GENERAL INFO

Title: S_22_P_1_22_O_P_1_22_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487445
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H20N2OS
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
C1 C2 1.520874
C1 H14 1.089419
C1 H15 1.090587
C1 H13 1.090719
C2 N3 1.454821
C2 H16 1.088285
C2 H17 1.097330
N3 C4 1.453595
N3 S6 1.720793
C4 H18 1.091532
C4 C5 1.525050
C4 H19 1.092653
C5 H22 1.090162
C5 H21 1.090457
C5 H20 1.090427
S6 O12 1.480141
S6 N7 1.677689
N7 C10 1.455744
N7 C8 1.455145
C8 H23 1.092619
C8 C9 1.523554
C8 H24 1.092533
C9 H27 1.090354
C9 H25 1.089873
C9 H26 1.089921
C10 H29 1.094034
C10 H28 1.089769
C10 C11 1.519117
C11 H30 1.089551
C11 H32 1.090589
C11 H31 1.090852

Total SCF energy

Value Units
Total Energy -898.26621431 Eh
Nuclear Repulsion 956.71127147 Eh
Electronic Energy -1854.97748578 Eh
One Electron Energy -3129.20725894 Eh
Two Electron Energy 1274.22977316 Eh
Potential Energy -1791.91099668 Eh
Kinetic Energy 893.64478237 Eh
Virial Ratio 2.00517144

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -1.87159 1.63937 -0.23221
y 6.81733 -6.52864 0.28868
z 6.72402 -5.58887 1.13515
μ [Debye] 3.03512

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -898.26621431 Eh
Dispersion correction -0.02016303 Eh
Final Single Point Energy -898.22895036 Eh
Nuclear Repulsion 956.71127147 Eh

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