GENERAL INFO

Title: /NiII_initial/5-OTf/from_SN Nidppf_SN_5OTf_ircr_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494239
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H35F3FeNiO3P2S
Calculation type: Geometry optimization Minimum
Method: DFT ( r2scan-3c )

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 Fe19 2.052987
C1 C2 1.426408
C1 H6 1.081908
C1 C5 1.426687
C2 Fe19 2.031678
C2 C3 1.440708
C2 H7 1.081770
C3 Fe19 2.036130
C3 P20 1.817142
C3 C4 1.435516
C4 Fe19 2.054560
C4 H8 1.081531
C4 C5 1.424282
C5 Fe19 2.060748
C5 H9 1.081760
C10 Fe19 2.057263
C10 C11 1.425797
C10 C12 1.425372
C10 H13 1.082158
C11 Fe19 2.067189
C11 C14 1.421420
C11 H15 1.081617
C12 Fe19 2.031784
C12 H17 1.080550
C12 C16 1.440904
C14 Fe19 2.052703
C14 C16 1.437919
C14 H18 1.083333
C16 Fe19 2.028032
C16 P21 1.811409
P20 C33 1.835163
P20 Ni66 2.239719
P20 C22 1.834983
P21 C55 1.841087
P21 Ni66 2.120926
P21 C44 1.828075
C22 C24 1.397231
C22 C23 1.397953
C23 H26 1.086335
C23 C25 1.390610
C24 H28 1.087941
C24 C27 1.391646
C25 H30 1.086306
C25 C29 1.393619
C27 C29 1.391239
C27 H31 1.085863
C29 H32 1.086431
C33 C35 1.396653
C33 C34 1.399186
C34 H37 1.089289
C34 C36 1.389689
C35 C38 1.392267
C35 H39 1.086220
C36 C40 1.393041
C36 H41 1.086014
C38 H42 1.086236
C38 C40 1.391564
C40 H43 1.086207
C44 C45 1.398660
C44 C46 1.394127
C45 C47 1.388380
C45 H48 1.087744
C46 H50 1.083909
C46 C49 1.391494
C47 C51 1.393429
C47 H52 1.086186
C49 H53 1.085700
C49 C51 1.390507
C51 H54 1.086286
C55 C56 1.399917
C55 C57 1.394684
C56 H59 1.086607
C56 C58 1.389615
C57 H61 1.085631
C57 C60 1.392278
C58 C62 1.393910
C58 H63 1.086221
C60 H64 1.086230
C60 C62 1.390567
C62 H65 1.086259
Ni66 C67 1.804888
Ni66 C68 2.219491
C67 C68 1.343369
C67 C69 1.489982
C68 H72 1.099908
C68 C71 1.514427
C69 H75 1.093055
C69 H74 1.098143
C69 C73 1.555630
O70 S76 1.487944
C71 H78 1.095899
C71 C73 1.551027
C71 H77 1.097254
C73 H79 1.093265
C73 H80 1.095814
S76 O81 1.477140
S76 C83 1.891489
S76 O82 1.491337
C83 F86 1.345259
C83 F85 1.344134
C83 F84 1.349747

Total SCF energy

Value Units
Total Energy -5923.08793786580281 Eh
Nuclear Repulsion 10198.62537847352542 Eh
Electronic Energy -16121.71331633932823 Eh
One Electron Energy -28503.17395854355709 Eh
Two Electron Energy 12381.46064220422886 Eh
Potential Energy -11829.70141646380944 Eh
Kinetic Energy 5906.61347859800571 Eh
Virial Ratio 2.00278915478853

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.321051778 -2.604354404 3.716697374
y 43.613834293 -40.084330401 3.529503892
z 9.037210379 -7.858527685 1.178682694
μ [Debye] 13.368149144

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5923.08793787 Eh
Dispersion correction -0.06214103 Eh
Final Single Point Energy -5923.10637676 Eh
Nuclear Repulsion 10198.62537847 Eh
Zero point vibrational energy 0.64927063 Eh
Total enthalpy -5922.40802316 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08230632 Eh
Rotational entropy 0.0184963 Eh
Translational entropy 0.02186719 Eh
Final entropy 0.12266981 Eh
Final Gibbs free energy -5922.53069296 Eh

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