GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B4_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494330
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 C2 1.425233
C1 C5 1.425901
C1 H6 1.081734
C1 Fe19 2.058434
C2 H7 1.082344
C2 C3 1.439911
C2 Fe19 2.032633
C3 P20 1.823664
C3 C4 1.437526
C3 Fe19 2.033718
C4 H8 1.080990
C4 Fe19 2.043021
C4 C5 1.426573
C5 H9 1.082102
C5 Fe19 2.059070
C10 C12 1.426461
C10 C11 1.425935
C10 H13 1.082096
C10 Fe19 2.059016
C11 C14 1.425780
C11 Fe19 2.056500
C11 H15 1.081799
C12 H17 1.081048
C12 C16 1.436790
C12 Fe19 2.044899
C14 H18 1.082048
C14 C16 1.439863
C14 Fe19 2.030637
C16 Fe19 2.033638
C16 P21 1.825023
P20 C22 1.839109
P20 Ni66 2.161043
P20 C33 1.839601
P21 C55 1.837882
P21 C44 1.845848
P21 Ni66 2.169817
C22 C23 1.399016
C22 C24 1.396478
C23 H26 1.087238
C23 C25 1.390164
C24 C27 1.392393
C24 H28 1.089587
C25 H30 1.086363
C25 C29 1.393765
C27 C29 1.391035
C27 H31 1.086204
C29 H32 1.086313
C33 C34 1.400107
C33 C35 1.398367
C34 C36 1.390744
C34 H37 1.087154
C35 C38 1.391331
C35 H39 1.086214
C36 C40 1.392841
C36 H41 1.086426
C38 H42 1.086147
C38 C40 1.391721
C40 H43 1.086019
C44 C45 1.399543
C44 C46 1.397580
C45 C47 1.389785
C45 H48 1.086634
C46 C49 1.392250
C46 H50 1.086244
C47 H52 1.086458
C47 C51 1.392895
C49 H53 1.086450
C49 C51 1.390999
C51 H54 1.086116
C55 C56 1.399413
C55 C57 1.396106
C56 H59 1.087386
C56 C58 1.389826
C57 H61 1.088432
C57 C60 1.391660
C58 C62 1.394398
C58 H63 1.086411
C60 H64 1.085897
C60 C62 1.390570
C62 H65 1.086355
Ni66 C67 1.996703
Ni66 C74 2.036614
C67 C70 1.431289
C67 H72 1.088664
C67 C74 1.443708
C68 H76 1.090158
C68 N73 1.317016
C68 C74 1.422618
C69 O77 1.417842
C69 C70 1.362728
C69 N73 1.345399
C70 H71 1.084156
C74 H75 1.089541
O77 S78 1.644785
S78 O79 1.452673
S78 O80 1.454057
S78 C81 1.899289
C81 F83 1.335009
C81 F82 1.336738
C81 F84 1.336219

Solvation input

CPCM Dielectric -0.02077064470697Eh

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
N 1.8900
O 2.2940
S 2.4900
F 1.7300

Total SCF energy

Value Units
Total Energy -5976.69760704337932 Eh
Nuclear Repulsion 10102.68523367948728 Eh
Electronic Energy -16080.91244516584084 Eh
One Electron Energy -28380.67888340312857 Eh
Two Electron Energy 12299.76643823728773 Eh
Potential Energy -11941.87522199883824 Eh
Kinetic Energy 5965.17761495545801 Eh
Virial Ratio 2.00193120688629

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 15.348743886 -12.986693357 2.362050530
y -38.231262978 34.812327328 -3.418935651
z -8.480961399 9.655688240 1.174726841
μ [Debye] 10.976444060

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69760704 Eh
Final Single Point Energy -5976.69760704 Eh
CPCM Dielectric -0.02077064 Eh
Nuclear Repulsion 10102.68523368 Eh

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