GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_B6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494292
Program: Orca 6.0.1 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H32F3FeNNiO3P2S
Calculation type: Single point
Method: DFT ( r2scan0 )

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 C2 1.424824
C1 C5 1.426790
C1 H6 1.081830
C1 Fe19 2.060004
C2 H7 1.082069
C2 C3 1.439257
C2 Fe19 2.037893
C3 P20 1.816447
C3 C4 1.436747
C3 Fe19 2.032655
C4 H8 1.081309
C4 Fe19 2.040987
C4 C5 1.426577
C5 H9 1.082212
C5 Fe19 2.056516
C10 H13 1.082063
C10 C11 1.426051
C10 C12 1.425228
C10 Fe19 2.059066
C11 C14 1.427059
C11 Fe19 2.049356
C11 H15 1.082020
C12 C16 1.435195
C12 Fe19 2.057555
C12 H17 1.081495
C14 H18 1.082044
C14 C16 1.439754
C14 Fe19 2.028566
C16 P21 1.829768
C16 Fe19 2.047366
P20 C33 1.837186
P20 C22 1.841188
P20 Ni66 2.182631
P21 C55 1.839542
P21 C44 1.845690
P21 Ni66 2.154579
C22 C24 1.397058
C22 C23 1.398525
C23 H26 1.087442
C23 C25 1.390409
C24 C27 1.392105
C24 H28 1.089250
C25 H30 1.086369
C25 C29 1.393474
C27 C29 1.391475
C27 H31 1.086283
C29 H32 1.086405
C33 C34 1.401122
C33 C35 1.396279
C34 H37 1.087538
C34 C36 1.388419
C35 C38 1.393319
C35 H39 1.086577
C36 H41 1.086342
C36 C40 1.394390
C38 H42 1.086471
C38 C40 1.390704
C40 H43 1.086150
C44 C45 1.401262
C44 C46 1.397228
C45 H48 1.085247
C45 C47 1.388306
C46 H50 1.084936
C46 C49 1.393564
C47 C51 1.393664
C47 H52 1.086074
C49 C51 1.390147
C49 H53 1.086607
C51 H54 1.086176
C55 C57 1.396817
C55 C56 1.397921
C56 C58 1.389994
C56 H59 1.086670
C57 H61 1.087879
C57 C60 1.391391
C58 C62 1.393274
C58 H63 1.085979
C60 H64 1.086490
C60 C62 1.391200
C62 H65 1.086393
Ni66 C82 2.025722
Ni66 N84 1.929041
C67 C82 1.428791
C67 C68 1.358708
C67 O74 1.417235
C68 H69 1.083701
C68 C70 1.420158
C70 H71 1.084860
C70 C72 1.372054
C72 N84 1.370051
C72 H73 1.088509
O74 S75 1.639066
S75 O77 1.451632
S75 O76 1.454782
S75 C78 1.902658
C78 F79 1.332277
C78 F81 1.333898
C78 F80 1.337204
C82 N84 1.393543
C82 H83 1.093612

Solvation input

CPCM Dielectric -0.01962639426400Eh

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 -5975.96430209140181 Eh
Nuclear Repulsion 10201.93630433662474 Eh
Electronic Energy -16177.85696998762978 Eh
One Electron Energy -28581.84730586729711 Eh
Two Electron Energy 12403.99033587966733 Eh
Potential Energy -11935.17990661745171 Eh
Kinetic Energy 5959.21560452604990 Eh
Virial Ratio 2.00281055405222

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 26.002574245 -23.590603246 2.411970998
y -10.624145158 9.178012686 -1.446132473
z 22.637804786 -21.014516425 1.623288361
μ [Debye] 8.253593586

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5975.96430209 Eh
Dispersion correction -0.06781402 Eh
Final Single Point Energy -5976.03211611 Eh
CPCM Dielectric -0.01962639 Eh
Nuclear Repulsion 10201.93630434 Eh

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