GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494307
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H33F3FeNiO3P2S
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 H6 1.081794
C1 C2 1.425207
C1 C5 1.426675
C1 Fe19 2.058735
C2 C3 1.439271
C2 H7 1.082130
C2 Fe19 2.035783
C3 P20 1.820602
C3 C4 1.436639
C3 Fe19 2.033534
C4 H8 1.081188
C4 Fe19 2.041801
C4 C5 1.426784
C5 H9 1.082221
C5 Fe19 2.056635
C10 H13 1.082072
C10 C11 1.426477
C10 C12 1.425850
C10 Fe19 2.058434
C11 H15 1.082019
C11 C14 1.426969
C11 Fe19 2.051099
C12 C16 1.434964
C12 Fe19 2.055931
C12 H17 1.081594
C14 C16 1.439121
C14 H18 1.081974
C14 Fe19 2.030433
C16 P21 1.830218
C16 Fe19 2.044961
P20 C22 1.841486
P20 Ni66 2.158605
P20 C33 1.840015
P21 C55 1.842310
P21 C44 1.847269
P21 Ni66 2.167841
C22 C23 1.398700
C22 C24 1.397028
C23 H26 1.087347
C23 C25 1.390472
C24 C27 1.392320
C24 H28 1.089478
C25 H30 1.086422
C25 C29 1.393607
C27 C29 1.391405
C27 H31 1.086279
C29 H32 1.086389
C33 C34 1.400576
C33 C35 1.396888
C34 H37 1.087923
C34 C36 1.389177
C35 C38 1.392734
C35 H39 1.086485
C36 C40 1.393947
C36 H41 1.086411
C38 H42 1.086466
C38 C40 1.391052
C40 H43 1.086076
C44 C46 1.397550
C44 C45 1.400058
C45 H48 1.084424
C45 C47 1.388613
C46 H50 1.085366
C46 C49 1.393503
C47 C51 1.393388
C47 H52 1.086358
C49 C51 1.390693
C49 H53 1.086554
C51 H54 1.086338
C55 C56 1.397820
C55 C57 1.396829
C56 C58 1.390368
C56 H59 1.086792
C57 H61 1.087324
C57 C60 1.391433
C58 C62 1.393267
C58 H63 1.086479
C60 H64 1.086410
C60 C62 1.391246
C62 H65 1.086383
Ni66 C71 2.026118
Ni66 C72 2.017111
C67 C68 1.420259
C67 H77 1.084633
C67 C69 1.362665
C68 H76 1.085617
C68 C70 1.371867
C69 O78 1.422426
C69 C71 1.423221
C70 H75 1.086795
C70 C72 1.429741
C71 C72 1.442395
C71 H73 1.088798
C72 H74 1.089401
O78 S79 1.639658
S79 O81 1.459953
S79 C82 1.900724
S79 O80 1.455756
C82 F85 1.336734
C82 F84 1.330727
C82 F83 1.332030

Solvation input

CPCM Dielectric -0.01707398344318Eh

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

Total SCF energy

Value Units
Total Energy -5960.63871649207431 Eh
Nuclear Repulsion 10226.24285385848452 Eh
Electronic Energy -16188.40982347769750 Eh
One Electron Energy -28606.61367639413584 Eh
Two Electron Energy 12418.20385291643834 Eh
Potential Energy -11909.81281822581695 Eh
Kinetic Energy 5949.17410173374265 Eh
Virial Ratio 2.00192709350278

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 14.261185757 -11.722004882 2.539180875
y -12.134221039 10.874012915 -1.260208125
z 33.701948207 -32.543886420 1.158061787
μ [Debye] 7.783328775

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63871649 Eh
Final Single Point Energy -5960.63871649 Eh
CPCM Dielectric -0.01707398 Eh
Nuclear Repulsion 10226.24285386 Eh

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