GENERAL INFO

Title: /R_Bu/transP-H_Si_S/HAT_TS_wB97X-D3BJ HAT_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328118
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 2.173738
Ir1 P43 2.294723
Ir1 C3 2.128779
Ir1 H44 1.640295
Ir1 C2 2.174331
C2 C3 1.463893
C2 H95 1.094896
C2 C4 1.532498
C3 C5 1.532851
C3 C15 1.492237
C4 C9 1.532487
C4 H14 1.107462
C4 C96 1.532939
C5 C6 1.528240
C5 H7 1.096924
C5 H8 1.097368
C6 C9 1.527441
C6 H10 1.105298
C6 H11 1.103352
C9 H12 1.101725
C9 H13 1.102684
C15 O16 1.231585
C15 C17 1.518004
C17 C18 1.410914
C17 C22 1.402666
C18 C23 1.512818
C18 C19 1.403618
C19 C24 1.512809
C19 C20 1.412562
C20 C25 1.513125
C20 C21 1.405628
C21 C22 1.411749
C21 C26 1.516465
C22 C27 1.517233
C23 H29 1.095697
C23 H28 1.100415
C23 H30 1.102414
C24 H40 1.095298
C24 H42 1.103362
C24 H41 1.099902
C25 H39 1.102062
C25 H38 1.095688
C25 H37 1.102976
C26 H36 1.102960
C26 H35 1.096174
C26 H34 1.101148
C27 H31 1.101517
C27 H33 1.101583
C27 H32 1.097747
P43 C86 1.843042
P43 C74 1.842298
P43 C65 1.816799
N45 H47 1.020561
N45 C48 1.481296
N45 H46 1.018848
C48 C54 1.503330
C48 H49 1.103559
C48 C50 1.525122
C50 H53 1.100449
C50 H51 1.101545
C50 H52 1.098271
C54 C65 1.436868
C54 C55 1.427153
C54 Fe57 2.035866
C55 H56 1.090414
C55 Fe57 2.042606
C55 C67 1.426200
Fe57 C62 2.044676
Fe57 C64 2.036930
Fe57 C65 2.045139
Fe57 C67 2.047984
Fe57 C60 2.051115
Fe57 C71 2.046556
Fe57 C70 2.049077
Fe57 C58 2.052742
C58 C60 1.428151
C58 C70 1.428382
C58 H59 1.089398
C60 C62 1.427808
C60 H61 1.090742
C62 H63 1.090154
C62 C71 1.428014
C64 C65 1.434251
C64 C67 1.422530
C64 H66 1.088712
C67 H68 1.089987
H69 C70 1.089168
C70 C71 1.426630
C71 H72 1.090183
H73 C75 1.092869
C74 C75 1.399950
C74 C82 1.402595
C75 C76 1.397356
C76 H77 1.094011
C76 C78 1.395497
C78 H79 1.094026
C78 C80 1.396467
C80 C82 1.394083
C80 H81 1.093744
C82 H83 1.091172
H84 C85 1.093050
C85 C92 1.396645
C85 C86 1.401885
C86 C88 1.398984
H87 C88 1.094337
C88 C89 1.396326
C89 C91 1.397067
C89 H90 1.094122
C91 H94 1.094060
C91 C92 1.398904
C92 H93 1.093982
C96 H98 1.105061
C96 C99 1.528176
C96 H97 1.105324
C99 H100 1.103886
C99 C102 1.529717
C99 H101 1.106038
C102 H103 1.105121
C102 H104 1.104914
C102 C105 1.527947
C105 H106 1.101902
C105 H108 1.103004
C105 H107 1.103019

Solvation input

CPCM Dielectric -0.03611265Eh

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 -3628.32103069 Eh
Nuclear Repulsion 8942.34242491 Eh
Electronic Energy -12570.66345560 Eh
One Electron Energy -22826.34290281 Eh
Two Electron Energy 10255.67944721 Eh
Potential Energy -7175.18277493 Eh
Kinetic Energy 3546.86174424 Eh
Virial Ratio 2.02296658
Dispersion correction -0.356227173 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -125.69373 122.31979 -3.37394
y 7.46868 -7.07864 0.39003
z -146.60763 148.21494 1.60731
μ [Debye] 9.55089

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.32103069 Eh
Final Single Point Energy -3628.67725786
CPCM Dielectric -0.03611265 Eh
Nuclear Repulsion 8942.34242491 Eh
Dispersion correction -0.356227173 Eh

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