GENERAL INFO

Title: S_20_P_1_20_O_P_1_20_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487421
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: C4H12N2OS
Calculation type: Geometry optimization
Method: DFT ( PBEh-3c )

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 1.458143
C2 C3 1.517761
C2 H11 1.088977
C2 H10 1.098623
C3 H14 1.089675
C3 H12 1.091534
C3 H13 1.089159
S4 O8 1.475394
S4 N5 1.681829
N5 H15 1.016607
N5 C6 1.456095
C6 H16 1.091983
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 -741.35013017 Eh
Nuclear Repulsion 501.18407949 Eh
Electronic Energy -1242.53420966 Eh
One Electron Energy -2011.07771491 Eh
Two Electron Energy 768.54350525 Eh
Potential Energy -1479.49734447 Eh
Kinetic Energy 738.14721430 Eh
Virial Ratio 2.00433913

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.23615 -1.13983 0.09633
y -3.36155 2.21444 -1.14711
z 2.84203 -3.00518 -0.16315
μ [Debye] 2.95524

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -741.35013017 Eh
Dispersion correction -0.00998804 Eh
Final Single Point Energy -741.32322074 Eh
Nuclear Repulsion 501.18407949 Eh

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