GENERAL INFO

Title: /SN_TS/2-PyOTf Nidppf_SN_2PyOTf_A1_sp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/494401
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 C2 1.425541
C1 H6 1.081798
C1 C5 1.426288
C1 Fe19 2.057449
C2 H7 1.082867
C2 C3 1.439358
C2 Fe19 2.033184
C3 P20 1.819245
C3 C4 1.436405
C3 Fe19 2.032226
C4 Fe19 2.043934
C4 C5 1.426171
C4 H8 1.081041
C5 H9 1.082130
C5 Fe19 2.058682
C10 H13 1.081951
C10 C11 1.426799
C10 C12 1.426262
C10 Fe19 2.058220
C11 C14 1.425779
C11 Fe19 2.056176
C11 H15 1.081897
C12 H17 1.081625
C12 C16 1.435505
C12 Fe19 2.049107
C14 H18 1.082538
C14 C16 1.438538
C14 Fe19 2.036381
C16 P21 1.819007
C16 Fe19 2.036143
P20 C22 1.832865
P20 C33 1.838499
P20 Ni66 2.149534
P21 C55 1.839031
P21 C44 1.839384
P21 Ni66 2.194604
C22 C24 1.396252
C22 C23 1.398776
C23 C25 1.389854
C23 H26 1.087248
C24 C27 1.391534
C24 H28 1.088744
C25 H30 1.086272
C25 C29 1.393680
C27 C29 1.390973
C27 H31 1.085931
C29 H32 1.086328
C33 C34 1.399215
C33 C35 1.397190
C34 C36 1.389661
C34 H37 1.084988
C35 H39 1.086400
C35 C38 1.392293
C36 C40 1.393017
C36 H41 1.085999
C38 H42 1.086322
C38 C40 1.391313
C40 H43 1.086266
C44 C45 1.398957
C44 C46 1.398574
C45 H48 1.086958
C45 C47 1.390602
C46 H50 1.086823
C46 C49 1.391425
C47 C51 1.392063
C47 H52 1.086101
C49 C51 1.392183
C49 H53 1.086361
C51 H54 1.086359
C55 C56 1.397741
C55 C57 1.396855
C56 C58 1.390068
C56 H59 1.087029
C57 H61 1.088743
C57 C60 1.392125
C58 C62 1.393729
C58 H63 1.086265
C60 H64 1.086116
C60 C62 1.391001
C62 H65 1.086345
Ni66 C72 1.879180
Ni66 N84 1.912098
C67 C68 1.416241
C67 H75 1.084460
C67 C69 1.371667
C68 C70 1.371655
C68 H71 1.086716
C69 N84 1.359452
C69 H73 1.087890
C70 H74 1.084929
C70 C72 1.418495
C72 N84 1.332847
C72 O76 1.761406
O76 S77 1.566849
S77 O79 1.463971
S77 O78 1.463467
S77 C80 1.895212
C80 F83 1.338939
C80 F82 1.342175
C80 F81 1.343517

Solvation input

CPCM Dielectric -0.02226694467541Eh

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 -5976.70213738541315 Eh
Nuclear Repulsion 10389.87612865670053 Eh
Electronic Energy -16368.10433222167012 Eh
One Electron Energy -28955.94205257814974 Eh
Two Electron Energy 12587.83772035647962 Eh
Potential Energy -11941.91760565720324 Eh
Kinetic Energy 5965.21546827179100 Eh
Virial Ratio 2.00192560841678

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment SCF

NUC ELEC TOTAL
x 24.699253984 -19.763002447 4.936251537
y 7.032239725 -7.563882067 -0.531642342
z -6.214556282 4.703513303 -1.511042979
μ [Debye] 13.191043602

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -5976.70213739 Eh
Final Single Point Energy -5976.70213739 Eh
CPCM Dielectric -0.02226694 Eh
Nuclear Repulsion 10389.87612866 Eh

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