GENERAL INFO

Title: /R_Me/transP-H_Si_R/Int_wB97X-D3BJ Int_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328188
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 C2 2.355133
Ir1 H43 1.885925
Ir1 C3 2.106967
Ir1 P42 2.182103
Ir1 N44 2.172282
C2 H43 1.182620
C2 C4 1.527099
C2 H94 1.102009
C2 C3 1.512455
C3 C14 1.480278
C3 C5 1.530609
C4 C9 1.532288
C4 H95 1.103223
C4 C96 1.526679
C5 H8 1.096389
C5 H7 1.099361
C5 C6 1.548577
C6 C9 1.541948
C6 H11 1.103111
C6 H10 1.099142
C9 H13 1.102712
C9 H12 1.105380
C14 O15 1.238666
C14 C16 1.522322
C16 C17 1.413434
C16 C21 1.403355
C17 C22 1.511075
C17 C18 1.404047
C18 C23 1.513283
C18 C19 1.411800
C19 C24 1.512982
C19 C20 1.404373
C20 C21 1.412118
C20 C25 1.516708
C21 C26 1.514540
C22 H29 1.102581
C22 H28 1.096526
C22 H27 1.101915
C23 H39 1.095242
C23 H41 1.103295
C23 H40 1.100104
C24 H36 1.102869
C24 H37 1.095729
C24 H38 1.102098
C25 H35 1.103351
C25 H33 1.100721
C25 H34 1.096315
C26 H31 1.096946
C26 H32 1.101581
C26 H30 1.100862
P42 C85 1.846101
P42 C73 1.838753
P42 C64 1.819281
N44 C47 1.480845
N44 H46 1.020796
N44 H45 1.021295
C47 C53 1.504965
C47 H48 1.103942
C47 C49 1.524815
C49 H52 1.100399
C49 H50 1.101896
C49 H51 1.097602
C53 Fe56 2.034252
C53 C54 1.427785
C53 C64 1.438236
C54 Fe56 2.041635
C54 H55 1.090446
C54 C66 1.425893
Fe56 C63 2.037421
Fe56 C66 2.048065
Fe56 C64 2.043798
Fe56 C69 2.048940
Fe56 C59 2.049149
Fe56 C57 2.050727
Fe56 C61 2.044471
Fe56 C70 2.046489
C57 C69 1.428453
C57 C59 1.428352
C57 H58 1.089222
C59 H60 1.090808
C59 C61 1.427983
C61 H62 1.090198
C61 C70 1.428136
C63 C66 1.423001
C63 C64 1.434182
C63 H65 1.088694
C66 H67 1.090050
H68 C69 1.089128
C69 C70 1.426653
C70 H71 1.090239
H72 C74 1.093195
C73 C81 1.402271
C73 C74 1.399049
C74 C75 1.398041
C75 C77 1.395632
C75 H76 1.094104
C77 C79 1.397365
C77 H78 1.094082
C79 C81 1.393633
C79 H80 1.093673
C81 H82 1.092768
H83 C84 1.093099
C84 C91 1.396629
C84 C85 1.402080
C85 C87 1.399706
H86 C87 1.094756
C87 C88 1.396907
C88 H89 1.094021
C88 C90 1.397062
C90 H93 1.094105
C90 C91 1.398644
C91 H92 1.094023
C96 H97 1.102804
C96 H99 1.103361
C96 H98 1.101975

Solvation input

CPCM Dielectric -0.03652855Eh

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 -3510.28289627 Eh
Nuclear Repulsion 8225.26075041 Eh
Electronic Energy -11735.54364668 Eh
One Electron Energy -21236.85198116 Eh
Two Electron Energy 9501.30833448 Eh
Potential Energy -6939.85193044 Eh
Kinetic Energy 3429.56903417 Eh
Virial Ratio 2.02353470
Dispersion correction -0.339108289 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -127.56291 124.45271 -3.11020
y 36.62570 -36.82163 -0.19593
z -181.14088 182.97312 1.83224
μ [Debye] 9.18881

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.28289627 Eh
Final Single Point Energy -3510.62200456
CPCM Dielectric -0.03652855 Eh
Nuclear Repulsion 8225.26075041 Eh
Dispersion correction -0.339108289 Eh

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