GENERAL INFO

Title: S_15_R_1_15_R_1_15_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487353
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C3H10N2S
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
C1 N2 1.490252
C1 H9 1.089387
C1 H7 1.089322
C1 H8 1.088271
N2 H10 1.024184
N2 S3 1.564629
S3 N4 1.563032
N4 C6 1.491240
N4 C5 1.470888
C5 H13 1.087185
C5 H12 1.093452
C5 H11 1.093277
C6 H14 1.089847
C6 H15 1.090235
C6 H16 1.090394

Total SCF energy

Value Units
Total Energy -626.31970885 Eh
Nuclear Repulsion 330.67373346 Eh
Electronic Energy -956.99344230 Eh
One Electron Energy -1490.29828400 Eh
Two Electron Energy 533.30484169 Eh
Potential Energy -1251.60229647 Eh
Kinetic Energy 625.28258763 Eh
Virial Ratio 2.00165864
MP2 Energy -626.90935611 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x -1.92131 1.93062 0.00931
y 2.86192 -2.39276 0.46916
z -1.65801 1.40562 -0.25239
μ [Debye] 1.35433

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -626.31970885 Eh
Dispersion correction -0.00862173 Eh
Final Single Point Energy -626.91797784 Eh
Nuclear Repulsion 330.67373346 Eh
MP2 Energy -626.90935611 Eh

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