GENERAL INFO

Title: /sp/cys cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101900
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C3H7NO2S
Calculation type: Single point
Method: DFT ( B3LYP/G )

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 H4 1.098622
C1 C2 1.526034
C1 C3 1.525559
C1 N8 1.471424
C2 O11 1.205693
C2 O12 1.345841
C3 H5 1.092127
C3 H6 1.088416
C3 S7 1.833584
S7 H14 1.352136
N8 H10 1.015440
N8 H9 1.015590
O12 H13 0.969901

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

Radii (Å):
C 1.7000
H 1.2000
S 1.8000
N 1.5500
O 1.5200

Total SCF energy

Value Units
Total Energy -722.06557987 Eh
Nuclear Repulsion 379.92102827 Eh
Electronic Energy -1101.98660814 Eh
One Electron Energy -1745.48404429 Eh
Two Electron Energy 643.49743615 Eh
Potential Energy -1442.40588010 Eh
Kinetic Energy 720.34030022 Eh
Virial Ratio 2.00239509

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -5.60606 4.48004 -1.12602
y -1.68304 1.57603 -0.10701
z -0.21272 0.44115 0.22844
μ [Debye] 2.93306

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -722.06557987 Eh
Dispersion correction -0.02204291 Eh
Final Single Point Energy -722.08762278 Eh
Nuclear Repulsion 379.92102827 Eh

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