GENERAL INFO

Title: hexa-F_Pr_complex
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467189
Program: Orca 5.0.4 - RELEASE
Author: Anton, Pozdeev
Formula: C18H12F6N7O11Pr
Calculation type: Single point Minimum
Method: DFT ( PBE D3 )

JOB |

Atomic coordinates [Å]

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

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
C1 C3 1.414372
C1 F51 1.329582
C1 C2 1.396513
C2 F55 1.334803
C2 C4 1.411067
C3 C5 1.431166
C3 C7 1.433625
C4 N6 1.337395
C4 C15 1.511534
C5 C10 1.451886
C5 N6 1.345471
N6 Pr37 2.715799
C7 C8 1.379298
C7 F54 1.337042
C8 F53 1.337266
C8 C9 1.433035
C9 C11 1.414351
C9 C10 1.430980
C10 N12 1.342944
C11 F50 1.330264
C11 C14 1.396814
N12 C13 1.335593
N12 Pr37 2.739027
C13 C17 1.511674
C13 C14 1.412263
C14 F52 1.334903
C15 N19 1.336107
C15 O16 1.264072
O16 Pr37 2.535190
C17 O18 1.264383
C17 N20 1.337236
O18 Pr37 2.517887
N19 C25 1.462097
N19 C21 1.460763
N20 C33 1.462604
N20 C29 1.461057
C21 H22 1.104929
C21 H24 1.105419
C21 H23 1.100454
C25 H28 1.107391
C25 H27 1.103644
C25 H26 1.100476
C29 H30 1.100379
C29 H32 1.105271
C29 H31 1.104922
C33 H35 1.103879
C33 H34 1.107295
C33 H36 1.100150
Pr37 O49 2.625097
Pr37 O41 2.593327
Pr37 O40 2.587021
Pr37 O48 2.609319
Pr37 O44 2.587589
Pr37 O45 2.612615
N38 O39 1.229312
N38 O41 1.281038
N38 O40 1.281621
N42 O44 1.282955
N42 O45 1.277779
N42 O43 1.230223
N46 O48 1.280715
N46 O47 1.232341
N46 O49 1.277938

Solvation input

CPCM Dielectric -0.07590628Eh

Parameters:
Epsilon 80.4000
Refrac 1.3300
Epsilon function type CPCM

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

Total SCF energy

Value Units
Total Energy -2531.57865376 Eh
Nuclear Repulsion 5994.93155074 Eh
Electronic Energy -8526.51020450 Eh
One Electron Energy -15430.73352805 Eh
Two Electron Energy 6904.22332355 Eh
Potential Energy -5017.63086655 Eh
Kinetic Energy 2486.05221279 Eh
Virial Ratio 2.01831275

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -34.00063 31.94316 -2.05747
y -132.12697 125.58765 -6.53932
z -37.11575 35.42844 -1.68731
μ [Debye] 17.94497

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -2531.57865376 Eh
Dispersion correction -0.08372504 Eh
Final Single Point Energy -2531.66237881 Eh
CPCM Dielectric -0.07590628 Eh
Nuclear Repulsion 5994.93155074 Eh
Zero point vibrational energy 0.32794969 Eh
Total enthalpy -2531.29029637 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07490245 Eh
Rotational entropy 0.01813447 Eh
Translational entropy 0.02173847 Eh
Final entropy 0.1147754 Eh
Final Gibbs free energy -2531.40507177 Eh

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