GENERAL INFO

Title: /R_Bu/transP-H_Si_S/Int_wB97X-D3BJ Int_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328110
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Single point
Method: DFT ( wB97X-D3BJ )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Ir1 N45 2.168226
Ir1 C3 2.105413
Ir1 H44 1.871632
Ir1 C2 2.355313
Ir1 P43 2.184264
C2 H95 1.100111
C2 C4 1.547945
C2 H44 1.180548
C2 C3 1.522403
C3 C15 1.481857
C3 C5 1.530546
C4 H14 1.104560
C4 C96 1.534854
C4 C9 1.538822
C5 C6 1.529307
C5 H7 1.098672
C5 H8 1.099556
C6 H10 1.104476
C6 C9 1.525991
C6 H11 1.103329
C9 H12 1.101950
C9 H13 1.102131
C15 O16 1.238674
C15 C17 1.519458
C17 C18 1.408435
C17 C22 1.406600
C18 C23 1.512278
C18 C19 1.406370
C19 C24 1.512546
C19 C20 1.410374
C20 C25 1.513592
C20 C21 1.407402
C21 C26 1.516378
C21 C22 1.410014
C22 C27 1.516658
C23 H28 1.100055
C23 H30 1.103276
C23 H29 1.096872
C24 H40 1.095319
C24 H42 1.102632
C24 H41 1.101409
C25 H38 1.095682
C25 H39 1.102591
C25 H37 1.102338
C26 H35 1.095986
C26 H36 1.102920
C26 H34 1.101142
C27 H33 1.101347
C27 H32 1.097064
C27 H31 1.101465
P43 C65 1.817844
P43 C74 1.837840
P43 C86 1.843122
N45 H46 1.021452
N45 C48 1.480806
N45 H47 1.020422
C48 H49 1.103851
C48 C54 1.503897
C48 C50 1.526059
C50 H51 1.101846
C50 H53 1.100470
C50 H52 1.099680
C54 Fe57 2.036725
C54 C65 1.436689
C54 C55 1.427281
C55 Fe57 2.045688
C55 H56 1.090449
C55 C67 1.426305
Fe57 C65 2.039879
Fe57 C64 2.034890
Fe57 C67 2.047544
Fe57 C58 2.050740
Fe57 C62 2.046451
Fe57 C70 2.045448
Fe57 C71 2.044890
Fe57 C60 2.052541
C58 C60 1.428670
C58 H59 1.089369
C58 C70 1.428649
C60 H61 1.090904
C60 C62 1.427982
C62 H63 1.090157
C62 C71 1.427753
C64 C65 1.434100
C64 C67 1.423626
C64 H66 1.088752
C67 H68 1.090045
H69 C70 1.089256
C70 C71 1.427188
C71 H72 1.090193
H73 C75 1.092706
C74 C82 1.401958
C74 C75 1.399589
C75 C76 1.398357
C76 H77 1.094140
C76 C78 1.396261
C78 C80 1.398172
C78 H79 1.093853
C80 C82 1.393759
C80 H81 1.093704
C82 H83 1.093982
H84 C85 1.093602
C85 C92 1.397215
C85 C86 1.401635
C86 C88 1.398227
H87 C88 1.092596
C88 C89 1.395874
C89 H90 1.094289
C89 C91 1.397506
C91 H94 1.094111
C91 C92 1.398744
C92 H93 1.094075
C96 H97 1.105593
C96 C99 1.526677
C96 H98 1.106272
C99 C102 1.529961
C99 H100 1.103822
C99 H101 1.106092
C102 C105 1.527728
C102 H104 1.104973
C102 H103 1.105310
C105 H106 1.101880
C105 H108 1.102991
C105 H107 1.102977

Solvation input

CPCM Dielectric -0.03651345Eh

Parameters:
Epsilon 12.4700
Refrac 1.3878
Epsilon function type CPCM

Radii (Å):
Ir 2.4000
C 2.0400
H 1.3200
O 1.8240
P 2.1600
N 1.8600
Fe 2.4000

Total SCF energy

Value Units
Total Energy -3628.33001906 Eh
Nuclear Repulsion 8958.89830456 Eh
Electronic Energy -12587.22832361 Eh
One Electron Energy -22859.65591945 Eh
Two Electron Energy 10272.42759584 Eh
Potential Energy -7175.24776237 Eh
Kinetic Energy 3546.91774331 Eh
Virial Ratio 2.02295296
Dispersion correction -0.356335957 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -121.98236 119.51398 -2.46838
y -20.90415 20.79138 -0.11277
z -117.21522 119.40661 2.19140
μ [Debye] 8.39480

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.33001906 Eh
Final Single Point Energy -3628.68635501
CPCM Dielectric -0.03651345 Eh
Nuclear Repulsion 8958.89830456 Eh
Dispersion correction -0.356335957 Eh

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