GENERAL INFO

Title: /opt/Sulfox sp_Se_sulfox_cys
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/101888
Program: Orca 3.0.3 - RELEASE
Author: Dias da Silva, Gabriela
Formula: C5H12NO2SeS
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 1

Bond distances

Atom1 Atom2 Distance
Se1 S10 2.465190
Se1 C2 1.964445
Se1 C6 1.965147
C2 H3 1.088604
C2 H4 1.088099
C2 H5 1.087824
C6 H9 1.087965
C6 H7 1.088381
C6 H8 1.087651
S10 C11 1.856002
C11 H13 1.093092
C11 H12 1.088073
C11 C14 1.516265
C14 C16 1.560386
C14 H15 1.090756
C14 N19 1.516558
C16 O18 1.224305
C16 O17 1.268298
N19 H22 1.000000
N19 H20 1.000000
N19 H21 1.000000

Solvation input

Parameters:
Epsilon 78.3550
Refractive Index 1.0000

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

Total SCF energy

Value Units
Total Energy -3202.43144669 Eh
Nuclear Repulsion 986.02826708 Eh
Electronic Energy -4188.45971376 Eh
One Electron Energy -6388.47686396 Eh
Two Electron Energy 2200.01715020 Eh
Potential Energy -6418.25478385 Eh
Kinetic Energy 3215.82333717 Eh
Virial Ratio 1.99583563

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.01569 2.56457 2.54888
y 19.17231 -19.70925 -0.53694
z 1.45999 -5.76425 -4.30426
μ [Debye] 12.78798

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3202.43144669 Eh
Dispersion correction -0.0417733 Eh
Final Single Point Energy -3202.47321999 Eh
Nuclear Repulsion 986.02826708 Eh

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