GENERAL INFO

Title: S_34_P_1_34_O_P_1_34_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487601
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2S
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
O1 S2 1.490543
S2 C11 1.788553
S2 C3 1.789490
C3 C4 1.386553
C3 C8 1.386230
C4 C5 1.386653
C4 O9 1.362189
C5 H16 1.081888
C5 C6 1.384802
C6 H17 1.081628
C6 C7 1.389019
C7 C8 1.384201
C7 H18 1.081149
C8 H19 1.082440
O9 C10 1.362219
C10 C15 1.386535
C10 C11 1.386420
C11 C12 1.386051
C12 C13 1.384087
C12 H20 1.082441
C13 C14 1.389015
C13 H21 1.081131
C14 C15 1.384829
C14 H22 1.081593
C15 H23 1.081879

Total SCF energy

Value Units
Total Energy -1008.91338983 Eh
Nuclear Repulsion 1059.46956700 Eh
Electronic Energy -2068.38295683 Eh
One Electron Energy -3483.46620846 Eh
Two Electron Energy 1415.08325162 Eh
Potential Energy -2012.79169007 Eh
Kinetic Energy 1003.87830024 Eh
Virial Ratio 2.00501564

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.83965 0.68012 -0.15953
y 4.52735 -3.26987 1.25749
z -3.21025 3.28476 0.07450
μ [Debye] 3.22745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.91338983 Eh
Dispersion correction -0.01747497 Eh
Final Single Point Energy -1008.89580749 Eh
Nuclear Repulsion 1059.469567 Eh

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