GENERAL INFO

Title: /SN_TS/3-PyOTf Nidppf_SN_3PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494349
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 C5 1.425498
C1 C2 1.425202
C1 H6 1.081764
C1 Fe19 2.058781
C2 H7 1.082417
C2 C3 1.439523
C2 Fe19 2.032775
C3 P20 1.822249
C3 Fe19 2.030877
C3 C4 1.437847
C4 C5 1.425768
C4 Fe19 2.041594
C4 H8 1.080769
C5 Fe19 2.060330
C5 H9 1.082021
C10 Fe19 2.061162
C10 C12 1.426021
C10 C11 1.426178
C10 H13 1.081939
C11 Fe19 2.060709
C11 C14 1.424549
C11 H15 1.081665
C12 Fe19 2.042924
C12 H17 1.081104
C12 C16 1.437488
C14 Fe19 2.032582
C14 C16 1.440136
C14 H18 1.082465
C16 Fe19 2.025591
C16 P21 1.811348
P20 C22 1.826990
P20 Ni66 2.163063
P20 C33 1.833741
P21 C55 1.834655
P21 C44 1.838908
P21 Ni66 2.216926
C22 C23 1.398427
C22 C24 1.395180
C23 H26 1.087053
C23 C25 1.389784
C24 H28 1.087225
C24 C27 1.390351
C25 H30 1.086118
C25 C29 1.392840
C27 H31 1.085646
C27 C29 1.390787
C29 H32 1.086142
C33 C34 1.397428
C33 C35 1.399053
C34 C36 1.390742
C34 H37 1.084978
C35 H39 1.086305
C35 C38 1.390587
C36 C40 1.391091
C36 H41 1.085424
C38 H42 1.086240
C38 C40 1.392766
C40 H43 1.086171
C44 C45 1.400400
C44 C46 1.396190
C45 H48 1.088140
C45 C47 1.388840
C46 C49 1.392939
C46 H50 1.086135
C47 H52 1.086007
C47 C51 1.393509
C49 H53 1.086218
C49 C51 1.390410
C51 H54 1.086125
C55 C56 1.398289
C55 C57 1.396540
C56 C58 1.389532
C56 H59 1.087500
C57 H61 1.089742
C57 C60 1.391948
C58 C62 1.393825
C58 H63 1.086194
C60 H64 1.086006
C60 C62 1.390838
C62 H65 1.086241
Ni66 C69 1.809808
Ni66 C68 2.133184
C67 C82 1.408226
C67 H71 1.089797
C67 N84 1.323806
C68 C69 1.408291
C68 N84 1.361595
C68 H70 1.093718
C69 C80 1.392302
O72 S73 1.521460
S73 O74 1.473779
S73 C76 1.890952
S73 O75 1.471621
C76 F79 1.340836
C76 F78 1.344737
C76 F77 1.347277
C80 H81 1.085098
C80 C82 1.383129
C82 H83 1.086559

Solvation input

CPCM Dielectric -0.02883698082527Eh

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 -5976.67849003906758 Eh
Nuclear Repulsion 10281.35511603195300 Eh
Electronic Energy -16259.55604753985244 Eh
One Electron Energy -28737.55876987566808 Eh
Two Electron Energy 12478.00272233581563 Eh
Potential Energy -11941.88364493373047 Eh
Kinetic Energy 5965.20515489466288 Eh
Virial Ratio 2.00192337645504

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 28.928161781 -22.913441703 6.014720079
y 5.669642335 -5.624035500 0.045606835
z -12.564542224 9.558660729 -3.005881496
μ [Debye] 17.091443865

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.67849004 Eh
Final Single Point Energy -5976.67849004 Eh
CPCM Dielectric -0.02883698 Eh
Nuclear Repulsion 10281.35511603 Eh

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