GENERAL INFO

Title: /R_Bu/transP-H_Re_R/Prod_wB97X-D3BJ Prod_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328156
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Single point
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 O16 2.133507
Ir1 C15 2.107680
Ir1 C2 2.137273
Ir1 N44 2.158082
Ir1 P72 2.206736
C2 C4 1.522825
C2 C3 1.526810
C2 C15 1.448972
C3 C5 1.541661
C3 H95 1.099395
C3 H43 1.104252
C4 H13 1.098834
C4 C8 1.531327
C4 H14 1.099753
C5 H7 1.104306
C5 C96 1.533467
C5 C6 1.532770
C6 H10 1.106199
C6 C8 1.528602
C6 H9 1.104073
C8 H11 1.102249
C8 H12 1.103618
C15 O16 1.316230
C15 C17 1.516759
C17 C18 1.414310
C17 C22 1.406949
C18 C19 1.406071
C18 C23 1.517026
C19 C20 1.410760
C19 C24 1.515175
C20 C21 1.406022
C20 C25 1.515484
C21 C22 1.413169
C21 C26 1.515153
C22 C27 1.511009
C23 H30 1.101852
C23 H29 1.100529
C23 H28 1.094843
C24 H41 1.103509
C24 H40 1.095700
C24 H42 1.101130
C25 H39 1.104260
C25 H37 1.098589
C25 H38 1.097332
C26 H36 1.095900
C26 H35 1.100796
C26 H34 1.103543
C27 H32 1.102836
C27 H31 1.100160
C27 H33 1.103704
N44 H45 1.022091
N44 C47 1.476838
N44 H46 1.020307
C47 C53 1.507150
C47 C49 1.526967
C47 H48 1.103355
C49 H50 1.101805
C49 H52 1.100033
C49 H51 1.100936
C53 C64 1.442167
C53 C54 1.427875
C53 Fe56 2.034561
C54 H55 1.090403
C54 Fe56 2.049701
C54 C66 1.424169
Fe56 C64 2.025855
Fe56 C61 2.047672
Fe56 C63 2.035232
Fe56 C66 2.053592
Fe56 C57 2.046390
Fe56 C69 2.044631
Fe56 C70 2.046151
Fe56 C59 2.050141
C57 C59 1.429247
C57 C69 1.428300
C57 H58 1.089496
C59 C61 1.428132
C59 H60 1.090934
C61 C70 1.427842
C61 H62 1.090122
C63 H65 1.087436
C63 C64 1.434841
C63 C66 1.422339
C64 P72 1.818192
C66 H67 1.089987
H68 C69 1.089562
C69 C70 1.427473
C70 H71 1.090204
P72 C86 1.833661
P72 C74 1.846099
H73 C75 1.092501
C74 C75 1.403729
C74 C82 1.400406
C75 C76 1.394957
C76 C78 1.398677
C76 H77 1.093994
C78 C80 1.395536
C78 H79 1.093928
C80 H81 1.093975
C80 C82 1.398474
C82 H83 1.091798
H84 C85 1.092692
C85 C86 1.402932
C85 C92 1.395609
C86 C88 1.397970
H87 C88 1.090317
C88 C89 1.396934
C89 C91 1.396420
C89 H90 1.094136
C91 H94 1.094053
C91 C92 1.399528
C92 H93 1.093888
C96 H97 1.105591
C96 C99 1.528913
C96 H98 1.106915
C99 C102 1.529502
C99 H101 1.103698
C99 H100 1.106158
C102 H103 1.105003
C102 C105 1.528085
C102 H104 1.105121
C105 H106 1.101948
C105 H107 1.103006
C105 H108 1.103068

Solvation input

CPCM Dielectric -0.03413545Eh

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 -3628.36458074 Eh
Nuclear Repulsion 8876.93665106 Eh
Electronic Energy -12505.30123180 Eh
One Electron Energy -22696.45173347 Eh
Two Electron Energy 10191.15050167 Eh
Potential Energy -7175.22736998 Eh
Kinetic Energy 3546.86278924 Eh
Virial Ratio 2.02297856
Dispersion correction -0.349576538 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 62.04861 -63.94666 -1.89806
y -118.41893 119.69480 1.27587
z 75.61226 -73.48342 2.12884
μ [Debye] 7.94182

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.36458074 Eh
Final Single Point Energy -3628.71415728
CPCM Dielectric -0.03413545 Eh
Nuclear Repulsion 8876.93665106 Eh
Dispersion correction -0.349576538 Eh

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