GENERAL INFO

Title: /5c_TS/2-PyOTf Nidppf_5c_2PyOTf_B2_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494208
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 1.424905
C1 H6 1.081915
C1 C5 1.426804
C1 Fe19 2.058394
C2 H7 1.081797
C2 C3 1.438314
C2 Fe19 2.043299
C3 P20 1.819052
C3 C4 1.436479
C3 Fe19 2.033569
C4 C5 1.425752
C4 Fe19 2.041910
C4 H8 1.081437
C5 H9 1.082154
C5 Fe19 2.055962
C10 C12 1.425954
C10 H13 1.081910
C10 C11 1.427016
C10 Fe19 2.055733
C11 H15 1.081916
C11 C14 1.426915
C11 Fe19 2.049775
C12 C16 1.433606
C12 Fe19 2.053890
C12 H17 1.081633
C14 C16 1.439016
C14 H18 1.082321
C14 Fe19 2.033512
C16 P21 1.826059
C16 Fe19 2.042254
P20 C33 1.833963
P20 Ni66 2.181233
P20 C22 1.839846
P21 C55 1.841320
P21 C44 1.838706
P21 Ni66 2.216177
C22 C23 1.398635
C22 C24 1.395421
C23 C25 1.390593
C23 H26 1.087206
C24 H28 1.086545
C24 C27 1.391697
C25 C29 1.393410
C25 H30 1.086353
C27 C29 1.391308
C27 H31 1.086515
C29 H32 1.086404
C33 C34 1.398983
C33 C35 1.395711
C34 C36 1.387875
C34 H37 1.086068
C35 H39 1.085523
C35 C38 1.391407
C36 H41 1.086075
C36 C40 1.392892
C38 H42 1.086008
C38 C40 1.389602
C40 H43 1.086309
C44 C46 1.399288
C44 C45 1.397038
C45 H48 1.086925
C45 C47 1.391655
C46 C49 1.390594
C46 H50 1.086846
C47 C51 1.391436
C47 H52 1.086307
C49 H53 1.086282
C49 C51 1.393076
C51 H54 1.086376
C55 C57 1.400104
C55 C56 1.396394
C56 H59 1.085770
C56 C58 1.392248
C57 C60 1.390459
C57 H61 1.086617
C58 H63 1.086359
C58 C62 1.391272
C60 H64 1.086189
C60 C62 1.392383
C62 H65 1.086267
Ni66 C67 1.833418
Ni66 C82 2.082151
C67 C82 1.443598
C67 N84 1.315558
O68 S71 1.525361
C69 C82 1.409171
C69 C73 1.382667
C69 H72 1.087688
C70 N84 1.326942
C70 C73 1.405146
C70 H74 1.089271
S71 C77 1.893884
S71 O76 1.461890
S71 O75 1.491035
C73 H78 1.085165
C77 F80 1.345017
C77 F79 1.336611
C77 F81 1.341645
C82 H83 1.086678

Solvation input

CPCM Dielectric -0.02129814549201Eh

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 -5976.68795487431998 Eh
Nuclear Repulsion 10487.81189430423728 Eh
Electronic Energy -16466.02458399796160 Eh
One Electron Energy -29152.96391929165111 Eh
Two Electron Energy 12686.93933529368769 Eh
Potential Energy -11941.90621853836456 Eh
Kinetic Energy 5965.21826366404457 Eh
Virial Ratio 2.00192276136485

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -0.787498517 2.121164082 1.333665564
y -40.511419065 36.185974313 -4.325444752
z -8.242803448 8.695065956 0.452262508
μ [Debye] 11.562436973

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.68795487 Eh
Final Single Point Energy -5976.68795487 Eh
CPCM Dielectric -0.02129815 Eh
Nuclear Repulsion 10487.8118943 Eh

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