GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A5_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494325
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 1.424784
C1 C5 1.426519
C1 H6 1.081703
C1 Fe19 2.060009
C2 C3 1.439822
C2 H7 1.082060
C2 Fe19 2.034918
C3 P20 1.820996
C3 C4 1.437352
C3 Fe19 2.029786
C4 H8 1.081127
C4 Fe19 2.040135
C4 C5 1.426933
C5 H9 1.082160
C5 Fe19 2.057982
C10 Fe19 2.059513
C10 H13 1.082036
C10 C11 1.426306
C10 C12 1.425575
C11 H15 1.081963
C11 Fe19 2.052513
C11 C14 1.426752
C12 Fe19 2.052982
C12 C16 1.435692
C12 H17 1.081402
C14 Fe19 2.028864
C14 C16 1.439563
C14 H18 1.081781
C16 Fe19 2.040438
C16 P21 1.827936
P20 C22 1.840935
P20 Ni66 2.161497
P20 C33 1.839876
P21 C55 1.837124
P21 C44 1.846579
P21 Ni66 2.174364
C22 C23 1.398570
C22 C24 1.396928
C23 H26 1.087227
C23 C25 1.390348
C24 C27 1.392341
C24 H28 1.089572
C25 H30 1.086400
C25 C29 1.393524
C27 C29 1.391287
C27 H31 1.086224
C29 H32 1.086333
C33 C34 1.400167
C33 C35 1.396781
C34 H37 1.087749
C34 C36 1.389366
C35 C38 1.392594
C35 H39 1.086496
C36 C40 1.393775
C36 H41 1.086382
C38 H42 1.086349
C38 C40 1.391028
C40 H43 1.086054
C44 C45 1.400544
C44 C46 1.396945
C45 C47 1.388575
C45 H48 1.085182
C46 C49 1.393665
C46 H50 1.085338
C47 H52 1.086530
C47 C51 1.393602
C49 H53 1.086504
C49 C51 1.390161
C51 H54 1.086246
C55 C57 1.396232
C55 C56 1.398052
C56 C58 1.390167
C56 H59 1.087151
C57 H61 1.087995
C57 C60 1.390616
C58 C62 1.393263
C58 H63 1.086433
C60 C62 1.390094
C60 H64 1.085455
C62 H65 1.086163
Ni66 C83 2.015630
Ni66 C67 1.992235
C67 C83 1.446362
C67 C71 1.435472
C67 H73 1.089395
C68 C83 1.423847
C68 O74 1.404081
C68 N82 1.289942
C69 H70 1.086537
C69 C71 1.363564
C69 N82 1.376801
C71 H72 1.085884
O74 S75 1.659468
S75 O76 1.454092
S75 C78 1.901711
S75 O77 1.452812
C78 F81 1.335726
C78 F79 1.335196
C78 F80 1.333918
C83 H84 1.088622

Solvation input

CPCM Dielectric -0.01875395071269Eh

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 -5976.70264356752978 Eh
Nuclear Repulsion 10221.77352430174142 Eh
Electronic Energy -16200.00548103376786 Eh
One Electron Energy -28619.30963220868944 Eh
Two Electron Energy 12419.30415117492157 Eh
Potential Energy -11941.89240453731509 Eh
Kinetic Energy 5965.18976096978531 Eh
Virial Ratio 2.00193001112439

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 18.042201961 -15.787822767 2.254379194
y -15.439238743 12.796463486 -2.642775258
z 34.331068604 -32.443785140 1.887283464
μ [Debye] 10.048407926

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.70264357 Eh
Final Single Point Energy -5976.70264357 Eh
CPCM Dielectric -0.01875395 Eh
Nuclear Repulsion 10221.7735243 Eh

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