GENERAL INFO

Title: S_22_P_1_22_O_P_1_22_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487446
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2OS
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 C2 1.520875
C1 H14 1.089418
C1 H15 1.090587
C1 H13 1.090720
C2 N3 1.454821
C2 H16 1.088286
C2 H17 1.097329
N3 C4 1.453596
N3 S6 1.720793
C4 H18 1.091532
C4 C5 1.525049
C4 H19 1.092651
C5 H22 1.090161
C5 H21 1.090457
C5 H20 1.090428
S6 O12 1.480140
S6 N7 1.677690
N7 C10 1.455743
N7 C8 1.455145
C8 H23 1.092619
C8 C9 1.523555
C8 H24 1.092534
C9 H27 1.090353
C9 H25 1.089873
C9 H26 1.089921
C10 H29 1.094035
C10 H28 1.089770
C10 C11 1.519117
C11 H30 1.089551
C11 H32 1.090589
C11 H31 1.090851

Total SCF energy

Value Units
Total Energy -898.01667897 Eh
Nuclear Repulsion 956.73516333 Eh
Electronic Energy -1854.75184231 Eh
One Electron Energy -3129.40309977 Eh
Two Electron Energy 1274.65125747 Eh
Potential Energy -1794.30469222 Eh
Kinetic Energy 896.28801325 Eh
Virial Ratio 2.00192869
MP2 Energy -899.20975166 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.87159 1.60472 -0.26686
y 6.81733 -6.46073 0.35660
z 6.72402 -5.50027 1.22375
μ [Debye] 3.31014

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.01667897 Eh
Dispersion correction -0.02132282 Eh
Final Single Point Energy -899.23107448 Eh
Nuclear Repulsion 956.73516333 Eh
MP2 Energy -899.20975166 Eh

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