GENERAL INFO

Title: /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494206
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 1.424732
C1 H6 1.081848
C1 C5 1.426278
C1 Fe19 2.057758
C2 H7 1.081029
C2 C3 1.439565
C2 Fe19 2.039108
C3 C4 1.437488
C3 P20 1.821112
C3 Fe19 2.035066
C4 C5 1.425478
C4 Fe19 2.041332
C4 H8 1.080866
C5 H9 1.082166
C5 Fe19 2.056811
C10 C12 1.426098
C10 Fe19 2.055037
C10 H13 1.081937
C10 C11 1.427256
C11 Fe19 2.049453
C11 H15 1.081944
C11 C14 1.427094
C12 Fe19 2.053358
C12 C16 1.434117
C12 H17 1.081743
C14 Fe19 2.033842
C14 C16 1.439242
C14 H18 1.082265
C16 Fe19 2.045689
C16 P21 1.825642
P20 Ni66 2.155715
P20 C22 1.839502
P20 C33 1.835176
P21 C55 1.842045
P21 C44 1.844081
P21 Ni66 2.203731
C22 C23 1.399405
C22 C24 1.395444
C23 H26 1.087181
C23 C25 1.390170
C24 H28 1.086805
C24 C27 1.392348
C25 C29 1.393946
C25 H30 1.086382
C27 C29 1.390844
C27 H31 1.086428
C29 H32 1.086424
C33 C35 1.395312
C33 C34 1.399702
C34 C36 1.388803
C34 H37 1.087330
C35 C38 1.391435
C35 H39 1.086150
C36 C40 1.393275
C36 H41 1.086493
C38 C40 1.389661
C38 H42 1.085617
C40 H43 1.086074
C44 C46 1.398870
C44 C45 1.398660
C45 H48 1.087513
C45 C47 1.390976
C46 H50 1.086477
C46 C49 1.391428
C47 C51 1.391862
C47 H52 1.086329
C49 H53 1.086392
C49 C51 1.392184
C51 H54 1.086383
C55 C57 1.397128
C55 C56 1.398166
C56 C58 1.389841
C56 H59 1.086315
C57 H61 1.086179
C57 C60 1.392834
C58 H63 1.086388
C58 C62 1.393785
C60 H64 1.086299
C60 C62 1.390600
C62 H65 1.086473
Ni66 N84 1.906834
Ni66 C67 1.904753
C67 N84 1.348266
C67 O69 1.639447
C67 C68 1.432592
C68 H72 1.084557
C68 C71 1.367443
O69 S73 1.571051
C70 N84 1.362065
C70 C75 1.370145
C70 H74 1.088979
C71 H76 1.086854
C71 C75 1.420725
S73 C79 1.900279
S73 O78 1.458319
S73 O77 1.470880
C75 H80 1.084656
C79 F81 1.336348
C79 F82 1.335454
C79 F83 1.340620

Solvation input

CPCM Dielectric -0.01869645070505Eh

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 -5976.70025337849074 Eh
Nuclear Repulsion 10501.62453667423688 Eh
Electronic Energy -16479.85088650260514 Eh
One Electron Energy -29180.38841849524397 Eh
Two Electron Energy 12700.53753199263883 Eh
Potential Energy -11941.90633182529928 Eh
Kinetic Energy 5965.20607844680762 Eh
Virial Ratio 2.00192686971423

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -3.363732605 4.473266524 1.109533919
y -40.248510625 36.585771622 -3.662739003
z 10.280619139 -9.633680369 0.646938770
μ [Debye] 9.865730281

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.70025338 Eh
Final Single Point Energy -5976.70025338 Eh
CPCM Dielectric -0.01869645 Eh
Nuclear Repulsion 10501.62453667 Eh

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