GENERAL INFO

Title: /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494353
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 Fe19 2.052856
C1 H6 1.081945
C1 C5 1.426654
C1 C2 1.426344
C2 H7 1.082143
C2 Fe19 2.035639
C2 C3 1.438737
C3 P20 1.818831
C3 Fe19 2.042339
C3 C4 1.436071
C4 Fe19 2.055237
C4 C5 1.424496
C4 H8 1.081375
C5 Fe19 2.059386
C5 H9 1.081942
C10 Fe19 2.056556
C10 C12 1.425800
C10 H13 1.082116
C10 C11 1.425971
C11 Fe19 2.065197
C11 H15 1.081641
C11 C14 1.423235
C12 Fe19 2.038068
C12 H17 1.080904
C12 C16 1.437164
C14 Fe19 2.050120
C14 C16 1.437651
C14 H18 1.082034
C16 Fe19 2.034598
C16 P21 1.815322
P20 C33 1.833420
P20 C22 1.838973
P20 Ni66 2.217506
P21 C55 1.837148
P21 Ni66 2.160306
P21 C44 1.830358
C22 C24 1.399254
C22 C23 1.396898
C23 H26 1.086684
C23 C25 1.390989
C24 C27 1.391334
C24 H28 1.088444
C25 H30 1.086237
C25 C29 1.392614
C27 C29 1.391599
C27 H31 1.085601
C29 H32 1.086217
C33 C35 1.397217
C33 C34 1.399930
C34 C36 1.389889
C34 H37 1.088666
C35 C38 1.392214
C35 H39 1.086490
C36 H41 1.086036
C36 C40 1.392990
C38 H42 1.086303
C38 C40 1.391649
C40 H43 1.086298
C44 C45 1.399378
C44 C46 1.396742
C45 H48 1.087369
C45 C47 1.390797
C46 C49 1.389872
C46 H50 1.085527
C47 H52 1.086392
C47 C51 1.392057
C49 C51 1.390902
C49 H53 1.085448
C51 H54 1.085947
C55 C56 1.399332
C55 C57 1.396876
C56 C58 1.390192
C56 H59 1.087060
C57 H61 1.088965
C57 C60 1.392122
C58 C62 1.393439
C58 H63 1.086276
C60 H64 1.086135
C60 C62 1.391091
C62 H65 1.086295
Ni66 C80 2.147047
Ni66 C67 1.822874
C67 C78 1.396210
C67 C80 1.414905
C68 H69 1.089944
C68 N83 1.320843
C68 C81 1.410182
O70 S71 1.535342
S71 O73 1.468433
S71 O72 1.469799
S71 C74 1.892651
C74 F77 1.338907
C74 F76 1.342834
C74 F75 1.348394
C78 C81 1.379292
C78 H79 1.084724
C80 H84 1.089473
C80 N83 1.365478
C81 H82 1.086532

Solvation input

CPCM Dielectric -0.02434819697338Eh

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 -5976.67169713870862 Eh
Nuclear Repulsion 10380.89577400966846 Eh
Electronic Energy -16359.09287148618023 Eh
One Electron Energy -28937.25210865328700 Eh
Two Electron Energy 12578.15923716710677 Eh
Potential Energy -11941.86132393500156 Eh
Kinetic Energy 5965.18962679629294 Eh
Virial Ratio 2.00192484582398

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 22.342908985 -18.058723621 4.284185364
y 30.559896687 -27.132229148 3.427667539
z -1.389124387 2.000424155 0.611299768
μ [Debye] 14.032206768

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.67169714 Eh
Final Single Point Energy -5976.67169714 Eh
CPCM Dielectric -0.0243482 Eh
Nuclear Repulsion 10380.89577401 Eh

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