GENERAL INFO

Title: /SN_TS/5-OTf Nidppf_SN_5OTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494358
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C40H35F3FeNiO3P2S
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 1.426821
C1 H6 1.081956
C1 C5 1.426437
C1 Fe19 2.051781
C2 Fe19 2.033497
C2 C3 1.439758
C2 H7 1.081840
C3 Fe19 2.043039
C3 P20 1.823035
C3 C4 1.435705
C4 Fe19 2.057097
C4 H8 1.081353
C4 C5 1.424381
C5 H9 1.081809
C5 Fe19 2.060414
C10 C11 1.426164
C10 C12 1.425920
C10 H13 1.082189
C10 Fe19 2.056956
C11 H15 1.081675
C11 C14 1.422843
C11 Fe19 2.067805
C12 H17 1.080985
C12 C16 1.438238
C12 Fe19 2.035482
C14 H18 1.084734
C14 C16 1.438495
C14 Fe19 2.053787
C16 P21 1.811372
C16 Fe19 2.030151
P20 C33 1.834202
P20 Ni66 2.226033
P20 C22 1.836931
P21 C44 1.831806
P21 C55 1.839536
P21 Ni66 2.155669
C22 C23 1.396484
C22 C24 1.398274
C23 C25 1.391794
C23 H26 1.086287
C24 H28 1.087331
C24 C27 1.390610
C25 H30 1.086316
C25 C29 1.392323
C27 C29 1.392086
C27 H31 1.085950
C29 H32 1.086346
C33 C35 1.396938
C33 C34 1.399428
C34 H37 1.089173
C34 C36 1.389961
C35 C38 1.392100
C35 H39 1.086346
C36 C40 1.392930
C36 H41 1.086125
C38 H42 1.086269
C38 C40 1.391812
C40 H43 1.086266
C44 C45 1.397328
C44 C46 1.394018
C45 H48 1.087882
C45 C47 1.389618
C46 C49 1.390419
C46 H50 1.085397
C47 H52 1.086301
C47 C51 1.392705
C49 H53 1.085887
C49 C51 1.391175
C51 H54 1.086213
C55 C56 1.399365
C55 C57 1.395774
C56 H59 1.086924
C56 C58 1.390010
C57 H61 1.086726
C57 C60 1.392209
C58 C62 1.393909
C58 H63 1.086284
C60 C62 1.390894
C60 H64 1.086320
C62 H65 1.086318
Ni66 C67 1.791687
Ni66 C68 2.133575
C67 C68 1.372415
C67 C69 1.487602
C68 C71 1.518942
C68 H72 1.087338
C69 H75 1.092131
C69 H74 1.097344
C69 C73 1.553204
O70 S76 1.504872
C71 H78 1.095428
C71 H77 1.099668
C71 C73 1.546995
C73 H80 1.096539
C73 H79 1.093843
S76 O82 1.487176
S76 O81 1.472440
S76 C83 1.893954
C83 F86 1.342371
C83 F85 1.341683
C83 F84 1.349243

Solvation input

CPCM Dielectric -0.02259217377720Eh

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

Total SCF energy

Value Units
Total Energy -5923.71528706946629 Eh
Nuclear Repulsion 10220.28491099337043 Eh
Electronic Energy -16145.50957239294803 Eh
One Electron Energy -28545.54309933110562 Eh
Two Electron Energy 12400.03352693815759 Eh
Potential Energy -11836.07289721895722 Eh
Kinetic Energy 5912.35761014949003 Eh
Virial Ratio 2.00192100641891

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 6.251073085 -2.209173769 4.041899315
y 42.429395988 -38.649625535 3.779770453
z 14.486732695 -13.079630199 1.407102496
μ [Debye] 14.513544650

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5923.71528707 Eh
Final Single Point Energy -5923.71528707 Eh
CPCM Dielectric -0.02259217 Eh
Nuclear Repulsion 10220.28491099 Eh

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