GENERAL INFO

Title: /Ni_eta2_complexes/3-PyOTf Nidppf_e2_3PyOTf_A3_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494283
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 1.425005
C1 C5 1.426728
C1 H6 1.081728
C1 Fe19 2.059133
C2 H7 1.082258
C2 C3 1.439781
C2 Fe19 2.035053
C3 P20 1.817589
C3 Fe19 2.033118
C3 C4 1.436890
C4 Fe19 2.042727
C4 H8 1.081202
C4 C5 1.426555
C5 Fe19 2.058191
C5 H9 1.082150
C10 Fe19 2.058316
C10 H13 1.082083
C10 C11 1.426505
C10 C12 1.426118
C11 Fe19 2.054016
C11 C14 1.426351
C11 H15 1.081954
C12 H17 1.081492
C12 Fe19 2.050306
C12 C16 1.435957
C14 Fe19 2.032215
C14 C16 1.439068
C14 H18 1.081748
C16 Fe19 2.038838
C16 P21 1.826258
P20 Ni66 2.187349
P20 C22 1.839954
P20 C33 1.835783
P21 C55 1.841414
P21 Ni66 2.150654
P21 C44 1.848317
C22 C24 1.396501
C22 C23 1.398430
C23 H26 1.087351
C23 C25 1.390321
C24 H28 1.089419
C24 C27 1.392208
C25 H30 1.086410
C25 C29 1.393603
C27 H31 1.086222
C27 C29 1.391252
C29 H32 1.086352
C33 C34 1.401152
C33 C35 1.397273
C34 H37 1.087080
C34 C36 1.388872
C35 H39 1.086663
C35 C38 1.392529
C36 C40 1.394049
C36 H41 1.086349
C38 C40 1.391265
C38 H42 1.086334
C40 H43 1.086133
C44 C45 1.400153
C44 C46 1.397223
C45 H48 1.086025
C45 C47 1.388578
C46 H50 1.085709
C46 C49 1.393453
C47 H52 1.086360
C47 C51 1.393614
C49 H53 1.086467
C49 C51 1.390207
C51 H54 1.086183
C55 C56 1.398391
C55 C57 1.396480
C56 C58 1.390447
C56 H59 1.087341
C57 H61 1.088390
C57 C60 1.391805
C58 C62 1.393834
C58 H63 1.086405
C60 H64 1.086367
C60 C62 1.391214
C62 H65 1.086393
Ni66 N84 1.928287
Ni66 C71 2.053840
C67 N84 1.366276
C67 H75 1.088016
C67 C70 1.368178
C68 C73 1.365118
C68 H69 1.086486
C68 C71 1.430553
C70 C73 1.413166
C70 O76 1.414017
C71 N84 1.394773
C71 H72 1.092850
C73 H74 1.084418
O76 S77 1.650640
S77 O79 1.456085
S77 O78 1.452860
S77 C80 1.904674
C80 F82 1.333648
C80 F83 1.335841
C80 F81 1.333456

Solvation input

CPCM Dielectric -0.01944138593463Eh

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 -5976.68168249540304 Eh
Nuclear Repulsion 10062.43261565230750 Eh
Electronic Energy -16040.64610234111751 Eh
One Electron Energy -28300.56299896369092 Eh
Two Electron Energy 12259.91689662257340 Eh
Potential Energy -11941.84799372469570 Eh
Kinetic Energy 5965.16631122929357 Eh
Virial Ratio 2.00193043591164

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 16.131003493 -13.942831321 2.188172171
y -37.640738312 34.838576207 -2.802162105
z -14.319185412 14.324319429 0.005134017
μ [Debye] 9.036882376

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.6816825 Eh
Final Single Point Energy -5976.6816825 Eh
CPCM Dielectric -0.01944139 Eh
Nuclear Repulsion 10062.43261565 Eh

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