GENERAL INFO

Title: /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494202
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 1.424745
C1 H6 1.081916
C1 C5 1.426205
C1 Fe19 2.057368
C2 H7 1.080988
C2 C3 1.439593
C2 Fe19 2.038410
C3 P20 1.820599
C3 C4 1.437456
C3 Fe19 2.034571
C4 C5 1.425464
C4 Fe19 2.041623
C4 H8 1.080975
C5 H9 1.082135
C5 Fe19 2.057094
C10 C12 1.426034
C10 H13 1.081941
C10 C11 1.427213
C10 Fe19 2.055269
C11 H15 1.081953
C11 C14 1.427024
C11 Fe19 2.050293
C12 C16 1.434037
C12 Fe19 2.052554
C12 H17 1.081805
C14 C16 1.439328
C14 H18 1.082293
C14 Fe19 2.034603
C16 P21 1.826172
C16 Fe19 2.044413
P20 C33 1.835194
P20 Ni66 2.156738
P20 C22 1.839155
P21 C55 1.841458
P21 C44 1.843649
P21 Ni66 2.203725
C22 C24 1.395457
C22 C23 1.399368
C23 C25 1.390175
C23 H26 1.087175
C24 H28 1.086747
C24 C27 1.392296
C25 H30 1.086380
C25 C29 1.393914
C27 C29 1.390876
C27 H31 1.086445
C29 H32 1.086413
C33 C35 1.395388
C33 C34 1.399661
C34 H37 1.087400
C34 C36 1.388785
C35 H39 1.086110
C35 C38 1.391296
C36 C40 1.393247
C36 H41 1.086498
C38 C40 1.389560
C38 H42 1.085575
C40 H43 1.086047
C44 C46 1.398967
C44 C45 1.398590
C45 H48 1.087507
C45 C47 1.391048
C46 H50 1.086498
C46 C49 1.391275
C47 C51 1.391871
C47 H52 1.086319
C49 H53 1.086371
C49 C51 1.392258
C51 H54 1.086383
C55 C57 1.397324
C55 C56 1.397976
C56 C58 1.389958
C56 H59 1.086273
C57 H61 1.086407
C57 C60 1.392543
C58 H63 1.086380
C58 C62 1.393667
C60 H64 1.086274
C60 C62 1.390732
C62 H65 1.086470
Ni66 N84 1.905225
Ni66 C67 1.902243
C67 N84 1.347138
C67 O69 1.650188
C67 C68 1.431976
C68 H72 1.084643
C68 C71 1.367848
O69 S73 1.568717
C70 N84 1.361821
C70 C75 1.370250
C70 H74 1.088940
C71 H76 1.086840
C71 C75 1.420505
S73 O78 1.458614
S73 C79 1.900615
S73 O77 1.471381
C75 H80 1.084686
C79 F82 1.336663
C79 F81 1.335520
C79 F83 1.340849

Solvation input

CPCM Dielectric -0.01888155821323Eh

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 -5976.70048042281269 Eh
Nuclear Repulsion 10503.78755751738572 Eh
Electronic Energy -16482.01389823366480 Eh
One Electron Energy -29184.71872080733738 Eh
Two Electron Energy 12702.70482257367075 Eh
Potential Energy -11941.90948829670015 Eh
Kinetic Energy 5965.20900787388746 Eh
Virial Ratio 2.00192641574398

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.043647386 4.185206988 1.141559602
y -39.758386985 36.035378547 -3.723008438
z -11.278565407 10.661424427 -0.617140980
μ [Debye] 10.021524363

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.70048042 Eh
Final Single Point Energy -5976.70048042 Eh
CPCM Dielectric -0.01888156 Eh
Nuclear Repulsion 10503.78755752 Eh

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