GENERAL INFO

Title: /Ni_eta2_complexes/PhOTf Nidppf_e2_PhOTf_3_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494305
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 C2 1.425169
C1 C5 1.426330
C1 H6 1.081742
C1 Fe19 2.059385
C2 H7 1.082296
C2 C3 1.439478
C2 Fe19 2.034844
C3 P20 1.822181
C3 C4 1.436993
C3 Fe19 2.033468
C4 H8 1.081121
C4 Fe19 2.042279
C4 C5 1.426747
C5 H9 1.082170
C5 Fe19 2.058067
C10 H13 1.082076
C10 C11 1.426519
C10 C12 1.426209
C10 Fe19 2.058717
C11 C14 1.426508
C11 H15 1.081971
C11 Fe19 2.053255
C12 H17 1.081402
C12 C16 1.436036
C12 Fe19 2.051347
C14 H18 1.081796
C14 C16 1.439284
C14 Fe19 2.030033
C16 P21 1.827445
C16 Fe19 2.038795
P20 C22 1.841271
P20 Ni66 2.162530
P20 C33 1.839561
P21 C55 1.841796
P21 Ni66 2.162133
P21 C44 1.848581
C22 C23 1.398647
C22 C24 1.396672
C23 H26 1.087288
C23 C25 1.390364
C24 C27 1.392333
C24 H28 1.089608
C25 H30 1.086441
C25 C29 1.393643
C27 C29 1.391251
C27 H31 1.086257
C29 H32 1.086357
C33 C34 1.400585
C33 C35 1.397982
C34 H37 1.087592
C34 C36 1.390009
C35 H39 1.086458
C35 C38 1.391866
C36 C40 1.393494
C36 H41 1.086453
C38 C40 1.391572
C38 H42 1.086283
C40 H43 1.086048
C44 C45 1.400463
C44 C46 1.397028
C45 H48 1.086146
C45 C47 1.388411
C46 H50 1.085667
C46 C49 1.393690
C47 H52 1.086414
C47 C51 1.393773
C49 H53 1.086498
C49 C51 1.390034
C51 H54 1.086192
C55 C56 1.398494
C55 C57 1.396196
C56 C58 1.390275
C56 H59 1.087313
C57 H61 1.087590
C57 C60 1.392046
C58 C62 1.393985
C58 H63 1.086435
C60 H64 1.086354
C60 C62 1.391100
C62 H65 1.086402
Ni66 C72 2.013565
Ni66 C71 2.049900
C67 C68 1.412950
C67 H75 1.084492
C67 C69 1.369887
C68 O78 1.421211
C68 C70 1.364185
C69 H74 1.086943
C69 C71 1.427879
C70 C72 1.428747
C70 H77 1.084997
C71 C72 1.441258
C71 H73 1.090039
C72 H76 1.089392
O78 S79 1.641883
S79 O84 1.455419
S79 O85 1.453017
S79 C80 1.901919
C80 F83 1.334576
C80 F81 1.335824
C80 F82 1.334205

Solvation input

CPCM Dielectric -0.01813084190245Eh

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 -5960.63740481815694 Eh
Nuclear Repulsion 10048.77316485810297 Eh
Electronic Energy -16010.94068537105886 Eh
One Electron Energy -28251.12342614562658 Eh
Two Electron Energy 12240.18274077456772 Eh
Potential Energy -11909.80043760033550 Eh
Kinetic Energy 5949.16303278217856 Eh
Virial Ratio 2.00192873719761

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 13.175814094 -11.451399716 1.724414378
y -38.347559225 35.329866692 -3.017692533
z -15.052769571 15.380624987 0.327855415
μ [Debye] 8.873592049

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63740482 Eh
Final Single Point Energy -5960.63740482 Eh
CPCM Dielectric -0.01813084 Eh
Nuclear Repulsion 10048.77316486 Eh

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