GENERAL INFO

Title: /1-H'+2-H' 2-H'
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/502940
Program: Orca 6.1.0 - RELEASE
Author: Bandeira, Nuno: Calhorda, Maria José: Veiros, Luís Filipe
Formula: C15H15FeN
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 C18 2.269230
Fe1 C7 2.242541
Fe1 N2 2.181969
N2 C21 1.338178
N2 C10 1.338080
C3 H4 1.080304
C3 C7 1.424548
C3 C9 1.410624
C5 C6 1.423557
C5 H25 1.080266
C5 C19 1.415551
C6 C16 1.423715
C6 H32 1.080617
C7 C18 1.425956
C7 H8 1.078792
C9 H31 1.080747
C9 C13 1.414630
C10 C23 1.386724
C10 H30 1.084086
C11 C21 1.386992
C11 H12 1.082668
C11 C20 1.389613
C13 H26 1.081380
C13 C18 1.419687
C14 H15 1.080561
C14 C16 1.413808
C14 C19 1.417411
C16 H17 1.080409
C18 H28 1.079611
C19 H27 1.080029
C20 C23 1.389624
C20 H22 1.083520
C21 H29 1.082935
C23 H24 1.082639

Total SCF energy

Value Units
Total Energy -1899.33893663693289 Eh
Nuclear Repulsion 1629.49567328911235 Eh
Electronic Energy -3528.83461059811452 Eh
One Electron Energy -5847.82058571546713 Eh
Two Electron Energy 2318.98597511735261 Eh
Potential Energy -3794.48363691533405 Eh
Kinetic Energy 1895.14470027840116 Eh
Virial Ratio 2.00221314834583

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 5.146609849 -2.879538883 2.267070967
y 0.325252296 -0.632125682 -0.306873386
z -0.624352605 0.616075574 -0.008277031
μ [Debye] 5.815026423

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]= 1.99999
N[52]= 1.99999
N[53]= 1.99999
N[54]= 1.99999
N[55]= 1.99998
N[56]= 1.99998
N[57]= 1.99998
N[58]= 1.99997
N[59]= 1.99992
N[60]= 1.99991
N[61]= 1.99990
N[62]= 1.99984
N[63]= 1.99944
N[64]= 1.99932
N[65]= 1.99926
N[66]= 1.99761
N[67]= 1.99472
N[68]= 1.00000
N[69]= 1.00000
N[70]= 1.00000
N[71]= 1.00000
N[72]= 0.00528
N[73]= 0.00239
N[74]= 0.00074
N[75]= 0.00068
N[76]= 0.00056
N[77]= 0.00016
N[78]= 0.00010
N[79]= 0.00009
N[80]= 0.00008
N[81]= 0.00003
N[82]= 0.00002
N[83]= 0.00002
N[84]= 0.00002
N[85]= 0.00001
N[86]= 0.00001

Final results

Total Energy -1899.33893664 Eh
Dispersion correction -0.05875146 Eh
Final Single Point Energy -1899.4548473 Eh
Nuclear Repulsion 1629.49567329 Eh
Zero point vibrational energy 0.25440481 Eh
<S^2> 6.02 (expected value: 6)
Total enthalpy -1899.18293378 Eh
Electronic entropy 0.0015196 Eh
Vibrational entropy 0.02516436 Eh
Rotational entropy 0.01548045 Eh
Translational entropy 0.02025224 Eh
Final entropy 0.06241665 Eh
Final Gibbs free energy -1899.24535043 Eh

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