GENERAL INFO

Title: /opt/cys sp_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101881
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 N6 1.517764
C1 C3 1.594571
C1 H2 1.089080
C1 C9 1.516755
C3 O5 1.225520
C3 O4 1.258468
N6 H14 1.000000
N6 H8 1.000000
N6 H7 1.000000
C9 H11 1.091159
C9 H10 1.086855
C9 S12 1.854748
S12 H13 1.350225

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

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

Total SCF energy

Value Units
Total Energy -722.07888259 Eh
Nuclear Repulsion 376.03461778 Eh
Electronic Energy -1098.11350038 Eh
One Electron Energy -1737.17599611 Eh
Two Electron Energy 639.06249574 Eh
Potential Energy -1442.52529045 Eh
Kinetic Energy 720.44640786 Eh
Virial Ratio 2.00226592

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.21331 -0.90906 0.30425
y -3.23015 -0.16914 -3.39929
z -2.96030 -0.08790 -3.04820
μ [Debye] 11.63113

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -722.07888259 Eh
Dispersion correction -0.02293195 Eh
Final Single Point Energy -722.10181455 Eh
Nuclear Repulsion 376.03461778 Eh

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