GENERAL INFO

Title: Thiometon_CONF171_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390477
Program: Orca 5.0.2 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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 P4 2.075452
S1 C7 1.836702
S2 C8 1.814129
S2 C9 1.818562
S3 P4 1.927931
P4 O5 1.599942
P4 O6 1.603903
O5 C11 1.432975
O6 C12 1.429814
C7 H13 1.089380
C7 H14 1.090017
C7 C8 1.514514
C8 H16 1.089921
C8 H15 1.090802
C9 C10 1.516039
C9 H17 1.091655
C9 H18 1.091522
C10 H21 1.092104
C10 H20 1.090667
C10 H19 1.089938
C11 H23 1.090700
C11 H24 1.087485
C11 H22 1.090115
C12 H25 1.090469
C12 H26 1.091259
C12 H27 1.087786

Solvation input

CPCM Dielectric -0.01717852Eh

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 -1924.23686515 Eh
Nuclear Repulsion 1235.69022030 Eh
Electronic Energy -3159.92708545 Eh
One Electron Energy -5110.96712926 Eh
Two Electron Energy 1951.04004381 Eh
Potential Energy -3843.85216220 Eh
Kinetic Energy 1919.61529705 Eh
Virial Ratio 2.00240755
Dispersion correction -0.010509605 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 11.84783 -12.01582 -0.16799
y 1.37984 -0.33282 1.04702
z -5.08072 4.35275 -0.72796
μ [Debye] 3.26936

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23686515 Eh
Final Single Point Energy -1924.24737476
CPCM Dielectric -0.01717852 Eh
Nuclear Repulsion 1235.6902203 Eh
Dispersion correction -0.010509605 Eh

Report data Creative Commons License
This HTML file Creative Commons License