GENERAL INFO

Title: /Ni_eta2_complexes/2-PyOTf Nidppf_e2_2PyOTf_A3_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494323
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 H6 1.081864
C1 C2 1.425727
C1 Fe19 2.055899
C1 C5 1.426035
C2 C3 1.439078
C2 H7 1.082046
C2 Fe19 2.030283
C3 P20 1.826036
C3 Fe19 2.033850
C3 C4 1.436543
C4 Fe19 2.044986
C4 H8 1.081150
C4 C5 1.426585
C5 Fe19 2.058885
C5 H9 1.082116
C10 Fe19 2.059275
C10 C11 1.426222
C10 C12 1.426460
C10 H13 1.082071
C11 Fe19 2.056130
C11 C14 1.425823
C11 H15 1.081847
C12 Fe19 2.046248
C12 H17 1.081201
C12 C16 1.436817
C14 Fe19 2.030001
C14 C16 1.439633
C14 H18 1.082172
C16 Fe19 2.033461
C16 P21 1.822820
P20 C33 1.841681
P20 C22 1.840849
P20 Ni66 2.162138
P21 C55 1.841740
P21 C44 1.845053
P21 Ni66 2.170182
C22 C24 1.396258
C22 C23 1.398512
C23 C25 1.390135
C23 H26 1.087232
C24 H28 1.089441
C24 C27 1.392252
C25 H30 1.086370
C25 C29 1.393674
C27 H31 1.086278
C27 C29 1.391130
C29 H32 1.086352
C33 C35 1.397082
C33 C34 1.398682
C34 H37 1.085848
C34 C36 1.388288
C35 C38 1.392124
C35 H39 1.086095
C36 C40 1.392093
C36 H41 1.085932
C38 H42 1.086262
C38 C40 1.390584
C40 H43 1.086157
C44 C45 1.400739
C44 C46 1.397211
C45 C47 1.388979
C45 H48 1.087235
C46 C49 1.392862
C46 H50 1.086004
C47 H52 1.086368
C47 C51 1.393430
C49 H53 1.086457
C49 C51 1.390536
C51 H54 1.086059
C55 C56 1.398877
C55 C57 1.396640
C56 C58 1.390162
C56 H59 1.087399
C57 H61 1.088338
C57 C60 1.392461
C58 C62 1.393800
C58 H63 1.086395
C60 H64 1.086299
C60 C62 1.391131
C62 H65 1.086361
Ni66 C67 2.034241
Ni66 C71 1.994898
C67 N82 1.386381
C67 H70 1.090691
C67 C71 1.444774
C68 C83 1.376309
C68 H73 1.087134
C68 C71 1.420436
C69 C83 1.411795
C69 O74 1.425899
C69 N82 1.286246
C71 H72 1.089003
O74 S75 1.637515
S75 C78 1.900338
S75 O77 1.456209
S75 O76 1.453562
C78 F80 1.334497
C78 F79 1.328136
C78 F81 1.338428
C83 H84 1.084030

Solvation input

CPCM Dielectric -0.01984876052818Eh

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 -5976.69521070602877 Eh
Nuclear Repulsion 10057.94278232976103 Eh
Electronic Energy -16036.16856491590079 Eh
One Electron Energy -28291.90069646152187 Eh
Two Electron Energy 12255.73213154562109 Eh
Potential Energy -11941.87533284930942 Eh
Kinetic Energy 5965.18012214328064 Eh
Virial Ratio 2.00193038404993

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 25.906226944 -23.185575540 2.720651404
y -29.136481328 26.377750624 -2.758730704
z -20.140998764 19.229280055 -0.911718709
μ [Debye] 10.117432149

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.69521071 Eh
Final Single Point Energy -5976.69521071 Eh
CPCM Dielectric -0.01984876 Eh
Nuclear Repulsion 10057.94278233 Eh

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