GENERAL INFO

Title: /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_B2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494408
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 1.426280
C1 C2 1.425234
C1 H6 1.081780
C1 Fe19 2.059709
C2 H7 1.082324
C2 C3 1.439052
C2 Fe19 2.035961
C3 P20 1.821089
C3 Fe19 2.030653
C3 C4 1.437063
C4 C5 1.426144
C4 Fe19 2.042163
C4 H8 1.081137
C5 Fe19 2.059402
C5 H9 1.082081
C10 Fe19 2.061148
C10 C12 1.425589
C10 C11 1.425627
C10 H13 1.081935
C11 Fe19 2.057342
C11 C14 1.425061
C11 H15 1.081701
C12 Fe19 2.046316
C12 H17 1.081141
C12 C16 1.437396
C14 Fe19 2.029932
C14 C16 1.440379
C14 H18 1.081965
C16 Fe19 2.032547
C16 P21 1.815644
P20 C22 1.832771
P20 C33 1.832785
P20 Ni66 2.163349
P21 C55 1.833653
P21 C44 1.838439
P21 Ni66 2.210852
C22 C23 1.398369
C22 C24 1.395033
C23 H26 1.087285
C23 C25 1.389797
C24 H28 1.087825
C24 C27 1.391274
C25 H30 1.086282
C25 C29 1.393355
C27 C29 1.390814
C27 H31 1.085497
C29 H32 1.086273
C33 C34 1.399534
C33 C35 1.396494
C34 C36 1.388599
C34 H37 1.086734
C35 H39 1.086266
C35 C38 1.392495
C36 C40 1.392854
C36 H41 1.085983
C38 H42 1.086356
C38 C40 1.391025
C40 H43 1.086464
C44 C45 1.399979
C44 C46 1.396233
C45 C47 1.388783
C45 H48 1.087468
C46 C49 1.392055
C46 H50 1.085636
C47 H52 1.086041
C47 C51 1.392702
C49 H53 1.086072
C49 C51 1.390232
C51 H54 1.085859
C55 C56 1.398811
C55 C57 1.396230
C56 C58 1.389610
C56 H59 1.087387
C57 H61 1.088646
C57 C60 1.392356
C58 C62 1.394076
C58 H63 1.086218
C60 H64 1.086064
C60 C62 1.390888
C62 H65 1.086291
Ni66 C72 1.815283
Ni66 C71 2.092896
C67 C69 1.384703
C67 H75 1.084951
C67 C68 1.402389
C68 N84 1.329867
C68 H70 1.088365
C69 C71 1.407936
C69 H74 1.087578
C71 C72 1.435341
C71 H73 1.087009
C72 N84 1.296070
O76 S77 1.527762
S77 C80 1.896403
S77 O79 1.466210
S77 O78 1.471564
C80 F83 1.338868
C80 F82 1.345486
C80 F81 1.357190

Solvation input

CPCM Dielectric -0.02851763813185Eh

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 -5976.68560860270009 Eh
Nuclear Repulsion 10423.31080374205158 Eh
Electronic Energy -16401.51682871295634 Eh
One Electron Energy -29022.33398565364769 Eh
Two Electron Energy 12620.81715694068953 Eh
Potential Energy -11941.91280200807159 Eh
Kinetic Energy 5965.22719340537060 Eh
Virial Ratio 2.00192086819593

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 21.411839538 -15.674117159 5.737722379
y 14.319557875 -13.546539190 0.773018685
z -5.918253370 3.397165978 -2.521087393
μ [Debye] 16.050583459

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.6856086 Eh
Final Single Point Energy -5976.6856086 Eh
CPCM Dielectric -0.02851764 Eh
Nuclear Repulsion 10423.31080374 Eh

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