GENERAL INFO

Title: 2NiCu_freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451356
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 N6 1.969709
Cu1 O38 1.989308
Cu1 N8 2.021958
Cu1 O36 1.954017
Ni2 O52 2.066069
Ni2 N4 2.059807
Ni2 O46 2.063847
Ni2 O36 2.039658
Ni2 N5 2.067347
Ni2 O59 2.086205
Ni3 O66 2.076153
Ni3 O53 2.036884
Ni3 O36 2.024434
Ni3 O39 2.063131
Ni3 O45 2.048743
Ni3 O73 2.105269
N4 C17 1.353823
N4 C9 1.336917
N5 C23 1.333752
N5 C18 1.340865
N6 C23 1.327824
N6 C26 1.379320
N7 C24 1.377285
N7 C21 1.366972
N7 C23 1.403586
N8 C27 1.357220
N8 C34 1.339549
C9 C11 1.394241
C9 H10 1.083502
C11 H12 1.083953
C11 C13 1.391650
C13 H14 1.084539
C13 C15 1.392378
C15 C17 1.395983
C15 H16 1.082944
C17 C18 1.468809
C18 C19 1.417292
C19 C21 1.365121
C19 H20 1.080667
C21 H22 1.082127
C24 H25 1.077943
C24 C26 1.376931
C26 C27 1.451605
C27 C28 1.393428
C28 H29 1.084059
C28 C30 1.391544
C30 H31 1.084662
C30 C32 1.394110
C32 H33 1.083608
C32 C34 1.391183
C34 H35 1.083171
O36 H37 1.002152
O38 C40 1.263605
O39 C40 1.246377
C40 C41 1.558493
C41 F43 1.347608
C41 F42 1.357331
C41 F44 1.357894
O45 C47 1.253763
O46 C47 1.252028
C47 C48 1.559149
C48 F51 1.353909
C48 F49 1.363531
C48 F50 1.351140
O52 C54 1.254423
O53 C54 1.253646
C54 C55 1.559950
C55 F56 1.358501
C55 F57 1.349556
C55 F58 1.360321
O59 C61 1.264007
O60 C61 1.247281
C61 C62 1.560629
C62 F65 1.362222
C62 F63 1.358990
C62 F64 1.351319
O66 C68 1.270346
O67 C68 1.242397
C68 C69 1.560131
C69 F72 1.351466
C69 F71 1.362078
C69 F70 1.354713
O73 H74 0.971126
O73 H75 1.000854

Solvation input

CPCM Dielectric -0.09249320635637Eh

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 -8333.11725335138908 Eh
Nuclear Repulsion 14777.37179277096584 Eh
Electronic Energy -23110.39655291599775 Eh
One Electron Energy -41047.64933963019575 Eh
Two Electron Energy 17937.25278671419801 Eh
Potential Energy -16644.82066948215652 Eh
Kinetic Energy 8311.70341613076744 Eh
Virial Ratio 2.00257634760873

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 16.913103995 -10.554507030 6.358596965
y 13.715350051 -11.010110909 2.705239143
z -38.546452740 27.519959433 -11.026493307
μ [Debye] 33.075973961

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -8333.11725335 Eh
Dispersion correction -0.16135247 Eh
Final Single Point Energy -8333.27860582 Eh
CPCM Dielectric -0.09249321 Eh
Nuclear Repulsion 14777.37179277 Eh
Zero point vibrational energy 0.42074582 Eh
<S^2> 8.759 (expected value: 8.75)
Total enthalpy -8332.7963378 Eh
Electronic entropy 0.00169175 Eh
Vibrational entropy 0.10835318 Eh
Rotational entropy 0.01893276 Eh
Translational entropy 0.02220727 Eh
Final entropy 0.15118496 Eh
Final Gibbs free energy -8332.94752276 Eh

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