GENERAL INFO

Title: Thiometon_CONF127_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390295
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 2.094303
S1 C7 1.821893
S2 C9 1.816720
S2 C8 1.812574
S3 P4 1.922159
P4 O5 1.596415
P4 O6 1.609827
O5 C11 1.432775
O6 C12 1.428495
C7 H14 1.089953
C7 H13 1.091058
C7 C8 1.514744
C8 H16 1.091689
C8 H15 1.090468
C9 H17 1.089649
C9 C10 1.514480
C9 H18 1.090977
C10 H19 1.089570
C10 H20 1.090550
C10 H21 1.091737
C11 H22 1.086802
C11 H23 1.089220
C11 H24 1.090849
C12 H25 1.090225
C12 H27 1.086755
C12 H26 1.090525

Solvation input

CPCM Dielectric -0.02358945Eh

Parameters:
Epsilon 78.3550
Refrac 1.3328
Epsilon function type CPCM

Radii (Å):
S 2.4900
P 2.1200
O 1.5200
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1924.22486030 Eh
Nuclear Repulsion 1309.81601979 Eh
Electronic Energy -3234.04088009 Eh
One Electron Energy -5259.64326658 Eh
Two Electron Energy 2025.60238649 Eh
Potential Energy -3843.86239532 Eh
Kinetic Energy 1919.63753503 Eh
Virial Ratio 2.00238968
Dispersion correction -0.012579031 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 10.10649 -9.86716 0.23933
y 8.69182 -6.22785 2.46397
z 8.68920 -7.65112 1.03808
μ [Debye] 6.82322

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.2248603 Eh
Final Single Point Energy -1924.23743933
CPCM Dielectric -0.02358945 Eh
Nuclear Repulsion 1309.81601979 Eh
Dispersion correction -0.012579031 Eh

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