GENERAL INFO

Title: /R_Me/transP-H_Re_R/HAT_TS_wB97X-D3BJ HAT_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328214
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 H43 1.620846
Ir1 P72 2.309192
Ir1 N44 2.168187
Ir1 C3 2.141011
Ir1 C2 2.152546
C2 C15 1.494458
C2 C4 1.539769
C2 C3 1.467205
C3 C5 1.528722
C3 H95 1.096321
C4 H14 1.097828
C4 C8 1.532206
C4 H13 1.096980
C5 C6 1.526762
C5 C96 1.527462
C5 H7 1.107929
C6 H10 1.103987
C6 H9 1.103709
C6 C8 1.525885
C8 H12 1.103427
C8 H11 1.103291
C15 C17 1.521207
C15 O16 1.229834
C17 C22 1.404538
C17 C18 1.408193
C18 C23 1.514774
C18 C19 1.406384
C19 C24 1.515069
C19 C20 1.411133
C20 C21 1.406681
C20 C25 1.515499
C21 C22 1.409947
C21 C26 1.514167
C22 C27 1.510342
C23 H29 1.100426
C23 H30 1.102171
C23 H28 1.097145
C24 H40 1.096623
C24 H42 1.099948
C24 H41 1.104097
C25 H37 1.098160
C25 H39 1.104211
C25 H38 1.098108
C26 H34 1.104405
C26 H35 1.100433
C26 H36 1.096232
C27 H31 1.099441
C27 H32 1.092504
C27 H33 1.103401
N44 H46 1.021361
N44 H45 1.018520
N44 C47 1.482522
C47 C53 1.503015
C47 C49 1.525786
C47 H48 1.103475
C49 H52 1.100609
C49 H50 1.101137
C49 H51 1.099907
C53 C64 1.436091
C53 C54 1.426848
C53 Fe56 2.035410
C54 C66 1.426514
C54 H55 1.090407
C54 Fe56 2.041392
Fe56 C64 2.043430
Fe56 C59 2.049415
Fe56 C57 2.053051
Fe56 C61 2.043467
Fe56 C70 2.046056
Fe56 C69 2.050153
Fe56 C66 2.048356
Fe56 C63 2.039031
C57 C59 1.427911
C57 C69 1.428436
C57 H58 1.089334
C59 C61 1.427889
C59 H60 1.090592
C61 C70 1.428256
C61 H62 1.090190
C63 C64 1.434087
C63 C66 1.422706
C63 H65 1.089015
C64 P72 1.817904
C66 H67 1.090018
H68 C69 1.089067
C69 C70 1.426453
C70 H71 1.090215
P72 C86 1.832278
P72 C74 1.832563
H73 C75 1.093926
C74 C75 1.401826
C74 C82 1.399526
C75 C76 1.396673
C76 C78 1.398241
C76 H77 1.093993
C78 C80 1.397437
C78 H79 1.093979
C80 C82 1.395655
C80 H81 1.094250
C82 H83 1.089152
H84 C85 1.093135
C85 C92 1.396512
C85 C86 1.401134
C86 C88 1.399203
H87 C88 1.094996
C88 C89 1.395899
C89 H90 1.093790
C89 C91 1.397241
C91 C92 1.398734
C91 H94 1.094003
C92 H93 1.093909
C96 H97 1.102646
C96 H99 1.102303
C96 H98 1.102171

Solvation input

CPCM Dielectric -0.03873042Eh

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 -3510.27924494 Eh
Nuclear Repulsion 8181.50888863 Eh
Electronic Energy -11691.78813356 Eh
One Electron Energy -21149.21375856 Eh
Two Electron Energy 9457.42562499 Eh
Potential Energy -6939.77195690 Eh
Kinetic Energy 3429.49271196 Eh
Virial Ratio 2.02355641
Dispersion correction -0.335846322 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 152.11267 -154.97771 -2.86505
y -34.21530 33.21022 -1.00507
z 209.24578 -206.66017 2.58561
μ [Debye] 10.13666

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.27924494 Eh
Final Single Point Energy -3510.61509126
CPCM Dielectric -0.03873042 Eh
Nuclear Repulsion 8181.50888863 Eh
Dispersion correction -0.335846322 Eh

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