GENERAL INFO

Title: Disulfoton_CONF811_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/384583
Program: Orca 5.0.4 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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
S1 C7 1.831075
S1 P4 2.081819
S2 C8 1.812451
S2 C11 1.817245
S3 P4 1.933064
P4 O5 1.601474
P4 O6 1.602211
O5 C9 1.441444
O6 C10 1.440755
C7 C8 1.515698
C7 H15 1.091306
C7 H16 1.088859
C8 H17 1.090262
C8 H18 1.090992
C9 H20 1.089077
C9 H19 1.091996
C9 C12 1.509091
C10 H21 1.090639
C10 H22 1.089645
C10 C13 1.506695
C11 H23 1.091294
C11 H24 1.091244
C11 C14 1.514751
C12 H27 1.090242
C12 H26 1.090938
C12 H25 1.090783
C13 H29 1.090084
C13 H28 1.091136
C13 H30 1.090640
C14 H32 1.091900
C14 H33 1.090541
C14 H31 1.089879

Solvation input

CPCM Dielectric -0.01859994Eh

Parameters:
Epsilon 9.8629
Refrac 1.4295
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2002.88270252 Eh
Nuclear Repulsion 1524.25180599 Eh
Electronic Energy -3527.13450851 Eh
One Electron Energy -5791.72206686 Eh
Two Electron Energy 2264.58755836 Eh
Potential Energy -4000.72176092 Eh
Kinetic Energy 1997.83905840 Eh
Virial Ratio 2.00252455
Dispersion correction -0.015951989 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.13266 6.34693 0.21427
y 6.68912 -6.67437 0.01474
z -4.62291 3.49351 -1.12940
μ [Debye] 2.92214

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2002.88270252 Eh
Final Single Point Energy -2002.89865451
CPCM Dielectric -0.01859994 Eh
Nuclear Repulsion 1524.25180599 Eh
Dispersion correction -0.015951989 Eh

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