GENERAL INFO

Title: /SN_TS/7-OTf Nidppf_SN_7OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494364
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C42H39F3FeNiO3P2S
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 1.425807
C1 H6 1.081880
C1 Fe19 2.055125
C1 C5 1.426803
C2 H7 1.082515
C2 Fe19 2.036324
C2 C3 1.438105
C3 P20 1.825444
C3 Fe19 2.038967
C3 C4 1.435144
C4 H8 1.081651
C4 Fe19 2.050725
C4 C5 1.426218
C5 Fe19 2.057824
C5 H9 1.082019
C10 C12 1.426308
C10 C11 1.426385
C10 H13 1.082033
C10 Fe19 2.058578
C11 H15 1.081755
C11 C14 1.425170
C11 Fe19 2.059069
C12 C16 1.436513
C12 H17 1.081099
C12 Fe19 2.042115
C14 C16 1.440122
C14 H18 1.082115
C14 Fe19 2.033691
C16 P21 1.813392
C16 Fe19 2.028624
P20 C33 1.839270
P20 C22 1.845483
P20 Ni66 2.200892
P21 C55 1.830867
P21 Ni66 2.207204
P21 C44 1.837098
C22 C23 1.396901
C22 C24 1.397266
C23 C25 1.391414
C23 H26 1.086699
C24 C27 1.390966
C24 H28 1.089120
C25 H30 1.086276
C25 C29 1.392456
C27 H31 1.086374
C27 C29 1.391961
C29 H32 1.086276
C33 C35 1.399882
C33 C34 1.397203
C34 C36 1.390635
C34 H37 1.083799
C35 C38 1.391125
C35 H39 1.086393
C36 H41 1.085866
C36 C40 1.391318
C38 H42 1.086436
C38 C40 1.392684
C40 H43 1.086420
C44 C45 1.399806
C44 C46 1.395684
C45 C47 1.388771
C45 H48 1.087471
C46 H50 1.086611
C46 C49 1.393357
C47 H52 1.086187
C47 C51 1.394074
C49 H53 1.086356
C49 C51 1.390515
C51 H54 1.086147
C55 C56 1.399004
C55 C57 1.397601
C56 C58 1.389458
C56 H59 1.087336
C57 C60 1.392305
C57 H61 1.089349
C58 H63 1.086296
C58 C62 1.394317
C60 H64 1.085652
C60 C62 1.390542
C62 H65 1.086296
Ni66 C76 1.985660
Ni66 C75 1.808104
C67 F71 1.355168
C67 F69 1.338921
C67 F70 1.344617
C67 S68 1.892934
S68 O73 1.476746
S68 O72 1.514276
S68 O74 1.470113
C75 C77 1.464493
C75 C76 1.383114
C76 H79 1.089930
C76 C78 1.523352
C77 H81 1.102070
C77 H82 1.096611
C77 C80 1.549548
C78 H84 1.096956
C78 C83 1.536913
C78 H85 1.096687
C80 C86 1.536593
C80 H88 1.095859
C80 H87 1.098173
C83 C86 1.540792
C83 H90 1.096893
C83 H89 1.098771
C86 H91 1.096307
C86 H92 1.096709

Solvation input

CPCM Dielectric -0.02316499791157Eh

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
S 2.4900
F 1.7300
O 2.2940

Total SCF energy

Value Units
Total Energy -6002.33156459513521 Eh
Nuclear Repulsion 10800.52641462401698 Eh
Electronic Energy -16804.41984871256136 Eh
One Electron Energy -29809.22349308024059 Eh
Two Electron Energy 13004.80364436768104 Eh
Potential Energy -11992.98916823910804 Eh
Kinetic Energy 5990.65760364397283 Eh
Virial Ratio 2.00194869440444

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -8.100462129 12.000427382 3.899965253
y -30.582879526 26.491456863 -4.091422663
z 10.149485800 -10.222565192 -0.073079392
μ [Debye] 14.368424375

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.3315646 Eh
Final Single Point Energy -6002.3315646 Eh
CPCM Dielectric -0.023165 Eh
Nuclear Repulsion 10800.52641462 Eh

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