GENERAL INFO

Title: S_14_P_1_14_O_P_1_14_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487338
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C2H8N2OS
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
C1 H8 1.088984
C1 H7 1.093283
C1 N2 1.446977
C1 H9 1.090221
N2 S3 1.682668
N2 H10 1.014198
S3 O6 1.477271
S3 N4 1.707232
N4 H11 1.012594
N4 C5 1.453189
C5 H12 1.089926
C5 H13 1.088562
C5 H14 1.091856

Total SCF energy

Value Units
Total Energy -662.91932529 Eh
Nuclear Repulsion 344.38135490 Eh
Electronic Energy -1007.30068019 Eh
One Electron Energy -1593.95765110 Eh
Two Electron Energy 586.65697092 Eh
Potential Energy -1324.72353859 Eh
Kinetic Energy 661.80421330 Eh
Virial Ratio 2.00168496
MP2 Energy -663.55685999 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.25919 -0.97895 0.28024
y 7.73033 -6.21089 1.51944
z 3.01241 -3.05290 -0.04049
μ [Debye] 3.92860

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -662.91932529 Eh
Dispersion correction -0.00797805 Eh
Final Single Point Energy -663.56483803 Eh
Nuclear Repulsion 344.3813549 Eh
MP2 Energy -663.55685999 Eh

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