GENERAL INFO

Title: /R_Me/transP-H_Si_R/Reac_wB97X-D3BJ Reac_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328191
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 C2 2.105501
Ir1 H43 1.622752
Ir1 C3 2.166334
Ir1 P42 2.365706
Ir1 N44 2.158406
C2 H94 1.091439
C2 C4 1.527719
C2 C3 1.432986
C3 C14 1.503678
C3 C5 1.530511
C4 C9 1.539918
C4 H95 1.102883
C4 C96 1.536725
C5 H7 1.096196
C5 C6 1.530453
C5 H8 1.095797
C6 C9 1.527309
C6 H10 1.103363
C6 H11 1.103182
C9 H13 1.099755
C9 H12 1.103052
C14 O15 1.226247
C14 C16 1.518974
C16 C17 1.409190
C16 C21 1.402250
C17 C22 1.512081
C17 C18 1.404429
C18 C23 1.512560
C18 C19 1.412697
C19 C24 1.513114
C19 C20 1.405898
C20 C21 1.411253
C20 C25 1.516276
C21 C26 1.516082
C22 H27 1.099913
C22 H29 1.102428
C22 H28 1.095292
C23 H39 1.095220
C23 H41 1.103336
C23 H40 1.100205
C24 H36 1.103020
C24 H37 1.095647
C24 H38 1.101928
C25 H35 1.102911
C25 H33 1.101049
C25 H34 1.096139
C26 H32 1.101300
C26 H31 1.097658
C26 H30 1.101507
P42 C85 1.839010
P42 C64 1.821212
P42 C73 1.845710
N44 C47 1.481143
N44 H46 1.021562
N44 H45 1.018028
C47 C49 1.524141
C47 H48 1.102963
C47 C53 1.500642
C49 H50 1.101178
C49 H51 1.097608
C49 H52 1.100345
C53 C64 1.435888
C53 C54 1.426457
C53 Fe56 2.036916
C54 C66 1.425868
C54 H55 1.090339
C54 Fe56 2.043427
Fe56 C64 2.042137
Fe56 C66 2.048139
Fe56 C63 2.035328
Fe56 C59 2.051327
Fe56 C70 2.045507
Fe56 C61 2.044378
Fe56 C69 2.048667
Fe56 C57 2.053436
C57 C59 1.428076
C57 H58 1.089490
C57 C69 1.428584
C59 H60 1.090703
C59 C61 1.427758
C61 C70 1.428008
C61 H62 1.090169
C63 C64 1.435153
C63 H65 1.088645
C63 C66 1.421853
C66 H67 1.089970
H68 C69 1.088998
C69 C70 1.426457
C70 H71 1.090220
H72 C74 1.092729
C73 C81 1.402091
C73 C74 1.402393
C74 C75 1.394822
C75 H76 1.093541
C75 C77 1.395742
C77 H78 1.094010
C77 C79 1.395420
C79 C81 1.396094
C79 H80 1.093947
C81 H82 1.090047
H83 C84 1.092493
C84 C91 1.396532
C84 C85 1.401792
C85 C87 1.399769
H86 C87 1.094743
C87 C88 1.396161
C88 H89 1.093867
C88 C90 1.396999
C90 C91 1.398415
C90 H93 1.093971
C91 H92 1.093884
C96 H99 1.103267
C96 H98 1.102183
C96 H97 1.102051

Solvation input

CPCM Dielectric -0.03525762Eh

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 -3507.94399513 Eh
Nuclear Repulsion 8220.39257291 Eh
Electronic Energy -11728.33656804 Eh
One Electron Energy -21221.58156834 Eh
Two Electron Energy 9493.24500030 Eh
Potential Energy -6920.58217142 Eh
Kinetic Energy 3412.63817628 Eh
Virial Ratio 2.02792731
Dispersion correction -0.339093177 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -152.36817 147.97721 -4.39096
y 54.24823 -53.71858 0.52965
z -224.48565 225.08619 0.60054
μ [Debye] 11.34500

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.94399513 Eh
Final Single Point Energy -3508.28507991
CPCM Dielectric -0.03525762 Eh
Nuclear Repulsion 8220.39257291 Eh
Zero point vibrational energy 0.84555233 Eh
Dispersion correction -0.339093177 Eh
Total enthalpy -3507.39196584 Eh
Final Gibbs free energy -3507.50937136 Eh

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