GENERAL INFO

Title: /SN_TS/6-OTf Nidppf_SN_6OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494360
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H37F3FeNiO3P2S
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 1.426358
C1 C2 1.425028
C1 H6 1.081695
C1 Fe19 2.061235
C2 H7 1.082671
C2 C3 1.439830
C2 Fe19 2.035916
C3 P20 1.820110
C3 C4 1.437460
C3 Fe19 2.027480
C4 C5 1.426327
C4 H8 1.081022
C4 Fe19 2.039924
C5 H9 1.082074
C5 Fe19 2.059808
C10 C12 1.425088
C10 C11 1.425298
C10 H13 1.081881
C10 Fe19 2.062294
C11 C14 1.425505
C11 H15 1.081727
C11 Fe19 2.056375
C12 H17 1.081030
C12 C16 1.437994
C12 Fe19 2.047899
C14 H18 1.081735
C14 C16 1.440621
C14 Fe19 2.029004
C16 P21 1.819785
C16 Fe19 2.034289
P20 C33 1.834436
P20 C22 1.830932
P20 Ni66 2.150713
P21 C44 1.837734
P21 C55 1.835588
P21 Ni66 2.207527
C22 C23 1.398790
C22 C24 1.395060
C23 H26 1.087208
C23 C25 1.389717
C24 H28 1.087325
C24 C27 1.391347
C25 H30 1.086222
C25 C29 1.393664
C27 H31 1.085504
C27 C29 1.390688
C29 H32 1.086278
C33 C35 1.396651
C33 C34 1.399998
C34 C36 1.390081
C34 H37 1.086899
C35 H39 1.086608
C35 C38 1.392554
C36 C40 1.393232
C36 H41 1.086154
C38 H42 1.086294
C38 C40 1.391203
C40 H43 1.086323
C44 C46 1.395837
C44 C45 1.400065
C45 C47 1.388030
C45 H48 1.087608
C46 H50 1.085290
C46 C49 1.392392
C47 C51 1.392767
C47 H52 1.085896
C49 C51 1.389852
C49 H53 1.086105
C51 H54 1.085847
C55 C57 1.395324
C55 C56 1.398547
C56 C58 1.389395
C56 H59 1.087378
C57 C60 1.392470
C57 H61 1.088684
C58 C62 1.394215
C58 H63 1.086187
C60 C62 1.390670
C60 H64 1.086128
C62 H65 1.086263
Ni66 C69 1.800599
Ni66 C67 2.102590
C67 C68 1.517214
C67 C69 1.356426
C67 H70 1.091727
C68 H72 1.098010
C68 H73 1.094161
C68 C71 1.551902
C69 C74 1.468914
C71 C76 1.548633
C71 H78 1.092806
C71 H77 1.096631
C74 C76 1.541887
C74 H80 1.096425
C74 H79 1.103181
O75 S81 1.504582
C76 H83 1.093668
C76 H82 1.095785
S81 O85 1.470140
S81 C86 1.894375
S81 O84 1.480234
C86 F89 1.360338
C86 F87 1.340746
C86 F88 1.347146

Solvation input

CPCM Dielectric -0.02655240744849Eh

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 -5963.02918138762925 Eh
Nuclear Repulsion 10564.48485435418479 Eh
Electronic Energy -16529.04485605979426 Eh
One Electron Energy -29284.95483742792931 Eh
Two Electron Energy 12755.90998136813687 Eh
Potential Energy -11914.55675716952101 Eh
Kinetic Energy 5951.52757578189085 Eh
Virial Ratio 2.00193254680572

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 9.192774438 -2.737532936 6.455241502
y 24.876360408 -24.647884116 0.228476292
z -4.397172308 3.095172609 -1.301999698
μ [Debye] 16.748413616

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5963.02918139 Eh
Final Single Point Energy -5963.02918139 Eh
CPCM Dielectric -0.02655241 Eh
Nuclear Repulsion 10564.48485435 Eh

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