GENERAL INFO

Title: /opt/Se_Cl_cys sp_Se_Cl_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101883
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12ClNO2SeS
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 1.524553
C1 H2 1.088793
C1 C3 1.600103
C1 C9 1.510724
C3 O4 1.259964
C3 O5 1.224063
N6 H12 1.000000
N6 H7 1.000000
N6 H8 1.000001
C9 H10 1.091410
C9 H11 1.093645
C9 S14 1.842110
Se13 S14 2.419353
Se13 C16 1.976726
Se13 C20 1.969712
C16 H17 1.087990
C16 H19 1.086389
C16 H18 1.086695
C20 H21 1.086261
C20 H22 1.087145
C20 H23 1.085268

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

Radii (Å):
C 1.7000
H 1.2000
O 1.5200
N 1.5500
Se 1.9000
S 1.8000
Cl 1.7500

Total SCF energy

Value Units
Total Energy -3662.82713636 Eh
Nuclear Repulsion 1244.05326490 Eh
Electronic Energy -4906.88040127 Eh
One Electron Energy -7553.00732862 Eh
Two Electron Energy 2646.12692735 Eh
Potential Energy -7338.04955967 Eh
Kinetic Energy 3675.22242331 Eh
Virial Ratio 1.99662734

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 1.19330 -2.69039 -1.49708
y 1.44400 -3.33282 -1.88882
z 29.51813 -30.46557 -0.94744
μ [Debye] 6.58248

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3662.82713636 Eh
Dispersion correction -0.05088388 Eh
Final Single Point Energy -3662.87802025 Eh
Nuclear Repulsion 1244.0532649 Eh

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