GENERAL INFO

Title: S_16_P_1_16_O_P_1_16_O_opt_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487361
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
C1 N2 1.449123
C1 H11 1.088360
C1 H10 1.090643
C1 H9 1.098052
N2 S4 1.727037
N2 C3 1.449605
C3 H14 1.098334
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 1.090689
C6 H16 1.095696
C7 H18 1.087294
C7 H19 1.094114
C7 H20 1.090517

Total SCF energy

Value Units
Total Energy -741.33550508 Eh
Nuclear Repulsion 533.39335394 Eh
Electronic Energy -1274.72885902 Eh
One Electron Energy -2075.28579278 Eh
Two Electron Energy 800.55693376 Eh
Potential Energy -1479.42985701 Eh
Kinetic Energy 738.09435193 Eh
Virial Ratio 2.00439125

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 0.20458 -0.19860 0.00598
y 6.18420 -5.01940 1.16481
z -2.88052 2.96913 0.08861
μ [Debye] 2.96930

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -741.33550508 Eh
Dispersion correction -0.01105319 Eh
Final Single Point Energy -741.30851875 Eh
Nuclear Repulsion 533.39335394 Eh

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