GENERAL INFO

Title: /R_Bu/transP-H_Si_S/Reac_wB97X-D3BJ Reac_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328113
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization Minimum
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 H44 1.617329
Ir1 C3 2.165187
Ir1 C2 2.110288
Ir1 P43 2.376351
Ir1 N45 2.158664
C2 H95 1.091111
C2 C3 1.433417
C2 C4 1.526840
C3 C5 1.530761
C3 C15 1.499973
C4 C96 1.533962
C4 C9 1.536236
C4 H14 1.108060
C5 H7 1.096457
C5 C6 1.530220
C5 H8 1.095664
C6 H10 1.104347
C6 C9 1.527148
C6 H11 1.103395
C9 H12 1.102149
C9 H13 1.100516
C15 O16 1.226835
C15 C17 1.519558
C17 C22 1.402405
C17 C18 1.408434
C18 C23 1.511922
C18 C19 1.404821
C19 C24 1.512426
C19 C20 1.412358
C20 C25 1.513221
C20 C21 1.406239
C21 C26 1.516250
C21 C22 1.411061
C22 C27 1.516179
C23 H30 1.102688
C23 H29 1.095620
C23 H28 1.101136
C24 H40 1.095302
C24 H42 1.103294
C24 H41 1.100310
C25 H39 1.101912
C25 H38 1.095662
C25 H37 1.103066
C26 H35 1.096128
C26 H36 1.102849
C26 H34 1.101173
C27 H32 1.097682
C27 H33 1.101326
C27 H31 1.101621
P43 C86 1.837782
P43 C65 1.822062
P43 C74 1.843909
N45 C48 1.480795
N45 H47 1.021285
N45 H46 1.018164
C48 C50 1.524496
C48 C54 1.501105
C48 H49 1.102942
C50 H52 1.097961
C50 H51 1.101084
C50 H53 1.100321
C54 C65 1.436830
C54 Fe57 2.035851
C54 C55 1.426580
C55 H56 1.090356
C55 C67 1.425645
C55 Fe57 2.042836
Fe57 C65 2.041804
Fe57 C67 2.048895
Fe57 C62 2.044072
Fe57 C64 2.036343
Fe57 C71 2.044727
Fe57 C60 2.051458
Fe57 C70 2.048606
Fe57 C58 2.053772
C58 C70 1.428781
C58 C60 1.428055
C58 H59 1.089431
C60 H61 1.090685
C60 C62 1.427770
C62 H63 1.090155
C62 C71 1.428120
C64 C65 1.435108
C64 H66 1.088596
C64 C67 1.421698
C67 H68 1.089956
H69 C70 1.088959
C70 C71 1.426462
C71 H72 1.090225
H73 C75 1.092982
C74 C82 1.401997
C74 C75 1.402632
C75 C76 1.394601
C76 H77 1.093489
C76 C78 1.396033
C78 H79 1.094013
C78 C80 1.395572
C80 C82 1.396607
C80 H81 1.093972
C82 H83 1.090536
H84 C85 1.092531
C85 C86 1.401892
C85 C92 1.396598
C86 C88 1.398939
H87 C88 1.092919
C88 C89 1.396008
C89 H90 1.093942
C89 C91 1.396782
C91 H94 1.093941
C91 C92 1.398681
C92 H93 1.093850
C96 H97 1.104355
C96 C99 1.527900
C96 H98 1.104037
C99 C102 1.529668
C99 H100 1.104245
C99 H101 1.106287
C102 C105 1.527943
C102 H104 1.104948
C102 H103 1.105233
C105 H106 1.101945
C105 H108 1.103034
C105 H107 1.103036

Solvation input

CPCM Dielectric -0.03510438Eh

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 -3625.86041268 Eh
Nuclear Repulsion 8937.70014086 Eh
Electronic Energy -12563.56055354 Eh
One Electron Energy -22811.64115218 Eh
Two Electron Energy 10248.08059865 Eh
Potential Energy -7154.76743654 Eh
Kinetic Energy 3528.90702386 Eh
Virial Ratio 2.02747406
Dispersion correction -0.356363467 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -158.91803 154.52296 -4.39507
y -4.61126 5.39967 0.78841
z -158.18451 159.41817 1.23366
μ [Debye] 11.77491

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.86041268 Eh
Final Single Point Energy -3626.21951631
CPCM Dielectric -0.03510438 Eh
Nuclear Repulsion 8937.70014086 Eh
Zero point vibrational energy 0.93106209 Eh
Dispersion correction -0.356363467 Eh
Total enthalpy -3625.23653872 Eh
Final Gibbs free energy -3625.36302824 Eh

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