GENERAL INFO

Title: /R_Me/transP-H_Si_R/Prod_wB97X-D3BJ Prod_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328187
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 N44 2.152899
Ir1 O15 2.127445
Ir1 C3 2.133400
Ir1 C14 2.080022
Ir1 P42 2.208643
C2 H94 1.105071
C2 C4 1.535744
C2 H43 1.103036
C2 C3 1.537945
C3 C14 1.445373
C3 C5 1.517512
C4 H95 1.104004
C4 C96 1.527776
C4 C9 1.532851
C5 C6 1.538143
C5 H7 1.099245
C5 H8 1.101636
C6 H10 1.101483
C6 H11 1.102902
C6 C9 1.547074
C9 H13 1.102948
C9 H12 1.103787
C14 C16 1.515546
C14 O15 1.325715
C16 C17 1.406898
C16 C21 1.412896
C17 C22 1.507217
C17 C18 1.412803
C18 C19 1.407451
C18 C23 1.515072
C19 C24 1.517322
C19 C20 1.410239
C20 C25 1.515395
C20 C21 1.407746
C21 C26 1.514469
C22 H29 1.103062
C22 H27 1.099162
C22 H28 1.100237
C23 H39 1.101036
C23 H40 1.103445
C23 H41 1.095732
C24 H38 1.104023
C24 H37 1.097388
C24 H36 1.097948
C25 H34 1.099636
C25 H35 1.096496
C25 H33 1.104167
C26 H31 1.093812
C26 H32 1.102729
C26 H30 1.101302
P42 C85 1.835862
P42 C64 1.815180
P42 C73 1.840801
N44 H46 1.021540
N44 H45 1.021999
N44 C47 1.479687
C47 H48 1.103520
C47 C53 1.505299
C47 C49 1.525091
C49 H52 1.100107
C49 H51 1.098494
C49 H50 1.101926
C53 Fe56 2.032375
C53 C64 1.439374
C53 C54 1.427794
C54 Fe56 2.047152
C54 H55 1.090419
C54 C66 1.425297
Fe56 C64 2.028763
Fe56 C66 2.051195
Fe56 C63 2.035776
Fe56 C61 2.047060
Fe56 C70 2.046077
Fe56 C69 2.044006
Fe56 C57 2.046378
Fe56 C59 2.049548
C57 C59 1.429331
C57 H58 1.090563
C57 C69 1.429010
C59 C61 1.428038
C59 H60 1.091004
C61 C70 1.427517
C61 H62 1.090120
C63 C64 1.434034
C63 C66 1.423020
C63 H65 1.088390
C66 H67 1.090008
H68 C69 1.089197
C69 C70 1.427195
C70 H71 1.090163
H72 C74 1.092688
C73 C81 1.402007
C73 C74 1.400647
C74 C75 1.397477
C75 H76 1.094025
C75 C77 1.396588
C77 C79 1.398239
C77 H78 1.093970
C79 C81 1.395630
C79 H80 1.094005
C81 H82 1.091506
H83 C84 1.093481
C84 C85 1.402422
C84 C91 1.396224
C85 C87 1.398136
H86 C87 1.090812
C87 C88 1.396819
C88 H89 1.094028
C88 C90 1.396739
C90 C91 1.399027
C90 H93 1.094047
C91 H92 1.093957
C96 H99 1.103768
C96 H98 1.102535
C96 H97 1.102747

Solvation input

CPCM Dielectric -0.03255768Eh

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 -3507.95853214 Eh
Nuclear Repulsion 8155.74274936 Eh
Electronic Energy -11663.70128150 Eh
One Electron Energy -21093.13765724 Eh
Two Electron Energy 9429.43637575 Eh
Potential Energy -6920.20913148 Eh
Kinetic Energy 3412.25059934 Eh
Virial Ratio 2.02804833
Dispersion correction -0.333361001 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -88.92605 86.11957 -2.80648
y -36.58510 37.36378 0.77869
z -130.82220 132.40551 1.58331
μ [Debye] 8.42619

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.95853214 Eh
Final Single Point Energy -3508.31271196
CPCM Dielectric -0.03255768 Eh
Nuclear Repulsion 8155.74274936 Eh
Zero point vibrational energy 0.84718948 Eh
Dispersion correction -0.333361001 Eh
Total enthalpy -3507.41765577 Eh
Final Gibbs free energy -3507.53614591 Eh

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