GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494286
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 1.425699
C1 C5 1.426038
C1 Fe19 2.056256
C1 H6 1.081829
C2 H7 1.082356
C2 C3 1.439763
C2 Fe19 2.032074
C3 C4 1.436894
C3 P20 1.823097
C3 Fe19 2.037588
C4 C5 1.426374
C4 H8 1.081157
C4 Fe19 2.047391
C5 Fe19 2.059189
C5 H9 1.082059
C10 Fe19 2.057814
C10 H13 1.082156
C10 C12 1.426824
C10 C11 1.426293
C11 Fe19 2.058932
C11 C14 1.424978
C11 H15 1.081756
C12 Fe19 2.042862
C12 C16 1.436804
C12 H17 1.080934
C14 H18 1.082609
C14 Fe19 2.035198
C14 C16 1.439654
C16 Fe19 2.033662
C16 P21 1.821838
P20 C33 1.843562
P20 C22 1.839696
P20 Ni66 2.166726
P21 C44 1.841485
P21 Ni66 2.167410
P21 C55 1.837946
C22 C24 1.396225
C22 C23 1.399477
C23 C25 1.389721
C23 H26 1.087372
C24 H28 1.088254
C24 C27 1.392601
C25 H30 1.086434
C25 C29 1.394351
C27 H31 1.085810
C27 C29 1.390642
C29 H32 1.086395
C33 C35 1.397522
C33 C34 1.400712
C34 C36 1.389566
C34 H37 1.087265
C35 C38 1.392249
C35 H39 1.085996
C36 H41 1.086425
C36 C40 1.393049
C38 H42 1.086421
C38 C40 1.390909
C40 H43 1.086071
C44 C45 1.399561
C44 C46 1.397125
C45 C47 1.390124
C45 H48 1.087149
C46 C49 1.391798
C46 H50 1.086432
C47 H52 1.086402
C47 C51 1.392767
C49 H53 1.086336
C49 C51 1.391115
C51 H54 1.086186
C55 C56 1.398587
C55 C57 1.396665
C56 C58 1.390150
C56 H59 1.087178
C57 C60 1.392125
C57 H61 1.089769
C58 C62 1.393631
C58 H63 1.086372
C60 C62 1.391032
C60 H64 1.086159
C62 H65 1.086361
Ni66 C69 1.977354
Ni66 C68 2.003475
C67 N84 1.309622
C67 H73 1.090218
C67 C68 1.423483
C68 C69 1.439352
C68 O74 1.439241
C69 C82 1.432894
C69 H70 1.088808
C71 N84 1.371203
C71 C82 1.371374
C71 H72 1.087971
O74 S75 1.648092
S75 O76 1.457767
S75 C78 1.901440
S75 O77 1.456245
C78 F80 1.333231
C78 F81 1.335956
C78 F79 1.332819
C82 H83 1.087034

Solvation input

CPCM Dielectric -0.02028947894839Eh

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 -5976.68912891116724 Eh
Nuclear Repulsion 10367.34268014913869 Eh
Electronic Energy -16345.55981504991905 Eh
One Electron Energy -28909.98440484324601 Eh
Two Electron Energy 12564.42458979332696 Eh
Potential Energy -11941.86239081501117 Eh
Kinetic Energy 5965.17326190384392 Eh
Virial Ratio 2.00193051676820

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 29.983663708 -26.690106064 3.293557643
y 15.411636449 -15.859840512 -0.448204063
z 15.185293319 -15.444766425 -0.259473106
μ [Debye] 8.474422813

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68912891 Eh
Final Single Point Energy -5976.68912891 Eh
CPCM Dielectric -0.02028948 Eh
Nuclear Repulsion 10367.34268015 Eh

Report data Creative Commons License
This HTML file Creative Commons License