GENERAL INFO

Title: Thiometon_CONF42_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/390582
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 C7 1.827749
S1 P4 2.078814
S2 C9 1.817785
S2 C8 1.810796
S3 P4 1.924781
P4 O5 1.601095
P4 O6 1.606993
O5 C11 1.425642
O6 C12 1.422132
C7 C8 1.516621
C7 H13 1.090014
C7 H14 1.089367
C8 H16 1.090290
C8 H15 1.091122
C9 C10 1.518342
C9 H18 1.090790
C9 H17 1.091353
C10 H19 1.089911
C10 H20 1.089721
C10 H21 1.090055
C11 H23 1.087054
C11 H24 1.091051
C11 H22 1.090683
C12 H25 1.091249
C12 H27 1.087513
C12 H26 1.092241

Total SCF energy

Value Units
Total Energy -1924.22328015 Eh
Nuclear Repulsion 1261.64268704 Eh
Electronic Energy -3185.86596719 Eh
One Electron Energy -5162.45322987 Eh
Two Electron Energy 1976.58726268 Eh
Potential Energy -3843.88883318 Eh
Kinetic Energy 1919.66555303 Eh
Virial Ratio 2.00237423
Dispersion correction -0.011157398 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 8.57386 -9.29169 -0.71783
y -6.99548 6.81007 -0.18541
z 2.30923 -2.15562 0.15361
μ [Debye] 1.92448

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1924.22328015 Eh
Final Single Point Energy -1924.23443755
Nuclear Repulsion 1261.64268704 Eh
Dispersion correction -0.011157398 Eh

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