GENERAL INFO

Title: /5c_TS/7-OTf Nidppf_5c_7OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494224
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 Fe19 2.053599
C1 H6 1.081975
C1 C5 1.426121
C1 C2 1.426177
C2 Fe19 2.035370
C2 C3 1.438597
C2 H7 1.081082
C3 Fe19 2.043561
C3 P20 1.833506
C3 C4 1.436392
C4 Fe19 2.053567
C4 H8 1.081283
C4 C5 1.425222
C5 Fe19 2.058605
C5 H9 1.082043
C10 C12 1.426196
C10 C11 1.426879
C10 H13 1.082126
C10 Fe19 2.057931
C11 H15 1.081852
C11 C14 1.425221
C11 Fe19 2.060446
C12 H17 1.081389
C12 C16 1.436688
C12 Fe19 2.042249
C14 C16 1.438104
C14 H18 1.081369
C14 Fe19 2.038685
C16 Fe19 2.032029
C16 P21 1.816892
P20 C33 1.838234
P20 Ni66 2.197017
P20 C22 1.850601
P21 C55 1.842232
P21 C44 1.838251
P21 Ni66 2.213014
C22 C23 1.396476
C22 C24 1.397051
C23 C25 1.392366
C23 H26 1.086066
C24 H28 1.087050
C24 C27 1.390119
C25 C29 1.391644
C25 H30 1.086348
C27 C29 1.392394
C27 H31 1.086565
C29 H32 1.086251
C33 C35 1.397963
C33 C34 1.398618
C34 H37 1.087510
C34 C36 1.390248
C35 H39 1.086184
C35 C38 1.391866
C36 C40 1.392296
C36 H41 1.085583
C38 H42 1.086480
C38 C40 1.391755
C40 H43 1.086388
C44 C45 1.400114
C44 C46 1.395345
C45 C47 1.388625
C45 H48 1.088403
C46 H50 1.086794
C46 C49 1.393961
C47 H52 1.086156
C47 C51 1.394448
C49 H53 1.086491
C49 C51 1.390367
C51 H54 1.086310
C55 C56 1.398971
C55 C57 1.395935
C56 C58 1.390290
C56 H59 1.087346
C57 C60 1.391884
C57 H61 1.085666
C58 C62 1.393050
C58 H63 1.086349
C60 H64 1.086185
C60 C62 1.391014
C62 H65 1.086411
Ni66 C76 1.994022
Ni66 C75 1.849303
C67 F70 1.337834
C67 F71 1.341120
C67 F69 1.338098
C67 S68 1.892447
S68 O72 1.524131
S68 O74 1.468650
S68 O73 1.488228
C75 C76 1.397271
C75 C77 1.488738
C76 H79 1.090043
C76 C78 1.519921
C77 H82 1.095665
C77 C80 1.544624
C77 H81 1.096468
C78 C83 1.536360
C78 H84 1.096299
C78 H85 1.096583
C80 C86 1.536706
C80 H88 1.096438
C80 H87 1.096843
C83 H89 1.098828
C83 C86 1.539600
C83 H90 1.097046
C86 H92 1.098048
C86 H91 1.096396

Solvation input

CPCM Dielectric -0.01813836681990Eh

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 -6002.33279443526044 Eh
Nuclear Repulsion 10932.26951667054163 Eh
Electronic Energy -16936.16335408637678 Eh
One Electron Energy -30074.11041643002318 Eh
Two Electron Energy 13137.94706234364639 Eh
Potential Energy -11992.98768840301454 Eh
Kinetic Energy 5990.65489396775411 Eh
Virial Ratio 2.00194935289617

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 0.394005285 1.967732894 2.361738179
y -35.844414789 33.198139362 -2.646275428
z -9.213417371 10.094126638 0.880709267
μ [Debye] 9.289299663

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -6002.33279444 Eh
Final Single Point Energy -6002.33279444 Eh
CPCM Dielectric -0.01813837 Eh
Nuclear Repulsion 10932.26951667 Eh

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