GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494328
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 1.426479
C1 C2 1.425614
C1 H6 1.081822
C1 Fe19 2.057582
C2 H7 1.082181
C2 C3 1.438957
C2 Fe19 2.033311
C3 P20 1.823725
C3 Fe19 2.032229
C3 C4 1.436280
C4 C5 1.426516
C4 Fe19 2.044365
C4 H8 1.081202
C5 Fe19 2.058561
C5 H9 1.082157
C10 Fe19 2.059484
C10 C12 1.426357
C10 C11 1.425997
C10 H13 1.082046
C11 Fe19 2.056561
C11 C14 1.425673
C11 H15 1.081776
C12 Fe19 2.045912
C12 H17 1.081173
C12 C16 1.436974
C14 Fe19 2.030315
C14 C16 1.439858
C14 H18 1.081961
C16 Fe19 2.033017
C16 P21 1.822422
P20 C33 1.839936
P20 Ni66 2.168269
P20 C22 1.840028
P21 C55 1.839808
P21 Ni66 2.177221
P21 C44 1.843972
C22 C24 1.396118
C22 C23 1.398290
C23 H26 1.087290
C23 C25 1.390154
C24 C27 1.391655
C24 H28 1.088706
C25 H30 1.086369
C25 C29 1.393346
C27 C29 1.391030
C27 H31 1.086085
C29 H32 1.086341
C33 C35 1.396791
C33 C34 1.399414
C34 H37 1.086034
C34 C36 1.388579
C35 H39 1.086257
C35 C38 1.392628
C36 C40 1.392830
C36 H41 1.086034
C38 H42 1.086482
C38 C40 1.391047
C40 H43 1.086426
C44 C45 1.400359
C44 C46 1.397012
C45 C47 1.388828
C45 H48 1.086925
C46 C49 1.392791
C46 H50 1.085837
C47 H52 1.086316
C47 C51 1.393284
C49 H53 1.086374
C49 C51 1.390441
C51 H54 1.086011
C55 C56 1.398789
C55 C57 1.396454
C56 C58 1.389973
C56 H59 1.087370
C57 H61 1.088275
C57 C60 1.392516
C58 C62 1.393970
C58 H63 1.086377
C60 H64 1.086256
C60 C62 1.390982
C62 H65 1.086382
Ni66 C67 1.977793
Ni66 C76 1.999156
C67 C76 1.449002
C67 O68 1.449345
C67 N84 1.359765
O68 S69 1.645770
S69 O70 1.457168
S69 C72 1.898997
S69 O71 1.455127
C72 F75 1.335791
C72 F74 1.336443
C72 F73 1.337296
C76 C78 1.421657
C76 H77 1.089081
C78 C80 1.374279
C78 H79 1.087395
C80 H81 1.085292
C80 C82 1.416993
C82 H83 1.090177
C82 N84 1.312073

Solvation input

CPCM Dielectric -0.02065673132767Eh

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 -5976.69606426280552 Eh
Nuclear Repulsion 10367.91711378497712 Eh
Electronic Energy -16346.14061918214975 Eh
One Electron Energy -28912.23453142657308 Eh
Two Electron Energy 12566.09391224442334 Eh
Potential Energy -11941.88351591219907 Eh
Kinetic Energy 5965.18745164939355 Eh
Virial Ratio 2.00192929605426

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 26.756371353 -23.363593401 3.392777952
y 14.439449511 -14.906983345 -0.467533834
z -9.307704210 7.460755237 -1.846948973
μ [Debye] 9.890420056

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69606426 Eh
Final Single Point Energy -5976.69606426 Eh
CPCM Dielectric -0.02065673 Eh
Nuclear Repulsion 10367.91711378 Eh

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