GENERAL INFO

Title: /SN_TS/PhOTf Nidppf_SN_PhOTf_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494400
Program: Orca 6.1.0 - RELEASE
Author: Ronson, Thomas: Rice, Scott: Nelson, David: Greaves, Megan: McVeigh, Nicholas: Munday, Rachel: Sproules, Stephen
Formula: C41H33F3FeNiO3P2S
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 1.425486
C1 H6 1.081740
C1 C5 1.425628
C1 Fe19 2.058559
C2 H7 1.082349
C2 C3 1.439586
C2 Fe19 2.032381
C3 P20 1.823297
C3 C4 1.437216
C3 Fe19 2.031507
C4 C5 1.425821
C4 Fe19 2.043140
C4 H8 1.081005
C5 H9 1.082038
C5 Fe19 2.060369
C10 C11 1.426160
C10 C12 1.425981
C10 H13 1.081944
C10 Fe19 2.061315
C11 C14 1.424679
C11 H15 1.081672
C11 Fe19 2.060528
C12 H17 1.081039
C12 C16 1.437826
C12 Fe19 2.041760
C14 H18 1.082428
C14 C16 1.440856
C14 Fe19 2.030852
C16 P21 1.811557
C16 Fe19 2.023175
P20 C33 1.835547
P20 Ni66 2.162034
P20 C22 1.829183
P21 C55 1.834588
P21 C44 1.839723
P21 Ni66 2.209150
C22 C24 1.395446
C22 C23 1.397872
C23 H26 1.087094
C23 C25 1.390351
C24 C27 1.390133
C24 H28 1.087500
C25 H30 1.086162
C25 C29 1.392736
C27 C29 1.391041
C27 H31 1.085744
C29 H32 1.086192
C33 C35 1.398669
C33 C34 1.398487
C34 H37 1.083814
C34 C36 1.390488
C35 H39 1.086030
C35 C38 1.391203
C36 C40 1.391788
C36 H41 1.085521
C38 H42 1.086338
C38 C40 1.392410
C40 H43 1.086362
C44 C45 1.399797
C44 C46 1.395711
C45 C47 1.388443
C45 H48 1.087513
C46 H50 1.086177
C46 C49 1.393177
C47 H52 1.086270
C47 C51 1.393758
C49 H53 1.086162
C49 C51 1.390194
C51 H54 1.086024
C55 C56 1.398546
C55 C57 1.396959
C56 H59 1.087418
C56 C58 1.389715
C57 H61 1.090010
C57 C60 1.392141
C58 C62 1.393915
C58 H63 1.086202
C60 H64 1.085978
C60 C62 1.390913
C62 H65 1.086286
Ni66 C72 2.133351
Ni66 C73 1.815158
C67 C68 1.405236
C67 H77 1.085643
C67 C69 1.380864
C68 C70 1.385970
C68 H71 1.086909
C69 H75 1.086917
C69 C72 1.411849
C70 H76 1.085412
C70 C73 1.392623
C72 C73 1.407696
C72 H74 1.092357
O78 S79 1.523136
S79 O81 1.474145
S79 O80 1.470352
S79 C82 1.897058
C82 F84 1.346542
C82 F85 1.341367
C82 F83 1.347271

Solvation input

CPCM Dielectric -0.02789495152086Eh

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 -5960.63226344174564 Eh
Nuclear Repulsion 10267.39960744872587 Eh
Electronic Energy -16229.55219686529017 Eh
One Electron Energy -28688.08730836576433 Eh
Two Electron Energy 12458.53511150047416 Eh
Potential Energy -11909.84254823453375 Eh
Kinetic Energy 5949.21028479278903 Eh
Virial Ratio 2.00191991509834

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 22.330390193 -16.335549618 5.994840574
y 15.393295082 -15.487895050 -0.094599968
z -20.544402141 17.392535748 -3.151866392
μ [Debye] 17.217060540

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5960.63226344 Eh
Final Single Point Energy -5960.63226344 Eh
CPCM Dielectric -0.02789495 Eh
Nuclear Repulsion 10267.39960745 Eh

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