GENERAL INFO

Title: /Ni_eta2_complexes/6-OTf Nidppf_e2_6OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494336
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H37F3FeNiO3P2S
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 1.425119
C1 H6 1.081747
C1 Fe19 2.059469
C1 C5 1.425990
C2 H7 1.081765
C2 C3 1.439862
C2 Fe19 2.033066
C3 P20 1.825275
C3 Fe19 2.030324
C3 C4 1.437228
C4 Fe19 2.040276
C4 H8 1.080892
C4 C5 1.426893
C5 Fe19 2.058148
C5 H9 1.082185
C10 Fe19 2.059237
C10 C12 1.426451
C10 C11 1.426499
C10 H13 1.082064
C11 Fe19 2.055102
C11 C14 1.426085
C11 H15 1.081864
C12 Fe19 2.047988
C12 C16 1.436384
C12 H17 1.081365
C14 Fe19 2.029629
C14 C16 1.439434
C14 H18 1.082291
C16 Fe19 2.033433
C16 P21 1.826367
P20 C33 1.843892
P20 C22 1.839169
P20 Ni66 2.167487
P21 C44 1.846538
P21 C55 1.842218
P21 Ni66 2.170991
C22 C23 1.398940
C22 C24 1.396753
C23 H26 1.087183
C23 C25 1.390134
C24 C27 1.391867
C24 H28 1.088870
C25 H30 1.086415
C25 C29 1.393679
C27 C29 1.390973
C27 H31 1.085912
C29 H32 1.086414
C33 C35 1.397657
C33 C34 1.399386
C34 C36 1.390042
C34 H37 1.085979
C35 H39 1.086811
C35 C38 1.391908
C36 C40 1.392516
C36 H41 1.086478
C38 H42 1.086448
C38 C40 1.391773
C40 H43 1.086177
C44 C46 1.396651
C44 C45 1.400311
C45 H48 1.086167
C45 C47 1.388512
C46 H50 1.085570
C46 C49 1.393572
C47 C51 1.393601
C47 H52 1.086340
C49 C51 1.389783
C49 H53 1.086420
C51 H54 1.086159
C55 C57 1.396135
C55 C56 1.397851
C56 H59 1.087299
C56 C58 1.390618
C57 H61 1.088794
C57 C60 1.391772
C58 C62 1.393584
C58 H63 1.086404
C60 H64 1.086282
C60 C62 1.391339
C62 H65 1.086365
Ni66 C67 1.958014
Ni66 C68 1.987613
C67 C69 1.502923
C67 C68 1.413488
C67 O70 1.474013
C68 C71 1.528560
C68 H72 1.092197
C69 H75 1.095471
C69 H74 1.100418
C69 C73 1.529256
O70 S76 1.630559
C71 H78 1.098272
C71 C77 1.532602
C71 H79 1.098154
C73 H81 1.100690
C73 C77 1.527638
C73 H80 1.096237
S76 C84 1.899296
S76 O82 1.457450
S76 O83 1.459747
C77 H85 1.098511
C77 H86 1.096835
C84 F87 1.336264
C84 F89 1.337614
C84 F88 1.337015

Solvation input

CPCM Dielectric -0.01713997949116Eh

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

Total SCF energy

Value Units
Total Energy -5963.04574029333071 Eh
Nuclear Repulsion 10487.41077025759841 Eh
Electronic Energy -16451.99477038236364 Eh
One Electron Energy -29131.83436337718013 Eh
Two Electron Energy 12679.83959299481830 Eh
Potential Energy -11914.53676552939214 Eh
Kinetic Energy 5951.49102523606052 Eh
Virial Ratio 2.00194148239631

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 18.504632759 -15.344226732 3.160406027
y 13.662962033 -13.595371502 0.067590531
z -23.466126549 23.161692626 -0.304433923
μ [Debye] 8.072125677

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5963.04574029 Eh
Final Single Point Energy -5963.04574029 Eh
CPCM Dielectric -0.01713998 Eh
Nuclear Repulsion 10487.41077026 Eh

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