GENERAL INFO

Title: S_20_P_1_20_O_P_1_20_O_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487422
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
N1 S4 1.717570
N1 H9 1.015088
N1 C2 1.458144
C2 C3 1.517761
C2 H11 1.088976
C2 H10 1.098623
C3 H14 1.089676
C3 H12 1.091534
C3 H13 1.089160
S4 O8 1.475394
S4 N5 1.681829
N5 H15 1.016606
N5 C6 1.456096
C6 H16 1.091982
C6 H17 1.092854
C6 C7 1.521840
C7 H19 1.090420
C7 H18 1.091073
C7 H20 1.089059

Total SCF energy

Value Units
Total Energy -741.29682126 Eh
Nuclear Repulsion 501.17842310 Eh
Electronic Energy -1242.47524436 Eh
One Electron Energy -2011.19860802 Eh
Two Electron Energy 768.72336366 Eh
Potential Energy -1481.25929568 Eh
Kinetic Energy 739.96247443 Eh
Virial Ratio 2.00180326
MP2 Energy -742.11821035 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.23615 -1.14161 0.09454
y -3.36155 2.14094 -1.22061
z 2.84203 -2.99173 -0.14970
μ [Debye] 3.13501

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -741.29682126 Eh
Dispersion correction -0.01116488 Eh
Final Single Point Energy -742.12937523 Eh
Nuclear Repulsion 501.1784231 Eh
MP2 Energy -742.11821035 Eh

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