GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_B1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494327
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 1.425097
C1 H6 1.081866
C1 C5 1.426383
C1 Fe19 2.056589
C2 H7 1.081001
C2 C3 1.439381
C2 Fe19 2.037855
C3 C4 1.437191
C3 P20 1.821871
C3 Fe19 2.036793
C4 C5 1.425629
C4 Fe19 2.042349
C4 H8 1.080930
C5 H9 1.082174
C5 Fe19 2.056628
C10 C12 1.426246
C10 Fe19 2.055059
C10 H13 1.081971
C10 C11 1.427243
C11 Fe19 2.049739
C11 H15 1.081951
C11 C14 1.427062
C12 Fe19 2.054097
C12 C16 1.433835
C12 H17 1.081829
C14 Fe19 2.034656
C14 C16 1.438830
C14 H18 1.082247
C16 Fe19 2.046275
C16 P21 1.827553
P20 Ni66 2.154249
P20 C22 1.839842
P20 C33 1.836783
P21 C55 1.841712
P21 C44 1.842430
P21 Ni66 2.201057
C22 C23 1.399278
C22 C24 1.395676
C23 C25 1.390272
C23 H26 1.087222
C24 H28 1.087104
C24 C27 1.392343
C25 C29 1.393902
C25 H30 1.086414
C27 C29 1.390947
C27 H31 1.086420
C29 H32 1.086440
C33 C35 1.396289
C33 C34 1.399420
C34 C36 1.389251
C34 H37 1.087384
C35 H39 1.086177
C35 C38 1.391309
C36 C40 1.392872
C36 H41 1.086502
C38 C40 1.390191
C38 H42 1.085777
C40 H43 1.086031
C44 C46 1.399046
C44 C45 1.398372
C45 H48 1.087748
C45 C47 1.391205
C46 H50 1.086689
C46 C49 1.391321
C47 C51 1.391888
C47 H52 1.086375
C49 H53 1.086394
C49 C51 1.392465
C51 H54 1.086418
C55 C57 1.398006
C55 C56 1.397306
C56 C58 1.390723
C56 H59 1.086257
C57 C60 1.392042
C57 H61 1.086778
C58 H63 1.086424
C58 C62 1.393058
C60 H64 1.086238
C60 C62 1.391286
C62 H65 1.086447
Ni66 N84 1.919778
Ni66 C67 1.924497
C67 N84 1.367064
C67 O69 1.510995
C67 C68 1.438068
C68 H72 1.085111
C68 C71 1.365611
O69 S73 1.598597
C70 H74 1.089311
C70 N84 1.366072
C70 C75 1.368535
C71 H76 1.086625
C71 C75 1.422206
S73 O78 1.455570
S73 C79 1.927242
S73 O77 1.465121
C75 H80 1.084651
C79 F83 1.337146
C79 F82 1.333049
C79 F81 1.332894

Solvation input

CPCM Dielectric -0.01801382946692Eh

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 -5976.69883270089122 Eh
Nuclear Repulsion 10532.41957539810028 Eh
Electronic Energy -16510.64370260095166 Eh
One Electron Energy -29242.04021622199070 Eh
Two Electron Energy 12731.39651362103905 Eh
Potential Energy -11941.89657888751390 Eh
Kinetic Energy 5965.19774618662268 Eh
Virial Ratio 2.00192803105674

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -2.043729208 3.119064367 1.075335159
y -38.805615593 35.556112046 -3.249503546
z 10.825752321 -10.239174494 0.586577827
μ [Debye] 8.826919210

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.6988327 Eh
Final Single Point Energy -5976.6988327 Eh
CPCM Dielectric -0.01801383 Eh
Nuclear Repulsion 10532.4195754 Eh

Report data Creative Commons License
This HTML file Creative Commons License