GENERAL INFO

Title: S_34_P_1_34_O_P_1_34_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487602
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C12H8O2S
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
O1 S2 1.490544
S2 C11 1.788553
S2 C3 1.789489
C3 C4 1.386553
C3 C8 1.386229
C4 C5 1.386653
C4 O9 1.362189
C5 H16 1.081888
C5 C6 1.384801
C6 H17 1.081628
C6 C7 1.389019
C7 C8 1.384201
C7 H18 1.081148
C8 H19 1.082440
O9 C10 1.362218
C10 C15 1.386536
C10 C11 1.386420
C11 C12 1.386052
C12 C13 1.384086
C12 H20 1.082440
C13 C14 1.389015
C13 H21 1.081132
C14 C15 1.384829
C14 H22 1.081592
C15 H23 1.081880

Total SCF energy

Value Units
Total Energy -1008.74383346 Eh
Nuclear Repulsion 1059.47640427 Eh
Electronic Energy -2068.22023773 Eh
One Electron Energy -3483.79746735 Eh
Two Electron Energy 1415.57722962 Eh
Potential Energy -2015.59885450 Eh
Kinetic Energy 1006.85502104 Eh
Virial Ratio 2.00187595
MP2 Energy -1010.06665461 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.83965 0.66692 -0.17273
y 4.52735 -3.15185 1.37550
z -3.21025 3.31150 0.10124
μ [Debye] 3.53310

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1008.74383346 Eh
Dispersion correction -0.02318408 Eh
Final Single Point Energy -1010.08983869 Eh
Nuclear Repulsion 1059.47640427 Eh
MP2 Energy -1010.06665461 Eh

Report data Creative Commons License
This HTML file Creative Commons License