GENERAL INFO

Title: /R_Bu/transP-H_Re_S/Int_wB97X-D3BJ Int_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328142
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 N43 2.172132
Ir1 P71 2.190588
Ir1 H42 1.840569
Ir1 C3 2.339066
Ir1 C2 2.118749
C2 C14 1.480416
C2 C4 1.531491
C2 C3 1.513086
C3 C5 1.534634
C3 H42 1.184943
C3 H94 1.096220
C4 H12 1.099616
C4 H13 1.100813
C4 C7 1.531397
C5 C6 1.541676
C5 H95 1.104784
C5 C96 1.539960
C6 C7 1.547206
C6 H8 1.102846
C6 H9 1.101116
C7 H11 1.100105
C7 H10 1.102903
C14 O15 1.233778
C14 C16 1.521534
C16 C17 1.407624
C16 C21 1.403153
C17 C18 1.407323
C17 C22 1.515410
C18 C23 1.515233
C18 C19 1.410974
C19 C24 1.515440
C19 C20 1.407101
C20 C25 1.514870
C20 C21 1.408901
C21 C26 1.509694
C22 H27 1.095857
C22 H29 1.102412
C22 H28 1.100750
C23 H40 1.103627
C23 H41 1.100929
C23 H39 1.096208
C24 H37 1.098104
C24 H38 1.104329
C24 H36 1.098369
C25 H35 1.096549
C25 H33 1.104845
C25 H34 1.100092
C26 H30 1.097584
C26 H31 1.096611
C26 H32 1.103720
N43 H45 1.021120
N43 H44 1.020777
N43 C46 1.481323
C46 H47 1.103824
C46 C52 1.505627
C46 C48 1.525498
C48 H51 1.100391
C48 H49 1.101823
C48 H50 1.098577
C52 C53 1.427897
C52 C63 1.437207
C52 Fe55 2.035056
C53 C65 1.426617
C53 H54 1.090537
C53 Fe55 2.036061
Fe55 C60 2.043516
Fe55 C69 2.048247
Fe55 C68 2.052741
Fe55 C58 2.048434
Fe55 C56 2.053245
Fe55 C62 2.042686
Fe55 C65 2.046794
Fe55 C63 2.052794
C56 C58 1.427394
C56 H57 1.088837
C56 C68 1.428470
C58 H59 1.090508
C58 C60 1.427785
C60 C69 1.428351
C60 H61 1.090223
C62 H64 1.089496
C62 C63 1.433453
C62 C65 1.423091
C63 P71 1.823687
C65 H66 1.090067
H67 C68 1.088562
C68 C69 1.426127
C69 H70 1.090247
P71 C85 1.835765
P71 C73 1.835539
H72 C74 1.093631
C73 C74 1.401474
C73 C81 1.400493
C74 C75 1.396352
C75 C77 1.398343
C75 H76 1.094080
C77 H78 1.094007
C77 C79 1.397322
C79 H80 1.094145
C79 C81 1.396025
C81 H82 1.089301
H83 C84 1.093069
C84 C85 1.400456
C84 C91 1.397324
C85 C87 1.399589
H86 C87 1.094661
C87 C88 1.395274
C88 C90 1.397909
C88 H89 1.093893
C90 H93 1.094014
C90 C91 1.398156
C91 H92 1.093951
C96 C99 1.528421
C96 H97 1.101545
C96 H98 1.104644
C99 C102 1.529572
C99 H101 1.103682
C99 H100 1.106104
C102 H103 1.105184
C102 H104 1.104842
C102 C105 1.527838
C105 H106 1.101914
C105 H107 1.103024
C105 H108 1.102943

Solvation input

CPCM Dielectric -0.04028763Eh

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 -3628.32992732 Eh
Nuclear Repulsion 8924.01251654 Eh
Electronic Energy -12552.34244386 Eh
One Electron Energy -22790.49273903 Eh
Two Electron Energy 10238.15029517 Eh
Potential Energy -7175.24605860 Eh
Kinetic Energy 3546.91613128 Eh
Virial Ratio 2.02295340
Dispersion correction -0.356982595 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 173.67211 -176.97273 -3.30062
y -46.27915 45.30944 -0.96972
z 119.34292 -117.39297 1.94995
μ [Debye] 10.05111

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.32992732 Eh
Final Single Point Energy -3628.68690992
CPCM Dielectric -0.04028763 Eh
Nuclear Repulsion 8924.01251654 Eh
Dispersion correction -0.356982595 Eh

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