GENERAL INFO

Title: /Ni_eta2_complexes/5-OTf Nidppf_e2_5OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494294
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H35F3FeNiO3P2S
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 1.081904
C1 Fe19 2.053608
C1 C5 1.425647
C1 C2 1.425231
C2 H7 1.082026
C2 Fe19 2.036423
C2 C3 1.437770
C3 Fe19 2.043836
C3 C4 1.434777
C3 P20 1.835109
C4 Fe19 2.057238
C4 H8 1.080847
C4 C5 1.426478
C5 Fe19 2.058937
C5 H9 1.082132
C10 C11 1.426805
C10 C12 1.427056
C10 H13 1.082139
C10 Fe19 2.056438
C11 C14 1.425995
C11 Fe19 2.059016
C11 H15 1.081854
C12 H17 1.081390
C12 C16 1.436245
C12 Fe19 2.042044
C14 H18 1.082669
C14 C16 1.438206
C14 Fe19 2.037686
C16 P21 1.821127
C16 Fe19 2.034541
P20 C33 1.840767
P20 Ni66 2.163231
P20 C22 1.840172
P21 C44 1.841762
P21 C55 1.841689
P21 Ni66 2.159722
C22 C23 1.396603
C22 C24 1.400562
C23 H26 1.085923
C23 C25 1.392456
C24 C27 1.389434
C24 H28 1.086974
C25 C29 1.390717
C25 H30 1.086235
C27 C29 1.393005
C27 H31 1.086432
C29 H32 1.086089
C33 C35 1.399119
C33 C34 1.395615
C34 H37 1.085935
C34 C36 1.392679
C35 C38 1.389412
C35 H39 1.087249
C36 H41 1.086030
C36 C40 1.390688
C38 H42 1.086369
C38 C40 1.394191
C40 H43 1.086406
C44 C46 1.395833
C44 C45 1.399817
C45 H48 1.087648
C45 C47 1.388222
C46 H50 1.086408
C46 C49 1.393742
C47 H52 1.086286
C47 C51 1.394153
C49 C51 1.390027
C49 H53 1.086401
C51 H54 1.086154
C55 C57 1.396199
C55 C56 1.398498
C56 H59 1.087357
C56 C58 1.390459
C57 H61 1.088156
C57 C60 1.392055
C58 C62 1.393660
C58 H63 1.086382
C60 H64 1.086315
C60 C62 1.391406
C62 H65 1.086383
Ni66 C68 1.969935
Ni66 C67 1.964048
C67 O79 1.454601
C67 C68 1.419742
C67 C69 1.513117
C68 H78 1.087586
C68 C70 1.518348
C69 H73 1.094124
C69 H72 1.101518
C69 C71 1.538047
C70 H75 1.095602
C70 H74 1.101165
C70 C71 1.543862
C71 H76 1.094372
C71 H77 1.098761
O79 S80 1.634779
S80 C83 1.899984
S80 O82 1.456208
S80 O81 1.458953
C83 F85 1.338498
C83 F86 1.335264
C83 F84 1.338303

Solvation input

CPCM Dielectric -0.01750324699346Eh

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 -5923.73197574869937 Eh
Nuclear Repulsion 10176.77668176645057 Eh
Electronic Energy -16102.02099343718510 Eh
One Electron Energy -28458.01752604887224 Eh
Two Electron Energy 12355.99653261168714 Eh
Potential Energy -11836.05726207453336 Eh
Kinetic Energy 5912.32528632583399 Eh
Virial Ratio 2.00192930680747

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 15.987697438 -12.580507481 3.407189957
y -21.308413551 20.531979336 -0.776434216
z -4.524305044 3.875503560 -0.648801483
μ [Debye] 9.034201202

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5923.73197575 Eh
Final Single Point Energy -5923.73197575 Eh
CPCM Dielectric -0.01750325 Eh
Nuclear Repulsion 10176.77668177 Eh

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