GENERAL INFO

Title: S_5_P_1_5_O_P_1_5_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487721
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OS
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 H12 1.088910
C1 H10 1.088582
C1 H11 1.088622
C1 S2 1.817608
S2 O9 1.494093
S2 C3 1.799165
C3 C8 1.384116
C3 C4 1.386986
C4 C5 1.386079
C4 H13 1.083962
C5 H14 1.081870
C5 C6 1.388581
C6 H15 1.081916
C6 C7 1.387362
C7 H16 1.081964
C7 C8 1.387443
C8 H17 1.082469

Total SCF energy

Value Units
Total Energy -743.73057511 Eh
Nuclear Repulsion 509.18955361 Eh
Electronic Energy -1252.92012873 Eh
One Electron Energy -2028.57052987 Eh
Two Electron Energy 775.65040115 Eh
Potential Energy -1484.27282994 Eh
Kinetic Energy 740.54225483 Eh
Virial Ratio 2.00430539

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.82645 1.24378 -0.58267
y 4.21952 -2.81385 1.40567
z -4.21905 3.73554 -0.48351
μ [Debye] 4.05828

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.73057511 Eh
Dispersion correction -0.01044066 Eh
Final Single Point Energy -743.71720067 Eh
Nuclear Repulsion 509.18955361 Eh

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