GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494281
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
Calculation type: Single point
Method: DFT ( wb97m-v )

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 1.426111
C1 C2 1.425472
C1 H6 1.081758
C1 Fe19 2.056927
C2 H7 1.082396
C2 C3 1.439974
C2 Fe19 2.031608
C3 P20 1.822169
C3 Fe19 2.034132
C3 C4 1.436917
C4 C5 1.426574
C4 Fe19 2.043816
C4 H8 1.080973
C5 Fe19 2.058514
C5 H9 1.082123
C10 Fe19 2.058326
C10 C12 1.426708
C10 C11 1.426436
C10 H13 1.082098
C11 Fe19 2.056975
C11 C14 1.425683
C11 H15 1.081833
C12 Fe19 2.046563
C12 H17 1.081360
C12 C16 1.436083
C14 Fe19 2.033283
C14 C16 1.439221
C14 H18 1.082146
C16 Fe19 2.034596
C16 P21 1.823352
P20 C22 1.835456
P20 C33 1.840754
P20 Ni66 2.173599
P21 C55 1.839480
P21 C44 1.844752
P21 Ni66 2.172828
C22 C23 1.398581
C22 C24 1.396206
C23 H26 1.087217
C23 C25 1.389976
C24 H28 1.089178
C24 C27 1.391860
C25 H30 1.086346
C25 C29 1.393661
C27 C29 1.390846
C27 H31 1.086030
C29 H32 1.086306
C33 C34 1.400086
C33 C35 1.398183
C34 H37 1.086006
C34 C36 1.390217
C35 H39 1.086541
C35 C38 1.391773
C36 C40 1.392845
C36 H41 1.086259
C38 H42 1.086429
C38 C40 1.391821
C40 H43 1.086102
C44 C45 1.400874
C44 C46 1.396977
C45 C47 1.389361
C45 H48 1.088784
C46 C49 1.393342
C46 H50 1.085999
C47 H52 1.086424
C47 C51 1.393629
C49 H53 1.086484
C49 C51 1.390311
C51 H54 1.086372
C55 C56 1.397973
C55 C57 1.395737
C56 C58 1.390204
C56 H59 1.087475
C57 H61 1.088992
C57 C60 1.391733
C58 C62 1.393665
C58 H63 1.086371
C60 H64 1.086397
C60 C62 1.391121
C62 H65 1.086401
Ni66 C68 1.953776
Ni66 C67 2.014672
C67 C68 1.446101
C67 N84 1.379517
C67 H73 1.093558
C68 O76 1.448339
C68 C71 1.421278
C69 H70 1.085941
C69 C71 1.372216
C69 C74 1.419084
C71 H72 1.085957
C74 N84 1.311867
C74 H75 1.090622
O76 S77 1.644509
S77 O78 1.457441
S77 O79 1.455666
S77 C80 1.904441
C80 F83 1.335404
C80 F82 1.335326
C80 F81 1.332909

Solvation input

CPCM Dielectric -0.01909881260935Eh

Parameters:
Epsilon 2.2706
Refrac 1.5011
Epsilon function type CPCM

Radii (Å):
C 1.8500
H 1.2000
Fe 1.9400
P 2.1200
Ni 1.8400
O 2.2940
S 2.4900
F 1.7300
N 1.8900

Total SCF energy

Value Units
Total Energy -5976.69095566186661 Eh
Nuclear Repulsion 10338.98199315490638 Eh
Electronic Energy -16317.20120233881062 Eh
One Electron Energy -28854.00058916788839 Eh
Two Electron Energy 12536.79938682907778 Eh
Potential Energy -11941.86068546531897 Eh
Kinetic Energy 5965.16972980345236 Eh
Virial Ratio 2.00193141626815

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 30.879056841 -27.814140958 3.064915883
y 3.723552274 -4.226837597 -0.503285323
z -8.928403485 8.537897379 -0.390506106
μ [Debye] 7.956883573

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69095566 Eh
Final Single Point Energy -5976.69095566 Eh
CPCM Dielectric -0.01909881 Eh
Nuclear Repulsion 10338.98199315 Eh

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