GENERAL INFO

Title: /1-H'+2-H' Ferrocene High Spin
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502942
Program: Orca 6.1.1 - RELEASE
Author: Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula: C10H10Fe
Calculation type: Geometry optimization
Method: DFT ( TPSSh )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 5
Charge 0

Bond distances

Atom1 Atom2 Distance
Fe1 C10 2.220253
Fe1 C2 2.228276
Fe1 C8 2.219966
Fe1 C12 2.227455
C2 C6 1.422889
C2 H3 1.079937
C2 C8 1.430055
C4 H16 1.080059
C4 C15 1.417430
C4 C5 1.417191
C5 C12 1.422848
C5 H21 1.080139
C6 C14 1.417087
C6 H7 1.080153
C8 H20 1.079916
C8 C9 1.423459
C9 C14 1.417575
C9 H17 1.080121
C10 H11 1.079916
C10 C12 1.429933
C10 C15 1.423686
C12 H13 1.079920
C14 H19 1.080062
C15 H18 1.080115

Total SCF energy

Value Units
Total Energy -1650.92652061488207 Eh
Nuclear Repulsion 922.87428502953696 Eh
Electronic Energy -2573.80080165108848 Eh
One Electron Energy -4103.48118826292375 Eh
Two Electron Energy 1529.68038661183527 Eh
Potential Energy -3298.97571669659692 Eh
Kinetic Energy 1648.04919608171485 Eh
Virial Ratio 2.00174589723414

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -1.499984717 1.601968603 0.101983886
y -0.015836964 0.017779371 0.001942406
z -0.006484977 0.009616610 0.003131632
μ [Debye] 0.259391613

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -1650.92652061 Eh
Dispersion correction -0.02911168 Eh
Final Single Point Energy -1651.029428 Eh
Nuclear Repulsion 922.87428503 Eh
<S^2> 6.015 (expected value: 6)

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