GENERAL INFO

Title: /R_Bu/transP-H_Re_S/Reac_wB97X-D3BJ Reac_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328145
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 P71 2.373316
Ir1 C3 2.083878
Ir1 N43 2.153205
Ir1 H42 1.607128
Ir1 C2 2.177738
C2 C14 1.507868
C2 C4 1.537853
C2 C3 1.447116
C3 C5 1.529013
C3 H94 1.093641
C4 H13 1.097692
C4 H12 1.094008
C4 C7 1.531817
C5 C6 1.531790
C5 H95 1.102756
C5 C96 1.542005
C6 H9 1.103235
C6 H8 1.103378
C6 C7 1.525707
C7 H11 1.103403
C7 H10 1.101249
C14 C16 1.522558
C14 O15 1.226418
C16 C21 1.406315
C16 C17 1.409366
C17 C18 1.405700
C17 C22 1.513530
C18 C19 1.410968
C18 C23 1.515070
C19 C24 1.515230
C19 C20 1.406254
C20 C25 1.513889
C20 C21 1.410857
C21 C26 1.510482
C22 H28 1.099867
C22 H27 1.095880
C22 H29 1.102209
C23 H41 1.100018
C23 H40 1.104002
C23 H39 1.096458
C24 H38 1.104146
C24 H37 1.097883
C24 H36 1.098251
C25 H34 1.100630
C25 H35 1.095961
C25 H33 1.104121
C26 H32 1.103092
C26 H31 1.091107
C26 H30 1.099673
N43 H45 1.021793
N43 H44 1.017658
N43 C46 1.483270
C46 H47 1.103062
C46 C52 1.502003
C46 C48 1.525474
C48 H49 1.101082
C48 H50 1.099812
C48 H51 1.100653
C52 C53 1.426036
C52 C63 1.435605
C52 Fe55 2.037181
C53 C65 1.426649
C53 H54 1.090373
C53 Fe55 2.040806
Fe55 C60 2.042872
Fe55 C69 2.047218
Fe55 C68 2.053699
Fe55 C58 2.049761
Fe55 C56 2.056290
Fe55 C62 2.039767
Fe55 C65 2.047659
Fe55 C63 2.048595
C56 C58 1.427862
C56 H57 1.089718
C56 C68 1.428134
C58 H59 1.090527
C58 C60 1.427732
C60 H61 1.090181
C60 C69 1.428348
C62 H64 1.089003
C62 C63 1.434506
C62 C65 1.422353
C63 P71 1.821749
C65 H66 1.089962
H67 C68 1.088412
C68 C69 1.425765
C69 H70 1.090209
P71 C85 1.832991
P71 C73 1.832404
H72 C74 1.093732
C73 C74 1.402257
C73 C81 1.398996
C74 C75 1.396082
C75 C77 1.398405
C75 H76 1.093916
C77 H78 1.093931
C77 C79 1.397023
C79 H80 1.094184
C79 C81 1.395683
C81 H82 1.088585
H83 C84 1.092777
C84 C85 1.401643
C84 C91 1.395870
C85 C87 1.399055
H86 C87 1.095411
C87 C88 1.396533
C88 H89 1.093766
C88 C90 1.396723
C90 C91 1.399044
C90 H93 1.093969
C91 H92 1.093842
C96 C99 1.529197
C96 H97 1.103360
C96 H98 1.105209
C99 C102 1.529405
C99 H101 1.104058
C99 H100 1.105798
C102 H104 1.105054
C102 H103 1.105010
C102 C105 1.528004
C105 H106 1.101940
C105 H108 1.103015
C105 H107 1.103036

Solvation input

CPCM Dielectric -0.03838669Eh

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 -3625.85890184 Eh
Nuclear Repulsion 8854.78114308 Eh
Electronic Energy -12480.64004492 Eh
One Electron Energy -22646.31960074 Eh
Two Electron Energy 10165.67955582 Eh
Potential Energy -7154.76225526 Eh
Kinetic Energy 3528.90335342 Eh
Virial Ratio 2.02747470
Dispersion correction -0.352913866 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 185.52628 -187.83265 -2.30637
y -16.67556 15.84158 -0.83398
z 153.78940 -150.45951 3.32989
μ [Debye] 10.51181

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.85890184 Eh
Final Single Point Energy -3626.21195949
CPCM Dielectric -0.03838669 Eh
Nuclear Repulsion 8854.78114308 Eh
Zero point vibrational energy 0.93054352 Eh
Dispersion correction -0.352913866 Eh
Total enthalpy -3625.22922667 Eh
Final Gibbs free energy -3625.35647888 Eh

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