GENERAL INFO

Title: /R_Me/transP-H_Si_S/Prod_wB97X-D3BJ Prod_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328176
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
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 O16 2.111267
Ir1 N45 2.152815
Ir1 C15 2.093709
Ir1 C3 2.142014
Ir1 P43 2.216098
C2 H95 1.100072
C2 C3 1.526026
C2 H44 1.102312
C2 C4 1.541120
C3 C15 1.445824
C3 C5 1.517992
C4 H14 1.102421
C4 C96 1.528506
C4 C9 1.532734
C5 C6 1.532989
C5 H7 1.098889
C5 H8 1.103925
C6 C9 1.529538
C6 H11 1.103632
C6 H10 1.104545
C9 H12 1.104144
C9 H13 1.107178
C15 O16 1.325209
C15 C17 1.515886
C17 C22 1.414482
C17 C18 1.407177
C18 C23 1.506814
C18 C19 1.411918
C19 C24 1.515818
C19 C20 1.406398
C20 C21 1.409537
C20 C25 1.517121
C21 C22 1.408135
C21 C26 1.515667
C22 C27 1.515313
C23 H28 1.098551
C23 H30 1.101594
C23 H29 1.101397
C24 H40 1.104336
C24 H42 1.097023
C24 H41 1.099289
C25 H37 1.098042
C25 H38 1.104148
C25 H39 1.097623
C26 H34 1.096563
C26 H36 1.104223
C26 H35 1.099500
C27 H33 1.101451
C27 H31 1.102560
C27 H32 1.093894
P43 C86 1.835989
P43 C65 1.818082
P43 C74 1.840038
N45 H47 1.021820
N45 H46 1.021855
N45 C48 1.479702
C48 H49 1.103557
C48 C54 1.504830
C48 C50 1.525842
C50 H52 1.099158
C50 H53 1.100240
C50 H51 1.101834
C54 C65 1.438690
C54 C55 1.427572
C54 Fe57 2.034731
C55 H56 1.090432
C55 C67 1.425483
C55 Fe57 2.046343
Fe57 C65 2.031567
Fe57 C64 2.035192
Fe57 C67 2.050493
Fe57 C71 2.044969
Fe57 C62 2.046168
Fe57 C70 2.044335
Fe57 C60 2.050012
Fe57 C58 2.047478
C58 H59 1.089745
C58 C60 1.428983
C58 C70 1.428879
C60 H61 1.090951
C60 C62 1.427935
C62 C71 1.427875
C62 H63 1.090115
C64 C65 1.434122
C64 C67 1.422707
C64 H66 1.088482
C67 H68 1.090010
H69 C70 1.089503
C70 C71 1.427247
C71 H72 1.090197
H73 C75 1.093102
C74 C75 1.401714
C74 C82 1.400825
C75 C76 1.396063
C76 H77 1.093989
C76 C78 1.397368
C78 H79 1.093992
C78 C80 1.397385
C80 H81 1.093992
C80 C82 1.396714
C82 H83 1.091555
H84 C85 1.093255
C85 C92 1.396196
C85 C86 1.402546
C86 C88 1.398853
H87 C88 1.092198
C88 C89 1.396866
C89 H90 1.093989
C89 C91 1.396726
C91 C92 1.399052
C91 H94 1.094060
C92 H93 1.093971
C96 H98 1.102618
C96 H97 1.102721
C96 H99 1.104025

Solvation input

CPCM Dielectric -0.03272992Eh

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 -3510.32446005 Eh
Nuclear Repulsion 8103.46083007 Eh
Electronic Energy -11613.78529012 Eh
One Electron Energy -20993.51502480 Eh
Two Electron Energy 9379.72973468 Eh
Potential Energy -6939.82416042 Eh
Kinetic Energy 3429.49970037 Eh
Virial Ratio 2.02356751
Dispersion correction -0.330499957 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -82.75341 80.14643 -2.60698
y -13.68784 14.85554 1.16771
z -124.18985 125.78279 1.59294
μ [Debye] 8.31341

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.32446005 Eh
Final Single Point Energy -3510.65496001
CPCM Dielectric -0.03272992 Eh
Nuclear Repulsion 8103.46083007 Eh
Dispersion correction -0.330499957 Eh

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