GENERAL INFO

Title: /NiII_final/3-PyOTf NiOTf3Pydppf_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494379
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
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 C5 1.425933
C1 H6 1.081656
C1 C2 1.425378
C1 Fe19 2.060705
C2 C3 1.439949
C2 H7 1.082505
C2 Fe19 2.028690
C3 P20 1.819293
C3 C4 1.438893
C3 Fe19 2.010484
C4 C5 1.425484
C4 Fe19 2.035315
C4 H8 1.080784
C5 Fe19 2.063434
C5 H9 1.081932
C10 C12 1.424697
C10 H13 1.081843
C10 Fe19 2.063261
C10 C11 1.426153
C11 C14 1.425662
C11 Fe19 2.058106
C11 H15 1.081870
C12 C16 1.436923
C12 H17 1.081482
C12 Fe19 2.046556
C14 H18 1.081901
C14 Fe19 2.030227
C14 C16 1.439963
C16 P21 1.820538
C16 Fe19 2.023411
P20 C33 1.837257
P20 C22 1.835470
P20 Ni66 2.143358
P21 C55 1.831722
P21 C44 1.843761
P21 Ni66 2.293660
C22 C24 1.396538
C22 C23 1.399067
C23 H26 1.086675
C23 C25 1.389960
C24 H28 1.087856
C24 C27 1.391570
C25 H30 1.086188
C25 C29 1.393470
C27 H31 1.086030
C27 C29 1.390914
C29 H32 1.086225
C33 C35 1.396150
C33 C34 1.398581
C34 C36 1.388202
C34 H37 1.085601
C35 C38 1.391919
C35 H39 1.086090
C36 H41 1.085859
C36 C40 1.392847
C38 H42 1.086108
C38 C40 1.390164
C40 H43 1.086186
C44 C45 1.400281
C44 C46 1.399888
C45 C47 1.391015
C45 H48 1.085271
C46 H50 1.086074
C46 C49 1.391211
C47 H52 1.086061
C47 C51 1.391635
C49 H53 1.086329
C49 C51 1.391432
C51 H54 1.086346
C55 C57 1.395262
C55 C56 1.396482
C56 H59 1.086714
C56 C58 1.390056
C57 H61 1.086507
C57 C60 1.390539
C58 H63 1.086168
C58 C62 1.393178
C60 H64 1.085650
C60 C62 1.390598
C62 H65 1.086285
Ni66 O74 1.941288
Ni66 C70 1.903480
C67 C68 1.391051
C67 H73 1.090022
C67 N84 1.335132
C68 H72 1.086621
C68 C69 1.389176
C69 C70 1.393232
C69 H71 1.087073
C70 C82 1.395975
O74 S75 1.543923
S75 O77 1.463225
S75 C78 1.894927
S75 O76 1.471416
C78 F81 1.343115
C78 F80 1.340230
C78 F79 1.340786
C82 H83 1.091613
C82 N84 1.339928

Total SCF energy

Value Units
Total Energy -5976.06376736699167 Eh
Nuclear Repulsion 10551.82134132616557 Eh
Electronic Energy -16527.88510869315724 Eh
One Electron Energy -29279.66295222300323 Eh
Two Electron Energy 12751.77784352984600 Eh
Potential Energy -11937.43735145860410 Eh
Kinetic Energy 5961.37358409161334 Eh
Virial Ratio 2.00246422792804

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.351093698 -5.748786833 3.602306865
y -17.772511514 14.855223614 -2.917287900
z 27.905485921 -26.207100891 1.698385030
μ [Debye] 12.548271371

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.06376737 Eh
Dispersion correction -0.06434571 Eh
Final Single Point Energy -5976.09522964 Eh
Nuclear Repulsion 10551.82134133 Eh
Zero point vibrational energy 0.62213267 Eh
Total enthalpy -5975.42492943 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.07977848 Eh
Rotational entropy 0.01848283 Eh
Translational entropy 0.02188582 Eh
Final entropy 0.12014713 Eh
Final Gibbs free energy -5975.54507656 Eh

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