GENERAL INFO

Title: 3Co_Freq
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451358
Program: Orca 6.0.1 - RELEASE
Author: Ieritano, Christian
Formula: C26H16Co3F15N5O13
Calculation type: Single point Minimum
Method: DFT ( TPSS )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 10
Charge 0

Bond distances

Atom1 Atom2 Distance
Co1 O16 2.127832
Co1 N4 2.106907
Co1 O12 2.114370
Co1 O9 2.070943
Co1 O17 2.089992
Co1 N8 2.123430
Co2 O18 2.090957
Co2 O9 2.087850
Co2 O10 2.086933
Co2 O13 2.077707
Co2 O11 2.070929
Co3 O14 2.097776
Co3 O9 2.057293
Co3 N6 2.090354
Co3 O15 2.084081
Co3 N5 2.131981
N4 C28 1.339840
N4 C22 1.353398
N5 C30 1.354403
N5 C32 1.342223
N6 C31 1.328071
N6 C25 1.379035
N7 C31 1.408830
N7 C40 1.372388
N7 C54 1.366308
N8 C31 1.339121
N8 C27 1.342933
O9 H78 0.989085
O10 C21 1.254224
O11 C20 1.251878
O12 C21 1.253217
O13 C26 1.251416
O14 C24 1.252300
O15 C20 1.256708
O16 C23 1.255329
O17 C26 1.257470
O18 C24 1.255430
O19 C23 1.256808
C20 C48 1.557657
C21 C53 1.558897
C22 C34 1.397506
C22 C27 1.467346
C23 C52 1.560642
C24 C51 1.558740
C25 C30 1.452923
C25 C40 1.379936
C26 C74 1.557471
C27 C46 1.418057
C28 C38 1.392588
C28 H29 1.083385
C30 C36 1.396694
C32 H33 1.083836
C32 C44 1.391392
C34 C42 1.391373
C34 H35 1.082725
C36 C49 1.390350
C36 H37 1.084118
C38 H39 1.083988
C38 C42 1.392477
C40 H41 1.078127
C42 H43 1.084650
C44 H45 1.084005
C44 C49 1.395002
C46 C54 1.363713
C46 H47 1.080431
C48 F63 1.350023
C48 F66 1.358056
C48 F64 1.360988
C49 H50 1.084846
C51 F59 1.361321
C51 F56 1.350722
C51 F67 1.356511
C52 F62 1.360571
C52 F58 1.358867
C52 F57 1.350810
C53 F61 1.359151
C53 F65 1.350036
C53 F60 1.359962
C54 H55 1.082179
O68 H70 0.972543
O68 H69 0.972105
O71 H73 0.986597
O71 H72 0.970895
C74 F75 1.349735
C74 F77 1.360151
C74 F76 1.359130

Solvation input

CPCM Dielectric -0.07904096973300Eh

Parameters:
Epsilon 36.7630
Refrac 1.3442
Epsilon function type CPCM

Radii (Å):
Co 2.4000
N 1.8600
O 1.8240
C 2.0400
H 1.3200
F 1.7640

Total SCF energy

Value Units
Total Energy -7900.81291970748680 Eh
Nuclear Repulsion 14851.62646806199518 Eh
Electronic Energy -22752.36034679974910 Eh
One Electron Energy -40575.42857732667471 Eh
Two Electron Energy 17823.06823052692562 Eh
Potential Energy -15780.68681412534897 Eh
Kinetic Energy 7879.87389441786218 Eh
Virial Ratio 2.00265727923698

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 10.246213365 -7.600767556 2.645445808
y -6.256207332 5.121297316 -1.134910016
z 50.116630599 -40.664674390 9.451956209
μ [Debye] 25.114440968

Frontier orbitals

Spin UP orbitals

All Homo/Lumo range:

Spin DOWN orbitals

All Homo/Lumo range:

Final results

Total Energy -7900.81291971 Eh
Dispersion correction -0.16353006 Eh
Final Single Point Energy -7900.97644977 Eh
CPCM Dielectric -0.07904097 Eh
Nuclear Repulsion 14851.62646806 Eh
Zero point vibrational energy 0.44308377 Eh
<S^2> 24.776 (expected value: 24.75)
Total enthalpy -7900.46791664 Eh
Electronic entropy 0.00217406 Eh
Vibrational entropy 0.11621768 Eh
Rotational entropy 0.01900859 Eh
Translational entropy 0.02222576 Eh
Final entropy 0.15962609 Eh
Final Gibbs free energy -7900.62754272 Eh

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