GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494291
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 C2 1.425632
C1 H6 1.081815
C1 Fe19 2.057608
C1 C5 1.426804
C2 C3 1.438584
C2 H7 1.082503
C2 Fe19 2.037146
C3 P20 1.819572
C3 C4 1.436061
C3 Fe19 2.038718
C4 Fe19 2.045024
C4 C5 1.426489
C4 H8 1.081280
C5 Fe19 2.056767
C5 H9 1.082147
C10 H13 1.081997
C10 C11 1.426818
C10 Fe19 2.056149
C10 C12 1.426238
C11 H15 1.081986
C11 C14 1.426629
C11 Fe19 2.050264
C12 Fe19 2.057425
C12 C16 1.433592
C12 H17 1.081747
C14 Fe19 2.036144
C14 H18 1.082065
C14 C16 1.438232
C16 P21 1.826091
C16 Fe19 2.050693
P20 Ni66 2.143046
P20 C33 1.838500
P20 C22 1.840961
P21 C55 1.839679
P21 C44 1.839497
P21 Ni66 2.179591
C22 C24 1.396910
C22 C23 1.398643
C23 C25 1.390537
C23 H26 1.087446
C24 H28 1.089011
C24 C27 1.392060
C25 H30 1.086417
C25 C29 1.393601
C27 C29 1.391483
C27 H31 1.086272
C29 H32 1.086380
C33 C35 1.396834
C33 C34 1.400898
C34 H37 1.087975
C34 C36 1.388831
C35 H39 1.086307
C35 C38 1.393070
C36 H41 1.086369
C36 C40 1.394269
C38 H42 1.086453
C38 C40 1.390720
C40 H43 1.086064
C44 C45 1.399633
C44 C46 1.398258
C45 C47 1.391341
C45 H48 1.089017
C46 H50 1.086654
C46 C49 1.391526
C47 C51 1.392329
C47 H52 1.086313
C49 C51 1.392491
C49 H53 1.086456
C51 H54 1.086433
C55 C56 1.396671
C55 C57 1.400151
C56 C58 1.392265
C56 H59 1.086171
C57 C60 1.389696
C57 H61 1.087768
C58 H63 1.086415
C58 C62 1.391910
C60 H64 1.085740
C60 C62 1.392060
C62 H65 1.086147
Ni66 N84 1.943025
Ni66 C69 2.009080
C67 C68 1.413970
C67 H73 1.084765
C67 C82 1.367108
C68 C71 1.366898
C68 O74 1.413490
C69 H70 1.091527
C69 N84 1.395468
C69 C82 1.431506
C71 H72 1.089104
C71 N84 1.363241
O74 S75 1.647818
S75 O77 1.453213
S75 C78 1.902774
S75 O76 1.455880
C78 F80 1.335508
C78 F79 1.334022
C78 F81 1.334183
C82 H83 1.086837

Solvation input

CPCM Dielectric -0.01835070428944Eh

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 -5976.68411686367654 Eh
Nuclear Repulsion 10049.97349857527115 Eh
Electronic Energy -16028.19039914304267 Eh
One Electron Energy -28275.76931828902525 Eh
Two Electron Energy 12247.57891914598258 Eh
Potential Energy -11941.85454530400966 Eh
Kinetic Energy 5965.17042844033222 Eh
Virial Ratio 2.00193015246781

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 27.454212764 -24.767267182 2.686945582
y -32.577819945 30.167370909 -2.410449036
z -13.577554803 13.541221476 -0.036333327
μ [Debye] 9.175595486

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68411686 Eh
Final Single Point Energy -5976.68411686 Eh
CPCM Dielectric -0.0183507 Eh
Nuclear Repulsion 10049.97349858 Eh

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