GENERAL INFO

Title: thiocyanate-1e
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315255
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 2
Charge 0

Bond distances

Atom1 Atom2 Distance
N1 C2 1.169575
C2 S3 1.651388

Total SCF energy

Value Units
Total Energy -490.47725225 Eh
Nuclear Repulsion 70.77543761 Eh
Electronic Energy -561.25268986 Eh
One Electron Energy -814.57020267 Eh
Two Electron Energy 253.31751281 Eh
Potential Energy -980.39179275 Eh
Kinetic Energy 489.91454050 Eh
Virial Ratio 2.00114859
MP2 Energy -490.7304685 Eh
Dispersion correction -0.001748818 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -0.03712 1.01037 0.97325
y 0.01346 -0.36668 -0.35321
z 0.00000 -0.00000 -0.00000
μ [Debye] 2.63168

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -490.47725225 Eh
Final Single Point Energy -490.73221731
Nuclear Repulsion 70.77543761 Eh
<S^2> 0.825 (expected value: 0.75)
MP2 Energy -490.7304685 Eh
Dispersion correction -0.001748818 Eh

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