GENERAL INFO

Title: S_29_P_1_29_O_P_1_29_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487530
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C8H8N2OS
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
O1 S2 1.461206
S2 N8 1.722014
S2 N3 1.699636
N3 C4 1.380016
N3 C7 1.376072
C4 C5 1.359874
C4 H13 1.077633
C5 C6 1.424954
C5 H14 1.077441
C6 H15 1.077686
C6 C7 1.360522
C7 H16 1.076693
N8 C12 1.374890
N8 C9 1.374594
C9 C10 1.363106
C9 H17 1.077304
C10 C11 1.421257
C10 H18 1.077659
C11 C12 1.363402
C11 H19 1.077622
C12 H20 1.076123

Total SCF energy

Value Units
Total Energy -890.87308212 Eh
Nuclear Repulsion 796.31032170 Eh
Electronic Energy -1687.18340383 Eh
One Electron Energy -2799.15431205 Eh
Two Electron Energy 1111.97090822 Eh
Potential Energy -1780.05281857 Eh
Kinetic Energy 889.17973644 Eh
Virial Ratio 2.00190439
MP2 Energy -891.97901878 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.43991 -0.51092 -0.07101
y 3.51433 -3.67285 -0.15852
z 5.30245 -4.36975 0.93269
μ [Debye] 2.41148

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -890.87308212 Eh
Dispersion correction -0.01691096 Eh
Final Single Point Energy -891.99592974 Eh
Nuclear Repulsion 796.3103217 Eh
MP2 Energy -891.97901878 Eh

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