GENERAL INFO

Title: thiocyanate-2e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315254
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: CNS
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
N1 C2 1.169575
C2 S3 1.651388

Total SCF energy

Value Units
Total Energy -490.03967532 Eh
Nuclear Repulsion 70.77543761 Eh
Electronic Energy -560.81511294 Eh
One Electron Energy -805.49474908 Eh
Two Electron Energy 244.67963614 Eh
Potential Energy -979.47901626 Eh
Kinetic Energy 489.43934094 Eh
Virial Ratio 2.00122658
MP2 Energy -490.2962022 Eh
Dispersion correction -0.001748818 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.03712 1.00667 0.96955
y 0.01346 -0.36529 -0.35183
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.62163

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -490.03967532 Eh
Final Single Point Energy -490.29795102
Nuclear Repulsion 70.77543761 Eh
MP2 Energy -490.2962022 Eh
Dispersion correction -0.001748818 Eh

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