GENERAL INFO

Title: S_30_P_1_30_O_P_1_30_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487554
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C5H8N2OS
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
N1 H10 1.013190
N1 H11 1.012964
N1 S2 1.709325
S2 N3 1.698328
S2 O9 1.467979
N3 C8 1.399465
N3 C4 1.396461
C4 C5 1.328386
C4 H12 1.082548
C5 H13 1.081617
C5 C6 1.499828
C6 H14 1.096348
C6 H15 1.097409
C6 C7 1.500383
C7 C8 1.328595
C7 H16 1.081856
C8 H17 1.079945

Total SCF energy

Value Units
Total Energy -776.88972953 Eh
Nuclear Repulsion 547.84803734 Eh
Electronic Energy -1324.73776687 Eh
One Electron Energy -2151.99657916 Eh
Two Electron Energy 827.25881229 Eh
Potential Energy -1552.37026847 Eh
Kinetic Energy 775.48053895 Eh
Virial Ratio 2.00181718
MP2 Energy -777.75780242 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -6.59046 6.58451 -0.00595
y -4.32631 3.33925 -0.98706
z 0.49029 0.48892 0.97921
μ [Debye] 3.53408

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -776.88972953 Eh
Dispersion correction -0.01261917 Eh
Final Single Point Energy -777.77042158 Eh
Nuclear Repulsion 547.84803734 Eh
MP2 Energy -777.75780242 Eh

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