GENERAL INFO

Title: Thiometon_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390325
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 2.082815
S1 C7 1.830782
S2 C8 1.816767
S2 C9 1.817110
S3 P4 1.926474
P4 O5 1.597863
P4 O6 1.606558
O5 C11 1.433099
O6 C12 1.426735
C7 H14 1.090622
C7 H13 1.088135
C7 C8 1.516051
C8 H16 1.091532
C8 H15 1.091239
C9 C10 1.515178
C9 H18 1.091980
C9 H17 1.091723
C10 H19 1.090203
C10 H21 1.092456
C10 H20 1.089442
C11 H23 1.087269
C11 H24 1.090912
C11 H22 1.090077
C12 H26 1.091181
C12 H25 1.087531
C12 H27 1.091988

Solvation input

CPCM Dielectric -0.01501834Eh

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 -1924.23586908 Eh
Nuclear Repulsion 1264.04635422 Eh
Electronic Energy -3188.28222329 Eh
One Electron Energy -5167.48044753 Eh
Two Electron Energy 1979.19822423 Eh
Potential Energy -3843.86079090 Eh
Kinetic Energy 1919.62492182 Eh
Virial Ratio 2.00240200
Dispersion correction -0.012003192 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 6.75996 -7.52132 -0.76136
y -7.42523 6.99578 -0.42945
z -1.46381 1.14411 -0.31970
μ [Debye] 2.36579

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.23586908 Eh
Final Single Point Energy -1924.24787227
CPCM Dielectric -0.01501834 Eh
Nuclear Repulsion 1264.04635422 Eh
Dispersion correction -0.012003192 Eh

Report data Creative Commons License
This HTML file Creative Commons License