GENERAL INFO

Title: S_29_P_1_29_O_P_1_29_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487529
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OS
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 1.461206
S2 N8 1.722014
S2 N3 1.699634
N3 C4 1.380016
N3 C7 1.376072
C4 C5 1.359875
C4 H13 1.077634
C5 C6 1.424953
C5 H14 1.077441
C6 H15 1.077687
C6 C7 1.360521
C7 H16 1.076693
N8 C12 1.374890
N8 C9 1.374594
C9 C10 1.363106
C9 H17 1.077305
C10 C11 1.421257
C10 H18 1.077657
C11 C12 1.363402
C11 H19 1.077623
C12 H20 1.076123

Total SCF energy

Value Units
Total Energy -890.98298149 Eh
Nuclear Repulsion 796.56721665 Eh
Electronic Energy -1687.55019815 Eh
One Electron Energy -2799.42929102 Eh
Two Electron Energy 1111.87909287 Eh
Potential Energy -1777.66981057 Eh
Kinetic Energy 886.68682908 Eh
Virial Ratio 2.00484517

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43991 -0.52805 -0.08814
y 3.51433 -3.72904 -0.21471
z 5.30245 -4.48576 0.81669
μ [Debye] 2.15805

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.98298149 Eh
Dispersion correction -0.01337453 Eh
Final Single Point Energy -890.96365042 Eh
Nuclear Repulsion 796.56721665 Eh

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