GENERAL INFO

Title: 2NiCu_Cu6mem_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451353
Program: Orca 6.0.0 - RELEASE
Author: Ieritano, Christian
Formula: C26H14CuF15N5Ni2O12
Calculation type: Single point Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 6
Charge 0

Bond distances

Atom1 Atom2 Distance
Cu1 O38 2.008372
Cu1 N4 1.997652
Cu1 N5 2.032813
Cu1 O36 1.950203
Ni2 O52 2.057701
Ni2 N8 2.086644
Ni2 O46 2.072710
Ni2 O36 2.034467
Ni2 N6 2.011496
Ni2 O59 2.095497
Ni3 O66 2.080588
Ni3 O53 2.038282
Ni3 O36 2.020318
Ni3 O39 2.060755
Ni3 O45 2.047417
Ni3 O73 2.106749
N4 C9 1.337544
N4 C17 1.354893
N5 C18 1.343349
N5 C23 1.338817
N6 C26 1.376054
N6 C23 1.320043
N7 C21 1.365180
N7 C23 1.408822
N7 C24 1.375320
N8 C34 1.338442
N8 C27 1.356093
C9 H10 1.082588
C9 C11 1.392724
C11 H12 1.083521
C11 C13 1.391386
C13 C15 1.392744
C13 H14 1.084459
C15 H16 1.082924
C15 C17 1.394023
C17 C18 1.465125
C18 C19 1.414821
C19 C21 1.366280
C19 H20 1.080593
C21 H22 1.082211
C24 C26 1.381094
C24 H25 1.078016
C26 C27 1.455889
C27 C28 1.395372
C28 H29 1.084288
C28 C30 1.391519
C30 H31 1.084763
C30 C32 1.394243
C32 C34 1.392928
C32 H33 1.083997
C34 H35 1.084276
O36 H37 1.003351
O38 C40 1.263366
O39 C40 1.246479
C40 C41 1.558987
C41 F43 1.347575
C41 F44 1.356874
C41 F42 1.358145
O45 C47 1.254978
O46 C47 1.250654
C47 C48 1.559450
C48 F51 1.354704
C48 F49 1.363343
C48 F50 1.351061
O52 C54 1.254647
O53 C54 1.254310
C54 C55 1.559885
C55 F56 1.358191
C55 F57 1.349819
C55 F58 1.360718
O59 C61 1.262619
O60 C61 1.248255
C61 C62 1.560652
C62 F65 1.362365
C62 F63 1.359071
C62 F64 1.351525
O66 C68 1.271340
O67 C68 1.241473
C68 C69 1.560399
C69 F72 1.351208
C69 F71 1.361936
C69 F70 1.354957
O73 H74 0.971217
O73 H75 0.999903

Solvation input

CPCM Dielectric -0.09661665544451Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Cu 1.6800
Ni 1.9560
N 1.8600
C 2.0400
H 1.3200
O 1.8240
F 1.7640

Total SCF energy

Value Units
Total Energy -8333.11385989137671 Eh
Nuclear Repulsion 14783.39687212015451 Eh
Electronic Energy -23116.41411535608495 Eh
One Electron Energy -41059.57560937349626 Eh
Two Electron Energy 17943.16149401741131 Eh
Potential Energy -16644.80418513319091 Eh
Kinetic Energy 8311.69032524181421 Eh
Virial Ratio 2.00257751838811

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.378759927 -10.582556261 6.796203666
y 11.888534721 -10.337437202 1.551097519
z -38.832646351 27.549440961 -11.283205391
μ [Debye] 33.711660153

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -8333.11385989 Eh
Dispersion correction -0.16155653 Eh
Final Single Point Energy -8333.27541642 Eh
CPCM Dielectric -0.09661666 Eh
Nuclear Repulsion 14783.39687212 Eh
Zero point vibrational energy 0.42053555 Eh
<S^2> 8.759 (expected value: 8.75)
Total enthalpy -8332.79338019 Eh
Electronic entropy 0.00169175 Eh
Vibrational entropy 0.10805615 Eh
Rotational entropy 0.0189317 Eh
Translational entropy 0.02220727 Eh
Final entropy 0.15088687 Eh
Final Gibbs free energy -8332.94426706 Eh

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