GENERAL INFO

Title: /5c_TS/3-PyOTf Nidppf_5c_3PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494210
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 Fe19 2.062666
C1 C2 1.423540
C1 H6 1.081799
C1 C5 1.425878
C2 Fe19 2.043503
C2 H7 1.081992
C2 C3 1.440133
C3 Fe19 2.030123
C3 P20 1.818359
C3 C4 1.438036
C4 Fe19 2.036993
C4 C5 1.425599
C4 H8 1.080699
C5 Fe19 2.056970
C5 H9 1.082201
C10 Fe19 2.058003
C10 C12 1.425146
C10 H13 1.081869
C10 C11 1.426922
C11 Fe19 2.049592
C11 H15 1.081965
C11 C14 1.427068
C12 Fe19 2.056395
C12 C16 1.434338
C12 H17 1.081614
C14 Fe19 2.031307
C14 C16 1.439868
C14 H18 1.082061
C16 Fe19 2.043702
C16 P21 1.826186
P20 C33 1.832785
P20 Ni66 2.175393
P20 C22 1.838966
P21 C55 1.840584
P21 C44 1.839146
P21 Ni66 2.228489
C22 C24 1.395521
C22 C23 1.399808
C23 H26 1.086929
C23 C25 1.389935
C24 H28 1.086782
C24 C27 1.392465
C25 H30 1.086348
C25 C29 1.393972
C27 C29 1.390685
C27 H31 1.086308
C29 H32 1.086385
C33 C34 1.400062
C33 C35 1.395244
C34 H37 1.087210
C34 C36 1.389484
C35 C38 1.390515
C35 H39 1.085327
C36 C40 1.392935
C36 H41 1.086456
C38 H42 1.085522
C38 C40 1.390254
C40 H43 1.086145
C44 C46 1.398240
C44 C45 1.398628
C45 H48 1.086425
C45 C47 1.390544
C46 C49 1.391941
C46 H50 1.085907
C47 C51 1.392305
C47 H52 1.086205
C49 H53 1.086331
C49 C51 1.391784
C51 H54 1.086383
C55 C56 1.397235
C55 C57 1.397898
C56 C58 1.390722
C56 H59 1.086128
C57 C60 1.391770
C57 H61 1.085941
C58 H63 1.086264
C58 C62 1.392350
C60 H64 1.086154
C60 C62 1.391230
C62 H65 1.086314
Ni66 C80 2.117980
Ni66 C67 1.835133
C67 C82 1.402654
C67 C80 1.421367
O68 S70 1.522331
C69 H72 1.086677
C69 C71 1.412204
C69 C82 1.376232
S70 C75 1.893240
S70 O73 1.489910
S70 O74 1.464748
C71 N84 1.319091
C71 H76 1.090498
C75 F78 1.342221
C75 F77 1.337164
C75 F79 1.341488
C80 H81 1.089079
C80 N84 1.368578
C82 H83 1.085784

Solvation input

CPCM Dielectric -0.02188108444899Eh

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 -5976.67796913808434 Eh
Nuclear Repulsion 10470.15837957363874 Eh
Electronic Energy -16448.36137648264412 Eh
One Electron Energy -29116.54412052129919 Eh
Two Electron Energy 12668.18274403865507 Eh
Potential Energy -11941.87334709608331 Eh
Kinetic Energy 5965.19537795799897 Eh
Virial Ratio 2.00192493128096

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x -2.464186999 3.509931747 1.045744748
y -41.161312129 36.935484136 -4.225827993
z -12.179403375 10.628928547 -1.550474828
μ [Debye] 11.746070853

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.67796914 Eh
Final Single Point Energy -5976.67796914 Eh
CPCM Dielectric -0.02188108 Eh
Nuclear Repulsion 10470.15837957 Eh

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