GENERAL INFO

Title: /SN_TS/6-OTf Nidppf_SN_6OTf_chair_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494362
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H37F3FeNiO3P2S
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 1.425173
C1 H6 1.081713
C1 Fe19 2.060529
C1 C5 1.425871
C2 H7 1.082233
C2 C3 1.439652
C2 Fe19 2.034412
C3 P20 1.821200
C3 Fe19 2.027767
C3 C4 1.437384
C4 Fe19 2.040396
C4 H8 1.080979
C4 C5 1.426150
C5 Fe19 2.059869
C5 H9 1.082081
C10 Fe19 2.061951
C10 C12 1.425744
C10 C11 1.426130
C10 H13 1.081928
C11 Fe19 2.059176
C11 C14 1.424999
C11 H15 1.081719
C12 Fe19 2.044267
C12 H17 1.081152
C12 C16 1.437702
C14 Fe19 2.030276
C14 C16 1.440359
C14 H18 1.082630
C16 P21 1.813147
C16 Fe19 2.025788
P20 C33 1.836298
P20 C22 1.829328
P20 Ni66 2.160126
P21 C44 1.839958
P21 C55 1.835924
P21 Ni66 2.211186
C22 C23 1.398559
C22 C24 1.395380
C23 H26 1.087234
C23 C25 1.389891
C24 C27 1.390312
C24 H28 1.086645
C25 H30 1.086181
C25 C29 1.393233
C27 C29 1.390866
C27 H31 1.085432
C29 H32 1.086281
C33 C35 1.397371
C33 C34 1.399307
C34 C36 1.389593
C34 H37 1.085866
C35 H39 1.086422
C35 C38 1.392393
C36 C40 1.392839
C36 H41 1.086103
C38 H42 1.086371
C38 C40 1.391509
C40 H43 1.086365
C44 C46 1.395653
C44 C45 1.400015
C45 H48 1.087496
C45 C47 1.388233
C46 H50 1.085880
C46 C49 1.393157
C47 C51 1.393578
C47 H52 1.086076
C49 C51 1.389965
C49 H53 1.086117
C51 H54 1.085965
C55 C56 1.398458
C55 C57 1.396124
C56 C58 1.389693
C56 H59 1.087440
C57 H61 1.089529
C57 C60 1.392251
C58 C62 1.393881
C58 H63 1.086204
C60 H64 1.086109
C60 C62 1.390996
C62 H65 1.086267
Ni66 C67 1.812351
Ni66 C68 2.088249
C67 C68 1.353004
C67 C69 1.469997
C68 C71 1.521162
C68 H72 1.098072
C69 H74 1.097838
C69 H75 1.094644
C69 C73 1.551679
O70 S76 1.504254
C71 H79 1.095583
C71 C77 1.532537
C71 H78 1.100771
C73 H80 1.096010
C73 H81 1.099247
C73 C77 1.527698
S76 C84 1.893037
S76 O82 1.472098
S76 O83 1.479493
C77 H85 1.096140
C77 H86 1.096910
C84 F87 1.340707
C84 F89 1.347643
C84 F88 1.355885

Solvation input

CPCM Dielectric -0.02658867040920Eh

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 -5963.03693607200785 Eh
Nuclear Repulsion 10399.28332727749694 Eh
Electronic Energy -16363.85358381482911 Eh
One Electron Energy -28954.45235452000634 Eh
Two Electron Energy 12590.59877070517723 Eh
Potential Energy -11914.56677520467747 Eh
Kinetic Energy 5951.52983913266962 Eh
Virial Ratio 2.00193346874675

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 14.809066594 -8.489302319 6.319764275
y 15.423196575 -14.761578823 0.661617752
z -24.276819410 22.050677564 -2.226141846
μ [Debye] 17.113846100

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5963.03693607 Eh
Final Single Point Energy -5963.03693607 Eh
CPCM Dielectric -0.02658867 Eh
Nuclear Repulsion 10399.28332728 Eh

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