GENERAL INFO

Title: /R_Bu/transP-H_Re_R/Int_wB97X-D3BJ Int_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328158
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 C3 2.320688
Ir1 N44 2.165971
Ir1 P72 2.199186
Ir1 H43 1.806401
Ir1 C2 2.125002
C2 C3 1.514540
C2 C15 1.483306
C2 C4 1.540478
C3 H95 1.096871
C3 C5 1.536787
C3 H43 1.193336
C4 H13 1.099775
C4 H14 1.098493
C4 C8 1.531363
C5 C6 1.527738
C5 C96 1.532232
C5 H7 1.106576
C6 H10 1.104809
C6 H9 1.103376
C6 C8 1.525950
C8 H12 1.103456
C8 H11 1.103097
C15 O16 1.234166
C15 C17 1.521395
C17 C22 1.403191
C17 C18 1.407251
C18 C23 1.514776
C18 C19 1.406410
C19 C24 1.514403
C19 C20 1.411234
C20 C21 1.407059
C20 C25 1.515070
C21 C22 1.409697
C21 C26 1.515037
C22 C27 1.510152
C23 H28 1.097149
C23 H30 1.101861
C23 H29 1.100825
C24 H40 1.096261
C24 H41 1.103816
C24 H42 1.100876
C25 H39 1.104177
C25 H37 1.099378
C25 H38 1.097090
C26 H35 1.099977
C26 H36 1.096467
C26 H34 1.104865
C27 H31 1.097906
C27 H33 1.103590
C27 H32 1.096262
N44 H45 1.020789
N44 H46 1.021165
N44 C47 1.482312
C47 C53 1.504601
C47 C49 1.526277
C47 H48 1.103730
C49 H51 1.100152
C49 H50 1.101496
C49 H52 1.100461
C53 C64 1.436731
C53 C54 1.427571
C53 Fe56 2.034904
C54 C66 1.426553
C54 H55 1.090482
C54 Fe56 2.039078
Fe56 C57 2.052477
Fe56 C61 2.043206
Fe56 C70 2.046531
Fe56 C59 2.048729
Fe56 C69 2.050622
Fe56 C66 2.047596
Fe56 C63 2.040446
Fe56 C64 2.046933
C57 H58 1.089173
C57 C69 1.428603
C57 C59 1.427824
C59 C61 1.427921
C59 H60 1.090553
C61 H62 1.090211
C61 C70 1.428322
C63 H65 1.089311
C63 C64 1.433389
C63 C66 1.423123
C64 P72 1.821411
C66 H67 1.090059
H68 C69 1.088979
C69 C70 1.426335
C70 H71 1.090225
P72 C86 1.834056
P72 C74 1.835146
H73 C75 1.094110
C74 C82 1.399807
C74 C75 1.402093
C75 C76 1.396533
C76 C78 1.398389
C76 H77 1.094064
C78 C80 1.397433
C78 H79 1.094045
C80 H81 1.093986
C80 C82 1.396295
C82 H83 1.089518
H84 C85 1.093151
C85 C92 1.397343
C85 C86 1.400482
C86 C88 1.399588
H87 C88 1.094590
C88 C89 1.395201
C89 C91 1.397897
C89 H90 1.093859
C91 H94 1.094025
C91 C92 1.398178
C92 H93 1.093962
C96 C99 1.528814
C96 H98 1.106570
C96 H97 1.104567
C99 C102 1.529397
C99 H100 1.105783
C99 H101 1.104368
C102 H104 1.105093
C102 C105 1.527874
C102 H103 1.104863
C105 H107 1.103021
C105 H108 1.102967
C105 H106 1.101873

Solvation input

CPCM Dielectric -0.04073995Eh

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
N 1.8600
Fe 2.4000
P 2.1600

Total SCF energy

Value Units
Total Energy -3628.33656795 Eh
Nuclear Repulsion 8884.06445916 Eh
Electronic Energy -12512.40102711 Eh
One Electron Energy -22710.14933659 Eh
Two Electron Energy 10197.74830948 Eh
Potential Energy -7175.23478742 Eh
Kinetic Energy 3546.89821946 Eh
Virial Ratio 2.02296044
Dispersion correction -0.352394722 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 110.40093 -113.85979 -3.45886
y -31.54494 30.81231 -0.73263
z 118.34912 -116.34810 2.00102
μ [Debye] 10.32625

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.33656795 Eh
Final Single Point Energy -3628.68896268
CPCM Dielectric -0.04073995 Eh
Nuclear Repulsion 8884.06445916 Eh
Dispersion correction -0.352394722 Eh

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