GENERAL INFO

Title: /1-H+2-H 2-H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502939
Program: Orca 6.1.0 - RELEASE
Author: Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula: C17H15FeN
Calculation type: Geometry optimization Minimum
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 C9 2.273662
Fe1 C5 2.285660
Fe1 N2 2.204558
N2 C10 1.342789
N2 C21 1.343205
C3 C9 1.426185
C3 H4 1.080659
C3 C7 1.418316
C5 H31 1.080482
C5 C19 1.419776
C5 C6 1.424721
C6 C28 1.494243
C6 C16 1.423517
C7 H8 1.080049
C7 C18 1.416856
C9 C13 1.424644
C9 C25 1.494993
C10 C28 1.516533
C10 C23 1.390917
C11 C20 1.387362
C11 H12 1.083525
C11 C21 1.390673
C13 H32 1.080860
C13 C18 1.413250
C14 C16 1.412933
C14 H15 1.080125
C14 C19 1.418155
C16 H17 1.081130
C18 H34 1.080200
C19 H33 1.079907
C20 C23 1.387194
C20 H22 1.084190
C21 C25 1.515849
C23 H24 1.083562
C25 H26 1.095839
C25 H27 1.095212
C28 H29 1.095302
C28 H30 1.095713

Total SCF energy

Value Units
Total Energy -1975.59851433494259 Eh
Nuclear Repulsion 1926.37558308307257 Eh
Electronic Energy -3901.97409856501326 Eh
One Electron Energy -6543.03903515766797 Eh
Two Electron Energy 2641.06493659265470 Eh
Potential Energy -3946.55256822439560 Eh
Kinetic Energy 1970.95405388945301 Eh
Virial Ratio 2.00235645292508

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.533991177 -3.595383139 1.938608038
y -0.777701150 0.572420639 -0.205280511
z 0.014970438 -0.008386847 0.006583591
μ [Debye] 4.955127182

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Natural orbitals

N[1]= 2.00000
N[2]= 2.00000
N[3]= 2.00000
N[4]= 2.00000
N[5]= 2.00000
N[6]= 2.00000
N[7]= 2.00000
N[8]= 2.00000
N[9]= 2.00000
N[10]= 2.00000
N[11]= 2.00000
N[12]= 2.00000
N[13]= 2.00000
N[14]= 2.00000
N[15]= 2.00000
N[16]= 2.00000
N[17]= 2.00000
N[18]= 2.00000
N[19]= 2.00000
N[20]= 2.00000
N[21]= 2.00000
N[22]= 2.00000
N[23]= 2.00000
N[24]= 2.00000
N[25]= 2.00000
N[26]= 2.00000
N[27]= 2.00000
N[28]= 2.00000
N[29]= 2.00000
N[30]= 2.00000
N[31]= 2.00000
N[32]= 2.00000
N[33]= 2.00000
N[34]= 2.00000
N[35]= 2.00000
N[36]= 2.00000
N[37]= 2.00000
N[38]= 2.00000
N[39]= 2.00000
N[40]= 2.00000
N[41]= 2.00000
N[42]= 2.00000
N[43]= 2.00000
N[44]= 2.00000
N[45]= 2.00000
N[46]= 2.00000
N[47]= 2.00000
N[48]= 2.00000
N[49]= 2.00000
N[50]= 2.00000
N[51]= 2.00000
N[52]= 2.00000
N[53]= 2.00000
N[54]= 2.00000
N[55]= 2.00000
N[56]= 1.99999
N[57]= 1.99999
N[58]= 1.99999
N[59]= 1.99999
N[60]= 1.99999
N[61]= 1.99999
N[62]= 1.99999
N[63]= 1.99998
N[64]= 1.99998
N[65]= 1.99992
N[66]= 1.99991
N[67]= 1.99991
N[68]= 1.99979
N[69]= 1.99973
N[70]= 1.99950
N[71]= 1.99910
N[72]= 1.99895
N[73]= 1.99435
N[74]= 1.00000
N[75]= 1.00000
N[76]= 1.00000
N[77]= 1.00000
N[78]= 0.00565
N[79]= 0.00105
N[80]= 0.00090
N[81]= 0.00050
N[82]= 0.00027
N[83]= 0.00021
N[84]= 0.00009
N[85]= 0.00009
N[86]= 0.00008
N[87]= 0.00002
N[88]= 0.00002
N[89]= 0.00001
N[90]= 0.00001
N[91]= 0.00001

Final results

Total Energy -1975.59851433 Eh
Dispersion correction -0.06447602 Eh
Final Single Point Energy -1975.73946039 Eh
Nuclear Repulsion 1926.37558308 Eh
Zero point vibrational energy 0.26897178 Eh
<S^2> 6.018 (expected value: 6)
Total enthalpy -1975.45351046 Eh
Electronic entropy 0.0015196 Eh
Vibrational entropy 0.02299634 Eh
Rotational entropy 0.01561801 Eh
Translational entropy 0.02037507 Eh
Final entropy 0.06050902 Eh
Final Gibbs free energy -1975.51401949 Eh

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