GENERAL INFO

Title: Prothiofos_CONF543_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394066
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 1.720349
Cl2 C18 1.728882
S3 C8 1.835653
S3 P5 2.074648
S4 P5 1.919067
P5 O7 1.592296
P5 O6 1.641627
O6 C11 1.365319
O7 C12 1.446917
C8 H19 1.090417
C8 C9 1.518759
C8 H20 1.089554
C9 H22 1.094075
C9 H21 1.092667
C9 C10 1.518066
C10 H24 1.090614
C10 H23 1.090102
C10 H25 1.090712
C11 C13 1.390927
C11 C14 1.385212
C12 H27 1.092047
C12 C15 1.506010
C12 H26 1.090914
C13 C16 1.385278
C14 H28 1.081953
C14 C17 1.384863
C15 H29 1.090294
C15 H30 1.090347
C15 H31 1.090237
C16 H32 1.081339
C16 C18 1.385414
C17 H33 1.081120
C17 C18 1.385148

Solvation input

CPCM Dielectric -0.01412790Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
S 2.4900
P 2.1200
O 1.6280
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -2637.00917233 Eh
Nuclear Repulsion 2146.66465544 Eh
Electronic Energy -4783.67382777 Eh
One Electron Energy -7905.65556142 Eh
Two Electron Energy 3121.98173364 Eh
Potential Energy -5268.02652936 Eh
Kinetic Energy 2631.01735703 Eh
Virial Ratio 2.00227738
Dispersion correction -0.018571434 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 27.04697 -26.26426 0.78271
y -12.66060 12.03219 -0.62840
z 2.19247 -2.67495 -0.48248
μ [Debye] 2.83080

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00917233 Eh
Final Single Point Energy -2637.02774377
CPCM Dielectric -0.0141279 Eh
Nuclear Repulsion 2146.66465544 Eh
Dispersion correction -0.018571434 Eh

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