GENERAL INFO

Title: S_6_P_1_6_O_P_1_6_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487733
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H10OS
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 1.494820
S2 C3 1.802754
S2 C9 1.800441
C3 C4 1.383564
C3 C8 1.385958
C4 H15 1.082110
C4 C5 1.387483
C5 H16 1.082020
C5 C6 1.387047
C6 C7 1.388287
C6 H17 1.081922
C7 H18 1.081794
C7 C8 1.385648
C8 H19 1.083411
C9 C10 1.384261
C9 C14 1.385135
C10 H20 1.082159
C10 C11 1.386388
C11 C12 1.388224
C11 H21 1.082036
C12 C13 1.387428
C12 H22 1.081800
C13 H23 1.081777
C13 C14 1.386778
C14 H24 1.083538

Total SCF energy

Value Units
Total Energy -935.04216700 Eh
Nuclear Repulsion 929.77349329 Eh
Electronic Energy -1864.81566029 Eh
One Electron Energy -3123.40292944 Eh
Two Electron Energy 1258.58726915 Eh
Potential Energy -1865.39907063 Eh
Kinetic Energy 930.35690363 Eh
Virial Ratio 2.00503598

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.42695 -1.04486 0.38209
y 7.27558 -6.09227 1.18332
z -2.54221 1.49831 -1.04389
μ [Debye] 4.12676

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -935.042167 Eh
Dispersion correction -0.0174007 Eh
Final Single Point Energy -935.02540919 Eh
Nuclear Repulsion 929.77349329 Eh

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