GENERAL INFO

Title: /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_A6_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494204
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 1.424890
C1 H6 1.081917
C1 C5 1.426795
C1 Fe19 2.058477
C2 C3 1.438302
C2 H7 1.081791
C2 Fe19 2.043320
C3 C4 1.436478
C3 P20 1.819006
C3 Fe19 2.033487
C4 C5 1.425756
C4 Fe19 2.041819
C4 H8 1.081423
C5 H9 1.082154
C5 Fe19 2.055982
C10 C12 1.425970
C10 Fe19 2.055785
C10 H13 1.081919
C10 C11 1.427022
C11 Fe19 2.049807
C11 H15 1.081914
C11 C14 1.426893
C12 Fe19 2.053907
C12 C16 1.433627
C12 H17 1.081636
C14 Fe19 2.033483
C14 C16 1.439014
C14 H18 1.082309
C16 Fe19 2.042166
C16 P21 1.826063
P20 C33 1.833942
P20 Ni66 2.181209
P20 C22 1.839813
P21 C55 1.841302
P21 C44 1.838719
P21 Ni66 2.216219
C22 C23 1.398628
C22 C24 1.395408
C23 C25 1.390580
C23 H26 1.087192
C24 H28 1.086549
C24 C27 1.391704
C25 H30 1.086351
C25 C29 1.393412
C27 C29 1.391309
C27 H31 1.086508
C29 H32 1.086406
C33 C34 1.398960
C33 C35 1.395677
C34 C36 1.387858
C34 H37 1.086044
C35 H39 1.085514
C35 C38 1.391411
C36 H41 1.086074
C36 C40 1.392913
C38 H42 1.086007
C38 C40 1.389597
C40 H43 1.086314
C44 C46 1.399286
C44 C45 1.397029
C45 H48 1.086912
C45 C47 1.391667
C46 C49 1.390592
C46 H50 1.086847
C47 C51 1.391444
C47 H52 1.086313
C49 H53 1.086283
C49 C51 1.393081
C51 H54 1.086383
C55 C57 1.400089
C55 C56 1.396397
C56 H59 1.085772
C56 C58 1.392261
C57 C60 1.390453
C57 H61 1.086600
C58 H63 1.086369
C58 C62 1.391287
C60 H64 1.086185
C60 C62 1.392384
C62 H65 1.086273
Ni66 C67 1.833393
Ni66 C82 2.082230
C67 N84 1.315497
C67 C82 1.443540
O68 S71 1.525319
C69 C82 1.409153
C69 C73 1.382692
C69 H72 1.087691
C70 N84 1.326948
C70 C73 1.405161
C70 H74 1.089265
S71 C77 1.893884
S71 O76 1.461893
S71 O75 1.491021
C73 H78 1.085175
C77 F79 1.345039
C77 F80 1.336608
C77 F81 1.341640
C82 H83 1.086669

Solvation input

CPCM Dielectric -0.02130232610278Eh

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 -5976.68796453636605 Eh
Nuclear Repulsion 10487.77166654448774 Eh
Electronic Energy -16465.98436856195622 Eh
One Electron Energy -29152.88399291915994 Eh
Two Electron Energy 12686.89962435720554 Eh
Potential Energy -11941.90695951731323 Eh
Kinetic Energy 5965.21899498094717 Eh
Virial Ratio 2.00192264015203

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.775758817 2.106809268 1.331050451
y -40.512262635 36.186297653 -4.325964982
z 8.246083323 -8.699390281 -0.453306958
μ [Debye] 11.562011745

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68796454 Eh
Final Single Point Energy -5976.68796454 Eh
CPCM Dielectric -0.02130233 Eh
Nuclear Repulsion 10487.77166654 Eh

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