GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494285
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 1.424881
C1 C5 1.426351
C1 H6 1.081761
C1 Fe19 2.060714
C2 H7 1.081914
C2 C3 1.439400
C2 Fe19 2.037592
C3 P20 1.819491
C3 C4 1.436755
C3 Fe19 2.033391
C4 H8 1.081131
C4 Fe19 2.041906
C4 C5 1.426455
C5 H9 1.082181
C5 Fe19 2.057622
C10 H13 1.081985
C10 C11 1.426042
C10 C12 1.425145
C10 Fe19 2.059316
C11 C14 1.427107
C11 H15 1.081958
C11 Fe19 2.049684
C12 C16 1.435187
C12 Fe19 2.056954
C12 H17 1.081408
C14 H18 1.081963
C14 C16 1.439803
C14 Fe19 2.027713
C16 P21 1.828794
C16 Fe19 2.045512
P20 C22 1.840598
P20 Ni66 2.166597
P20 C33 1.839329
P21 C55 1.838857
P21 C44 1.846222
P21 Ni66 2.168140
C22 C23 1.398737
C22 C24 1.397068
C23 H26 1.087301
C23 C25 1.390435
C24 C27 1.392334
C24 H28 1.089551
C25 H30 1.086407
C25 C29 1.393602
C27 C29 1.391373
C27 H31 1.086280
C29 H32 1.086389
C33 C34 1.400292
C33 C35 1.396712
C34 H37 1.087829
C34 C36 1.389334
C35 H39 1.086345
C35 C38 1.392251
C36 C40 1.393700
C36 H41 1.086323
C38 C40 1.390849
C38 H42 1.086265
C40 H43 1.085974
C44 C45 1.401070
C44 C46 1.396988
C45 H48 1.085431
C45 C47 1.388632
C46 H50 1.085106
C46 C49 1.393782
C47 C51 1.393608
C47 H52 1.086402
C49 C51 1.390030
C49 H53 1.086476
C51 H54 1.086317
C55 C57 1.396635
C55 C56 1.397949
C56 C58 1.389947
C56 H59 1.086484
C57 H61 1.087178
C57 C60 1.391354
C58 C62 1.393209
C58 H63 1.086049
C60 H64 1.086252
C60 C62 1.390957
C62 H65 1.086250
Ni66 C80 2.016023
Ni66 C82 2.000252
C67 C80 1.425353
C67 C68 1.361656
C67 O72 1.418675
C68 N84 1.368927
C68 H69 1.086718
C70 N84 1.314967
C70 H71 1.091341
C70 C82 1.428532
O72 S73 1.639637
S73 O75 1.452159
S73 O74 1.453939
S73 C76 1.902166
C76 F79 1.333508
C76 F77 1.333002
C76 F78 1.338243
C80 C82 1.443975
C80 H81 1.089320
C82 H83 1.089887

Solvation input

CPCM Dielectric -0.02037099767990Eh

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 -5976.69046857782814 Eh
Nuclear Repulsion 10216.48948577896226 Eh
Electronic Energy -16194.70880002486410 Eh
One Electron Energy -28607.88398250352839 Eh
Two Electron Energy 12413.17518247866428 Eh
Potential Energy -11941.85903491253703 Eh
Kinetic Energy 5965.16856633470979 Eh
Virial Ratio 2.00193153003389

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 24.604325969 -22.677878083 1.926447886
y -14.254102155 11.489357177 -2.764744979
z 23.160161049 -21.382006743 1.778154306
μ [Debye] 9.684500216

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69046858 Eh
Final Single Point Energy -5976.69046858 Eh
CPCM Dielectric -0.020371 Eh
Nuclear Repulsion 10216.48948578 Eh

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