GENERAL INFO

Title: Prothiofos_CONF398_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/394141
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 1.720451
Cl2 C18 1.729187
S3 C8 1.836279
S3 P5 2.068657
S4 P5 1.923446
P5 O6 1.636078
P5 O7 1.593903
O6 C11 1.368153
O7 C12 1.443006
C8 C9 1.518480
C8 H19 1.089327
C8 H20 1.090598
C9 C10 1.517950
C9 H21 1.093828
C9 H22 1.092805
C10 H23 1.090385
C10 H24 1.090400
C10 H25 1.090217
C11 C14 1.385751
C11 C13 1.390752
C12 H26 1.089043
C12 C15 1.507657
C12 H27 1.091572
C13 C16 1.386206
C14 C17 1.384288
C14 H28 1.081001
C15 H29 1.091140
C15 H30 1.090519
C15 H31 1.090161
C16 C18 1.384869
C16 H32 1.081254
C17 C18 1.385119
C17 H33 1.081028

Solvation input

CPCM Dielectric -0.01380388Eh

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 -2637.00816053 Eh
Nuclear Repulsion 2117.74698622 Eh
Electronic Energy -4754.75514675 Eh
One Electron Energy -7847.84279791 Eh
Two Electron Energy 3093.08765116 Eh
Potential Energy -5268.02581545 Eh
Kinetic Energy 2631.01765492 Eh
Virial Ratio 2.00227688
Dispersion correction -0.017769418 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 39.19194 -38.20002 0.99192
y -14.96546 14.50065 -0.46481
z 11.03646 -10.83788 0.19859
μ [Debye] 2.82974

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2637.00816053 Eh
Final Single Point Energy -2637.02592995
CPCM Dielectric -0.01380388 Eh
Nuclear Repulsion 2117.74698622 Eh
Dispersion correction -0.017769418 Eh

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