GENERAL INFO

Title: Prothiofos_CONF213_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394215
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 1.720720
Cl2 C18 1.728402
S3 C8 1.833788
S3 P5 2.073714
S4 P5 1.924040
P5 O7 1.592049
P5 O6 1.642781
O6 C11 1.365047
O7 C12 1.444759
C8 H20 1.089764
C8 C9 1.518867
C8 H19 1.090350
C9 H21 1.092563
C9 H22 1.094121
C9 C10 1.518903
C10 H23 1.090634
C10 H24 1.090661
C10 H25 1.090604
C11 C14 1.385871
C11 C13 1.390975
C12 C15 1.508962
C12 H27 1.088470
C12 H26 1.091836
C13 C16 1.385120
C14 H28 1.081264
C14 C17 1.384359
C15 H31 1.090697
C15 H30 1.090361
C15 H29 1.089988
C16 H32 1.081388
C16 C18 1.385328
C17 H33 1.081251
C17 C18 1.385174

Solvation input

CPCM Dielectric -0.01340981Eh

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 -2637.00772481 Eh
Nuclear Repulsion 2182.22179442 Eh
Electronic Energy -4819.22951923 Eh
One Electron Energy -7976.76739310 Eh
Two Electron Energy 3157.53787388 Eh
Potential Energy -5268.03242120 Eh
Kinetic Energy 2631.02469639 Eh
Virial Ratio 2.00227403
Dispersion correction -0.019727678 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 19.24258 -18.70884 0.53375
y -4.90994 4.76347 -0.14646
z 11.41290 -11.08084 0.33206
μ [Debye] 1.64058

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00772481 Eh
Final Single Point Energy -2637.02745248
CPCM Dielectric -0.01340981 Eh
Nuclear Repulsion 2182.22179442 Eh
Dispersion correction -0.019727678 Eh

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