GENERAL INFO

Title: S_30_R_1_30_R_1_30_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487557
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2S
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 2

Bond distances

Atom1 Atom2 Distance
N1 H9 1.016841
N1 H10 1.016860
N1 S2 1.600040
S2 N3 1.765374
N3 C8 1.352427
N3 C4 1.360920
C4 H11 1.084377
C4 C5 1.365879
C5 C6 1.450831
C5 H12 1.084314
C6 C7 1.449213
C6 H14 1.114335
C6 H13 1.114181
C7 H15 1.084530
C7 C8 1.370927
C8 H16 1.082565

Total SCF energy

Value Units
Total Energy -701.13919234 Eh
Nuclear Repulsion 439.71284234 Eh
Electronic Energy -1140.85203468 Eh
One Electron Energy -1806.86757567 Eh
Two Electron Energy 666.01554099 Eh
Potential Energy -1401.13471224 Eh
Kinetic Energy 699.99551990 Eh
Virial Ratio 2.00163383
MP2 Energy -701.86335586 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -4.89178 3.40185 -1.48993
y 1.40974 -1.04459 0.36514
z -3.15685 2.39277 -0.76408
μ [Debye] 4.35609

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -701.13919234 Eh
Dispersion correction -0.01133767 Eh
Final Single Point Energy -701.87469353 Eh
Nuclear Repulsion 439.71284234 Eh
MP2 Energy -701.86335586 Eh

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