GENERAL INFO

Title: S_5_P_1_5_O_P_1_5_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487722
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C7H8OS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

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 1.817607
S2 O9 1.494093
S2 C3 1.799165
C3 C8 1.384117
C3 C4 1.386987
C4 C5 1.386080
C4 H13 1.083961
C5 H14 1.081869
C5 C6 1.388581
C6 H15 1.081916
C6 C7 1.387363
C7 H16 1.081965
C7 C8 1.387442
C8 H17 1.082468

Total SCF energy

Value Units
Total Energy -743.68360399 Eh
Nuclear Repulsion 509.18036395 Eh
Electronic Energy -1252.86396793 Eh
One Electron Energy -2028.71769990 Eh
Two Electron Energy 775.85373197 Eh
Potential Energy -1486.07592512 Eh
Kinetic Energy 742.39232113 Eh
Virial Ratio 2.00173935
MP2 Energy -744.49832226 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.82645 1.18620 -0.64025
y 4.21952 -2.72381 1.49571
z -4.21905 3.70558 -0.51347
μ [Debye] 4.33652

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -743.68360399 Eh
Dispersion correction -0.01367814 Eh
Final Single Point Energy -744.51200039 Eh
Nuclear Repulsion 509.18036395 Eh
MP2 Energy -744.49832226 Eh

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