GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494284
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 1.425895
C1 C2 1.425978
C1 H6 1.081824
C1 Fe19 2.056228
C2 H7 1.081879
C2 C3 1.439387
C2 Fe19 2.030693
C3 P20 1.828812
C3 Fe19 2.036088
C3 C4 1.436585
C4 C5 1.426455
C4 Fe19 2.046543
C4 H8 1.081166
C5 Fe19 2.059276
C5 H9 1.082105
C10 Fe19 2.059109
C10 C12 1.426525
C10 H13 1.082116
C10 C11 1.426381
C11 Fe19 2.056493
C11 C14 1.425755
C11 H15 1.081805
C12 Fe19 2.045250
C12 H17 1.081327
C12 C16 1.436443
C14 Fe19 2.030216
C14 C16 1.439995
C14 H18 1.081956
C16 Fe19 2.031595
C16 P21 1.821191
P20 C22 1.840659
P20 Ni66 2.165063
P20 C33 1.842928
P21 C55 1.842798
P21 C44 1.843801
P21 Ni66 2.167980
C22 C23 1.398448
C22 C24 1.396075
C23 H26 1.087199
C23 C25 1.390279
C24 H28 1.089224
C24 C27 1.392087
C25 H30 1.086364
C25 C29 1.393605
C27 C29 1.391220
C27 H31 1.086262
C29 H32 1.086358
C33 C34 1.399008
C33 C35 1.397678
C34 H37 1.085135
C34 C36 1.389397
C35 H39 1.085816
C35 C38 1.391952
C36 C40 1.392425
C36 H41 1.086251
C38 H42 1.086334
C38 C40 1.391154
C40 H43 1.086284
C44 C45 1.400853
C44 C46 1.397559
C45 C47 1.389298
C45 H48 1.087385
C46 C49 1.392511
C46 H50 1.086222
C47 H52 1.086348
C47 C51 1.393236
C49 H53 1.086477
C49 C51 1.390953
C51 H54 1.086066
C55 C56 1.398716
C55 C57 1.397352
C56 C58 1.390483
C56 H59 1.087389
C57 H61 1.088576
C57 C60 1.391993
C58 C62 1.393781
C58 H63 1.086409
C60 H64 1.085885
C60 C62 1.391151
C62 H65 1.086372
Ni66 C69 2.067725
Ni66 C83 1.984598
C67 C68 1.413622
C67 N82 1.308616
C67 H73 1.090714
C68 C71 1.372573
C68 O74 1.413002
C69 C83 1.442554
C69 H70 1.090672
C69 N82 1.381663
C71 H72 1.085552
C71 C83 1.418283
O74 S75 1.654438
S75 C78 1.899692
S75 O76 1.455602
S75 O77 1.453360
C78 F80 1.334280
C78 F81 1.333553
C78 F79 1.336212
C83 H84 1.088892

Solvation input

CPCM Dielectric -0.01985293222866Eh

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 -5976.68198059827682 Eh
Nuclear Repulsion 10142.00922689631807 Eh
Electronic Energy -16120.22189556235026 Eh
One Electron Energy -28459.16087552869794 Eh
Two Electron Energy 12338.93897996634769 Eh
Potential Energy -11941.83950205408109 Eh
Kinetic Energy 5965.15752145580336 Eh
Virial Ratio 2.00193196224928

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 15.290908239 -12.454036716 2.836871523
y -29.808733465 27.896425497 -1.912307968
z 17.066976672 -17.725274997 -0.658298325
μ [Debye] 8.855574070

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.6819806 Eh
Final Single Point Energy -5976.6819806 Eh
CPCM Dielectric -0.01985293 Eh
Nuclear Repulsion 10142.0092269 Eh

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