GENERAL INFO

Title: /R_Bu/transP-H_Si_R/Prod_wB97X-D3BJ Prod_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328128
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 P42 2.207340
Ir1 N44 2.155277
Ir1 C14 2.077719
Ir1 O15 2.132149
Ir1 C3 2.144344
C2 H43 1.100929
C2 H94 1.100543
C2 C4 1.552994
C2 C3 1.538376
C3 C5 1.520641
C3 C14 1.450164
C4 H95 1.104948
C4 C96 1.538451
C4 C9 1.537280
C5 C6 1.530176
C5 H7 1.099848
C5 H8 1.101009
C6 H10 1.102789
C6 H11 1.103225
C6 C9 1.528835
C9 H12 1.102517
C9 H13 1.104534
C14 O15 1.327329
C14 C16 1.519827
C16 C21 1.414187
C16 C17 1.408637
C17 C22 1.507581
C17 C18 1.413383
C18 C19 1.405603
C18 C23 1.515070
C19 C24 1.515943
C19 C20 1.410033
C20 C25 1.515939
C20 C21 1.406391
C21 C26 1.513420
C22 H27 1.099365
C22 H29 1.104086
C22 H28 1.098560
C23 H40 1.103358
C23 H41 1.095879
C23 H39 1.101112
C24 H38 1.104277
C24 H37 1.098256
C24 H36 1.097742
C25 H34 1.096175
C25 H35 1.100243
C25 H33 1.104100
C26 H31 1.093967
C26 H32 1.102559
C26 H30 1.100030
P42 C85 1.837500
P42 C73 1.841964
P42 C64 1.813507
N44 C47 1.480628
N44 H46 1.021449
N44 H45 1.021966
C47 C49 1.524827
C47 H48 1.103457
C47 C53 1.505124
C49 H52 1.100068
C49 H50 1.101942
C49 H51 1.097991
C53 C54 1.427930
C53 C64 1.438731
C53 Fe56 2.030606
C54 H55 1.090434
C54 C66 1.425620
C54 Fe56 2.046362
Fe56 C69 2.044719
Fe56 C61 2.047149
Fe56 C70 2.046355
Fe56 C57 2.046488
Fe56 C59 2.049388
Fe56 C66 2.051284
Fe56 C63 2.038090
Fe56 C64 2.031493
C57 C69 1.428877
C57 C59 1.429403
C57 H58 1.090956
C59 H60 1.091002
C59 C61 1.428136
C61 H62 1.090106
C61 C70 1.427264
C63 C66 1.423441
C63 C64 1.433599
C63 H65 1.088738
C66 H67 1.090014
H68 C69 1.088834
C69 C70 1.427160
C70 H71 1.090153
H72 C74 1.092559
C73 C81 1.402947
C73 C74 1.399551
C74 C75 1.399029
C75 C77 1.395695
C75 H76 1.094027
C77 C79 1.399143
C77 H78 1.093970
C79 C81 1.394109
C79 H80 1.093998
C81 H82 1.090956
H83 C84 1.093509
C84 C91 1.396658
C84 C85 1.402268
C85 C87 1.398392
H86 C87 1.090331
C87 C88 1.396379
C88 C90 1.397077
C88 H89 1.093943
C90 C91 1.398241
C90 H93 1.094033
C91 H92 1.093947
C96 C99 1.529795
C96 H97 1.104334
C96 H98 1.099838
C99 C102 1.529459
C99 H100 1.105887
C99 H101 1.104697
C102 C105 1.528008
C102 H103 1.104989
C102 H104 1.105022
C105 H107 1.103034
C105 H106 1.101943
C105 H108 1.103063

Solvation input

CPCM Dielectric -0.03431940Eh

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 -3628.35749545 Eh
Nuclear Repulsion 8847.88686154 Eh
Electronic Energy -12476.24435698 Eh
One Electron Energy -22638.17935974 Eh
Two Electron Energy 10161.93500275 Eh
Potential Energy -7175.21014290 Eh
Kinetic Energy 3546.85264745 Eh
Virial Ratio 2.02297949
Dispersion correction -0.350464270 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -15.75824 12.76323 -2.99501
y -111.95365 112.79808 0.84442
z -143.44492 144.67352 1.22860
μ [Debye] 8.50368

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.35749545 Eh
Final Single Point Energy -3628.70795972
CPCM Dielectric -0.0343194 Eh
Nuclear Repulsion 8847.88686154 Eh
Dispersion correction -0.350464270 Eh

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