GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B3_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494329
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 C5 1.426366
C1 C2 1.425475
C1 H6 1.081781
C1 Fe19 2.058379
C2 H7 1.082130
C2 C3 1.439251
C2 Fe19 2.031162
C3 P20 1.825951
C3 Fe19 2.026458
C3 C4 1.436958
C4 C5 1.426561
C4 Fe19 2.042146
C4 H8 1.080988
C5 Fe19 2.059866
C5 H9 1.082126
C10 Fe19 2.059892
C10 C12 1.426194
C10 C11 1.425532
C10 H13 1.082042
C11 Fe19 2.056239
C11 C14 1.425755
C11 H15 1.081803
C12 Fe19 2.043948
C12 H17 1.081060
C12 C16 1.437607
C14 Fe19 2.027573
C14 C16 1.440272
C14 H18 1.081800
C16 Fe19 2.029370
C16 P21 1.825072
P20 C33 1.847164
P20 Ni66 2.180751
P20 C22 1.844657
P21 C55 1.840878
P21 C44 1.847394
P21 Ni66 2.169268
C22 C24 1.396891
C22 C23 1.398384
C23 H26 1.087096
C23 C25 1.390426
C24 H28 1.090281
C24 C27 1.392163
C25 H30 1.086389
C25 C29 1.393446
C27 H31 1.086291
C27 C29 1.391190
C29 H32 1.086326
C33 C35 1.397335
C33 C34 1.398509
C34 C36 1.389105
C34 H37 1.086633
C35 H39 1.086064
C35 C38 1.392359
C36 H41 1.085226
C36 C40 1.392807
C38 H42 1.086426
C38 C40 1.390498
C40 H43 1.086199
C44 C45 1.400090
C44 C46 1.398017
C45 C47 1.389891
C45 H48 1.086369
C46 C49 1.392037
C46 H50 1.085719
C47 H52 1.086362
C47 C51 1.392456
C49 H53 1.086408
C49 C51 1.391035
C51 H54 1.086052
C55 C56 1.399030
C55 C57 1.396425
C56 C58 1.390001
C56 H59 1.087300
C57 H61 1.087873
C57 C60 1.392459
C58 C62 1.394001
C58 H63 1.086381
C60 H64 1.086226
C60 C62 1.390864
C62 H65 1.086396
Ni66 C67 1.996533
Ni66 C70 2.023450
C67 C70 1.445282
C67 C74 1.435317
C67 H72 1.089456
C68 H76 1.086978
C68 C74 1.363904
C68 N73 1.373719
C69 C70 1.422587
C69 N73 1.290894
C69 O77 1.401932
C70 H71 1.088298
C74 H75 1.085692
O77 S78 1.653051
S78 C81 1.931341
S78 O80 1.455066
S78 O79 1.452605
C81 F82 1.328188
C81 F83 1.338482
C81 F84 1.325608

Solvation input

CPCM Dielectric -0.01926513711227Eh

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 -5976.69974575736887 Eh
Nuclear Repulsion 10208.89745082241279 Eh
Electronic Energy -16187.12561428059416 Eh
One Electron Energy -28593.49226786077270 Eh
Two Electron Energy 12406.36665358017854 Eh
Potential Energy -11941.88866988466179 Eh
Kinetic Energy 5965.18892412729201 Eh
Virial Ratio 2.00192966589600

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 17.227427669 -13.882891432 3.344536237
y -31.129681034 28.806355074 -2.323325960
z -19.873846878 18.436528715 -1.437318163
μ [Debye] 10.976815702

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69974576 Eh
Final Single Point Energy -5976.69974576 Eh
CPCM Dielectric -0.01926514 Eh
Nuclear Repulsion 10208.89745082 Eh

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