GENERAL INFO

Title: /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B2_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494355
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 TS
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 1.425556
C1 C2 1.425159
C1 H6 1.081719
C1 Fe19 2.059733
C2 H7 1.082457
C2 C3 1.439575
C2 Fe19 2.033726
C3 P20 1.822681
C3 C4 1.437721
C3 Fe19 2.030661
C4 C5 1.425704
C4 H8 1.080808
C4 Fe19 2.041835
C5 H9 1.082010
C5 Fe19 2.060865
C10 C12 1.425693
C10 C11 1.426004
C10 H13 1.081909
C10 Fe19 2.061775
C11 C14 1.424635
C11 H15 1.081660
C11 Fe19 2.060351
C12 H17 1.080995
C12 C16 1.437958
C12 Fe19 2.042642
C14 H18 1.082352
C14 C16 1.440759
C14 Fe19 2.030959
C16 P21 1.810471
C16 Fe19 2.024405
P20 C22 1.827997
P20 C33 1.833714
P20 Ni66 2.161970
P21 C55 1.834366
P21 C44 1.838719
P21 Ni66 2.214411
C22 C23 1.397970
C22 C24 1.395285
C23 H26 1.087042
C23 C25 1.390240
C24 H28 1.087602
C24 C27 1.390130
C25 H30 1.086135
C25 C29 1.392712
C27 C29 1.391151
C27 H31 1.085664
C29 H32 1.086174
C33 C34 1.398902
C33 C35 1.398603
C34 C36 1.390331
C34 H37 1.084035
C35 H39 1.086276
C35 C38 1.391157
C36 C40 1.392139
C36 H41 1.085759
C38 H42 1.086161
C38 C40 1.392107
C40 H43 1.086225
C44 C45 1.400045
C44 C46 1.395679
C45 C47 1.388506
C45 H48 1.087930
C46 C49 1.393061
C46 H50 1.086106
C47 H52 1.086156
C47 C51 1.393699
C49 H53 1.086137
C49 C51 1.390183
C51 H54 1.085957
C55 C56 1.398685
C55 C57 1.396783
C56 C58 1.389500
C56 H59 1.087447
C57 H61 1.089609
C57 C60 1.392172
C58 C62 1.394027
C58 H63 1.086180
C60 H64 1.085912
C60 C62 1.390760
C62 H65 1.086240
Ni66 C69 2.173552
Ni66 C70 1.809808
C67 N84 1.346591
C67 H73 1.088584
C67 C68 1.382437
C68 C69 1.405738
C68 H72 1.086770
C69 C70 1.401608
C69 H71 1.093370
C70 C82 1.397723
O74 S75 1.519560
S75 O76 1.471200
S75 O77 1.472646
S75 C78 1.894034
C78 F79 1.350441
C78 F81 1.340408
C78 F80 1.347246
C82 N84 1.329491
C82 H83 1.087866

Total SCF energy

Value Units
Total Energy -5976.01414179576022 Eh
Nuclear Repulsion 10270.70790340648455 Eh
Electronic Energy -16246.72204520224477 Eh
One Electron Energy -28717.25161955692965 Eh
Two Electron Energy 12470.52957435468488 Eh
Potential Energy -11935.21130739666660 Eh
Kinetic Energy 5959.19716560090637 Eh
Virial Ratio 2.00282202043791

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 25.497587203 -20.283973718 5.213613486
y 10.114033621 -10.974499287 -0.860465666
z -14.847700008 12.067556977 -2.780143031
μ [Debye] 15.176761060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.0141418 Eh
Dispersion correction -0.06173345 Eh
Final Single Point Energy -5976.03762718 Eh
Nuclear Repulsion 10270.70790341 Eh
Zero point vibrational energy 0.61956699 Eh
Total enthalpy -5975.36284047 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.08129639 Eh
Rotational entropy 0.01854114 Eh
Translational entropy 0.02188582 Eh
Final entropy 0.12172335 Eh
Final Gibbs free energy -5975.4838857 Eh

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