GENERAL INFO

Title: /R_Bu/transP-H_Re_S/CC_TS_wB97X-D3BJ CC_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328147
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 N43 2.157193
Ir1 P71 2.155260
Ir1 C2 2.126920
C2 C4 1.518408
C2 C14 1.451168
C2 C3 1.529798
C3 C5 1.537230
C3 H42 1.136653
C3 H94 1.102864
C4 H12 1.099354
C4 H13 1.104828
C4 C7 1.544507
C5 C6 1.531898
C5 H95 1.104752
C5 C96 1.538131
C6 H9 1.102356
C6 H8 1.103546
C6 C7 1.532515
C7 H10 1.102743
C7 H11 1.097383
C14 C16 1.518661
C14 O15 1.259740
C16 C17 1.411099
C16 C21 1.403204
C17 C22 1.517474
C17 C18 1.407178
C18 C19 1.409486
C18 C23 1.515289
C19 C20 1.406767
C19 C24 1.515123
C20 C25 1.515477
C20 C21 1.409593
C21 C26 1.506776
C22 H29 1.102465
C22 H27 1.095599
C22 H28 1.101242
C23 H39 1.096731
C23 H41 1.099781
C23 H40 1.104207
C24 H38 1.104496
C24 H37 1.097934
C24 H36 1.098631
C25 H33 1.104297
C25 H35 1.099568
C25 H34 1.097076
C26 H32 1.103031
C26 H31 1.097633
C26 H30 1.100690
N43 H45 1.020968
N43 H44 1.022300
N43 C46 1.482704
C46 H47 1.103405
C46 C52 1.506330
C46 C48 1.526145
C48 H49 1.102140
C48 H51 1.100330
C48 H50 1.098744
C52 C63 1.437158
C52 C53 1.427693
C52 Fe55 2.037844
C53 C65 1.426707
C53 H54 1.090525
C53 Fe55 2.035972
Fe55 C60 2.042411
Fe55 C56 2.054291
Fe55 C58 2.048997
Fe55 C69 2.047294
Fe55 C68 2.052658
Fe55 C62 2.037745
Fe55 C63 2.058659
Fe55 C65 2.043596
C56 H57 1.088951
C56 C58 1.427331
C56 C68 1.428740
C58 C60 1.427717
C58 H59 1.090489
C60 C69 1.428431
C60 H61 1.090238
C62 C63 1.433967
C62 C65 1.423582
C62 H64 1.089397
C63 P71 1.827168
C65 H66 1.090039
H67 C68 1.088447
C68 C69 1.425812
C69 H70 1.090256
P71 C73 1.836750
P71 C85 1.849439
H72 C74 1.092690
C73 C74 1.400188
C73 C81 1.402652
C74 C75 1.397793
C75 C77 1.396764
C75 H76 1.094040
C77 C79 1.398768
C77 H78 1.093959
C79 C81 1.395021
C79 H80 1.093998
C81 H82 1.094008
H83 C84 1.093201
C84 C91 1.397390
C84 C85 1.401570
C85 C87 1.398981
H86 C87 1.094053
C87 C88 1.395804
C88 H89 1.094032
C88 C90 1.397553
C90 C91 1.398203
C90 H93 1.094054
C91 H92 1.094087
C96 H97 1.103583
C96 H98 1.105102
C96 C99 1.528719
C99 H101 1.104443
C99 C102 1.529305
C99 H100 1.105773
C102 C105 1.527947
C102 H103 1.105111
C102 H104 1.104987
C105 H108 1.103026
C105 H106 1.101895
C105 H107 1.103023

Solvation input

CPCM Dielectric -0.03802902Eh

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 -3628.32452073 Eh
Nuclear Repulsion 8809.69979776 Eh
Electronic Energy -12438.02431849 Eh
One Electron Energy -22561.65792645 Eh
Two Electron Energy 10123.63360796 Eh
Potential Energy -7175.20860212 Eh
Kinetic Energy 3546.88408138 Eh
Virial Ratio 2.02296112
Dispersion correction -0.351783189 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 107.85506 -110.74548 -2.89041
y -87.62511 87.11096 -0.51415
z 82.96625 -81.77652 1.18973
μ [Debye] 8.05164

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.32452073 Eh
Final Single Point Energy -3628.67630392
CPCM Dielectric -0.03802902 Eh
Nuclear Repulsion 8809.69979776 Eh
Dispersion correction -0.351783189 Eh

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