GENERAL INFO

Title: /R_Me/cisP-H_Si_R/Scan_B97-3c cisP-H_Si_R_Scan
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328173
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Geometry optimization Restricted
Method: DFT ( b97-3c Scan )

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 2.266361
Ir1 P42 2.192876
Ir1 C3 2.180319
Ir1 N44 2.075500
Ir1 H43 1.770997
C2 C4 1.536420
C2 C3 1.502779
C2 H94 1.088584
C2 H43 1.080000
C3 C5 1.527741
C3 C14 1.443895
C4 C96 1.523939
C4 C9 1.522358
C4 H95 1.092881
C5 C6 1.522444
C5 H8 1.091856
C5 H7 1.086172
C6 C9 1.517797
C6 H11 1.091803
C6 H10 1.090495
C9 H13 1.093838
C9 H12 1.091907
C14 C16 1.508093
C14 O15 1.254553
C16 C21 1.400664
C16 C17 1.400396
C17 C22 1.501853
C17 C18 1.402089
C18 C23 1.503596
C18 C19 1.401126
C19 C24 1.503131
C19 C20 1.401601
C20 C25 1.502984
C20 C21 1.400864
C21 C26 1.503874
C22 H29 1.091578
C22 H28 1.087998
C22 H27 1.086492
C23 H40 1.093032
C23 H41 1.087129
C23 H39 1.084746
C24 H38 1.093134
C24 H37 1.086184
C24 H36 1.085950
C25 H33 1.092409
C25 H35 1.088509
C25 H34 1.083841
C26 H32 1.090333
C26 H30 1.089664
C26 H31 1.084223
P42 C73 1.840472
P42 C85 1.839371
P42 C64 1.805082
N44 C47 1.492569
N44 H45 1.014767
N44 H46 1.013254
C47 C49 1.516638
C47 C53 1.490686
C47 H48 1.092466
C49 H50 1.089345
C49 H52 1.087971
C49 H51 1.086803
C53 Fe56 2.019906
C53 C64 1.435724
C53 C54 1.423836
C54 Fe56 2.030965
C54 C66 1.419932
C54 H55 1.077885
Fe56 C59 2.042635
Fe56 C57 2.037118
Fe56 C61 2.035319
Fe56 C66 2.030638
Fe56 C70 2.029624
Fe56 C69 2.028356
Fe56 C64 2.014782
Fe56 C63 2.014340
C57 C69 1.422879
C57 C59 1.422432
C57 H58 1.077141
C59 C61 1.421996
C59 H60 1.077727
C61 C70 1.422299
C61 H62 1.077351
C63 C64 1.428466
C63 C66 1.419544
C63 H65 1.075727
C66 H67 1.077385
H68 C69 1.076479
C69 C70 1.422720
C70 H71 1.077345
H72 C74 1.081169
C73 C81 1.395995
C73 C74 1.392050
C74 C75 1.390321
C75 C77 1.387961
C75 H76 1.082229
C77 C79 1.391743
C77 H78 1.082015
C79 C81 1.385240
C79 H80 1.082210
C81 H82 1.082706
H83 C84 1.081663
C84 C85 1.393959
C84 C91 1.387615
C85 C87 1.392077
H86 C87 1.082949
C87 C88 1.388373
C88 C90 1.389008
C88 H89 1.082045
C90 C91 1.390401
C90 H93 1.082142
C91 H92 1.082087
C96 H98 1.090150
C96 H97 1.089421
C96 H99 1.088563

Solvation input

CPCM Dielectric -0.04187840Eh

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

Restrictions in the Geometry Optimization

Total SCF energy

Value Units
Total Energy -3507.82021492 Eh
Nuclear Repulsion 8035.61730924 Eh
Electronic Energy -11543.43752416 Eh
One Electron Energy -20858.88171488 Eh
Two Electron Energy 9315.44419071 Eh
Potential Energy -6938.00337509 Eh
Kinetic Energy 3430.18316017 Eh
Virial Ratio 2.02263350
Dispersion correction -0.367146979 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -49.59084 45.76247 -3.82837
y 36.25178 -37.63058 -1.37880
z -53.14235 53.63998 0.49763
μ [Debye] 10.41987

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.82021492 Eh
Final Single Point Energy -3508.48495804
CPCM Dielectric -0.0418784 Eh
Nuclear Repulsion 8035.61730924 Eh
Dispersion correction -0.367146979 Eh

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