GENERAL INFO

Title: /R_Me/transP-H_Re_R/Prod_wB97X-D3BJ Prod_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328207
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
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 P72 2.210948
Ir1 N44 2.149106
Ir1 O16 2.111869
Ir1 C15 2.128277
Ir1 C2 2.155043
C2 C15 1.439341
C2 C4 1.518797
C2 C3 1.525318
C3 C5 1.540623
C3 H43 1.103777
C3 H95 1.100336
C4 C8 1.532728
C4 H14 1.098935
C4 H13 1.098877
C5 H7 1.104136
C5 C6 1.532257
C5 C96 1.528594
C6 H10 1.107280
C6 C8 1.529321
C6 H9 1.104139
C8 H11 1.104823
C8 H12 1.103614
C15 C17 1.515064
C15 O16 1.319613
C17 C22 1.406905
C17 C18 1.412660
C18 C19 1.408191
C18 C23 1.515389
C19 C20 1.408977
C19 C24 1.515190
C20 C25 1.516744
C20 C21 1.407378
C21 C26 1.515986
C21 C22 1.410707
C22 C27 1.507545
C23 H30 1.101393
C23 H28 1.094398
C23 H29 1.102746
C24 H41 1.096501
C24 H40 1.099845
C24 H42 1.104080
C25 H38 1.097698
C25 H39 1.098130
C25 H37 1.104212
C26 H36 1.098123
C26 H34 1.097895
C26 H35 1.104566
C27 H31 1.103240
C27 H33 1.101775
C27 H32 1.100729
N44 H45 1.021748
N44 C47 1.481450
N44 H46 1.020555
C47 H48 1.103223
C47 C53 1.504601
C47 C49 1.527475
C49 H52 1.100394
C49 H50 1.101732
C49 H51 1.100929
C53 C64 1.438386
C53 Fe56 2.034098
C53 C54 1.427400
C54 Fe56 2.042161
C54 H55 1.090401
C54 C66 1.425755
Fe56 C64 2.039923
Fe56 C69 2.048263
Fe56 C66 2.049659
Fe56 C70 2.046016
Fe56 C61 2.044672
Fe56 C57 2.050993
Fe56 C59 2.049497
Fe56 C63 2.038617
C57 C69 1.428479
C57 C59 1.428346
C57 H58 1.089281
C59 H60 1.090707
C59 C61 1.427867
C61 C70 1.428142
C61 H62 1.090157
C63 C64 1.433933
C63 H65 1.088652
C63 C66 1.422557
C64 P72 1.824298
C66 H67 1.090019
H68 C69 1.089146
C69 C70 1.426765
C70 H71 1.090212
P72 C74 1.840162
P72 C86 1.839090
H73 C75 1.093928
C74 C75 1.403097
C74 C82 1.400203
C75 C76 1.395438
C76 C78 1.398554
C76 H77 1.093974
C78 H79 1.093952
C78 C80 1.396251
C80 H81 1.093923
C80 C82 1.398167
C82 H83 1.092947
H84 C85 1.092567
C85 C92 1.395864
C85 C86 1.403556
C86 C88 1.399062
H87 C88 1.090783
C88 C89 1.397165
C89 H90 1.093926
C89 C91 1.396177
C91 H94 1.094003
C91 C92 1.398843
C92 H93 1.093911
C96 H99 1.104046
C96 H97 1.102627
C96 H98 1.102700

Solvation input

CPCM Dielectric -0.03913916Eh

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 -3507.93813747 Eh
Nuclear Repulsion 8190.75332801 Eh
Electronic Energy -11698.69146549 Eh
One Electron Energy -21163.13694201 Eh
Two Electron Energy 9464.44547652 Eh
Potential Energy -6920.56847266 Eh
Kinetic Energy 3412.63033519 Eh
Virial Ratio 2.02792796
Dispersion correction -0.328870183 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 57.26814 -59.67639 -2.40825
y -53.55220 54.67705 1.12485
z 113.16013 -111.44380 1.71633
μ [Debye] 8.04218

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.93813747 Eh
Final Single Point Energy -3508.31226235
CPCM Dielectric -0.03913916 Eh
Nuclear Repulsion 8190.75332801 Eh
Zero point vibrational energy 0.84675952 Eh
Dispersion correction -0.328870183 Eh
Total enthalpy -3507.41745929 Eh
Final Gibbs free energy -3507.53678309 Eh

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