GENERAL INFO

Title: /5c_TS/6-OTf Nidppf_5c_6OTf_boat_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494220
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 1.426104
C1 H6 1.081887
C1 Fe19 2.056241
C1 C5 1.426495
C2 H7 1.081280
C2 C3 1.438364
C2 Fe19 2.031158
C3 P20 1.821923
C3 C4 1.436334
C3 Fe19 2.030073
C4 Fe19 2.044499
C4 C5 1.425808
C4 H8 1.081321
C5 Fe19 2.058740
C5 H9 1.082151
C10 H13 1.081993
C10 C12 1.425573
C10 C11 1.426503
C10 Fe19 2.059102
C11 C14 1.425991
C11 Fe19 2.054831
C11 H15 1.081969
C12 H17 1.081580
C12 C16 1.435717
C12 Fe19 2.051388
C14 H18 1.081742
C14 C16 1.438372
C14 Fe19 2.034250
C16 P21 1.827415
C16 Fe19 2.035796
P20 C33 1.842339
P20 C22 1.840915
P20 Ni66 2.180894
P21 C55 1.843664
P21 Ni66 2.212787
P21 C44 1.841022
C22 C23 1.398928
C22 C24 1.396231
C23 C25 1.390261
C23 H26 1.087109
C24 H28 1.085585
C24 C27 1.391665
C25 H30 1.086354
C25 C29 1.393199
C27 H31 1.086183
C27 C29 1.390943
C29 H32 1.086409
C33 C35 1.396557
C33 C34 1.399185
C34 C36 1.389179
C34 H37 1.084530
C35 H39 1.086064
C35 C38 1.393186
C36 C40 1.393438
C36 H41 1.086273
C38 H42 1.086421
C38 C40 1.390679
C40 H43 1.086278
C44 C45 1.397806
C44 C46 1.399661
C45 H48 1.084010
C45 C47 1.390680
C46 H50 1.086411
C46 C49 1.391147
C47 H52 1.085947
C47 C51 1.391443
C49 C51 1.392216
C49 H53 1.086384
C51 H54 1.086414
C55 C56 1.396353
C55 C57 1.396891
C56 C58 1.391988
C56 H59 1.086169
C57 H61 1.086885
C57 C60 1.390190
C58 H63 1.086325
C58 C62 1.391838
C60 C62 1.392169
C60 H64 1.086443
C62 H65 1.086269
Ni66 C67 2.060084
Ni66 C69 1.828113
C67 C68 1.520844
C67 C69 1.387577
C67 H70 1.087142
C68 H72 1.095407
C68 H73 1.094706
C68 C71 1.548928
C69 C74 1.479526
C71 C76 1.550932
C71 H77 1.096940
C71 H78 1.095160
C74 H80 1.093423
C74 H79 1.101379
C74 C76 1.540473
O75 S81 1.517070
C76 H83 1.094497
C76 H82 1.095873
S81 O84 1.493184
S81 O85 1.467009
S81 C86 1.893162
C86 F88 1.338968
C86 F89 1.343929
C86 F87 1.338860

Solvation input

CPCM Dielectric -0.01922167774018Eh

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 -5963.02531666486720 Eh
Nuclear Repulsion 10618.41058268080451 Eh
Electronic Energy -16582.97062763603026 Eh
One Electron Energy -29394.30710929104680 Eh
Two Electron Energy 12811.33648165501836 Eh
Potential Energy -11914.53875247674659 Eh
Kinetic Energy 5951.51343581187939 Eh
Virial Ratio 2.00193427789035

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 16.214264119 -12.165213095 4.049051024
y 24.213550290 -23.951838507 0.261711784
z -15.038523689 14.834832757 -0.203690932
μ [Debye] 10.326333108

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5963.02531666 Eh
Final Single Point Energy -5963.02531666 Eh
CPCM Dielectric -0.01922168 Eh
Nuclear Repulsion 10618.41058268 Eh

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