.089897
C15 H31 1.090506
C15 H29 1.089646
C16 C18 1.384791
C16 H32 1.081285
C17 H33 1.080858
C17 C18 1.385170

Solvation input

CPCM Dielectric -0.01656780Eh

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 -2636.99587408 Eh
Nuclear Repulsion 2161.69791685 Eh
Electronic Energy -4798.69379093 Eh
One Electron Energy -7935.45570811 Eh
Two Electron Energy 3136.76191718 Eh
Potential Energy -5268.01325781 Eh
Kinetic Energy 2631.01738374 Eh
Virial Ratio 2.00227231
Dispersion correction -0.019231932 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.92872 -19.95549 -0.02677
y -4.31887 4.64575 0.32688
z 11.30684 -11.11166 0.19518
μ [Debye] 0.97009

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2636.99587408 Eh
Final Single Point Energy -2637.01510601
CPCM Dielectric -0.0165678 Eh
Nuclear Repulsion 2161.69791685 Eh
Dispersion correction -0.019231932 Eh

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