GENERAL INFO

Title: S_16_P_1_16_O_P_1_16_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487362
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OS
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 N2 1.449123
C1 H11 1.088360
C1 H10 1.090643
C1 H9 1.098053
N2 S4 1.727036
N2 C3 1.449606
C3 H14 1.098333
C3 H12 1.090769
C3 H13 1.085815
S4 N5 1.689190
S4 O8 1.477109
N5 C6 1.450502
N5 C7 1.450990
C6 H17 1.090117
C6 H15 1.090690
C6 H16 1.095696
C7 H18 1.087295
C7 H19 1.094114
C7 H20 1.090517

Total SCF energy

Value Units
Total Energy -741.27162769 Eh
Nuclear Repulsion 533.37335618 Eh
Electronic Energy -1274.64498387 Eh
One Electron Energy -2075.39353419 Eh
Two Electron Energy 800.74855033 Eh
Potential Energy -1481.22921530 Eh
Kinetic Energy 739.95758761 Eh
Virial Ratio 2.00177583
MP2 Energy -742.0959528 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.20458 -0.19032 0.01426
y 6.18420 -4.90691 1.27729
z -2.88052 2.91692 0.03640
μ [Debye] 3.24814

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -741.27162769 Eh
Dispersion correction -0.01266714 Eh
Final Single Point Energy -742.10861994 Eh
Nuclear Repulsion 533.37335618 Eh
MP2 Energy -742.0959528 Eh

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