GENERAL INFO

Title: /R_Bu/transP-H_Si_R/Scan_B97-3c transP-H_Si_R_Scan3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328136
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
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 P42 2.237633
Ir1 C2 2.208204
Ir1 N44 2.173836
Ir1 C3 2.135185
Ir1 H43 1.659281
C2 C4 1.522379
C2 C3 1.454967
C2 H94 1.083918
C3 C5 1.523838
C3 C14 1.496702
C4 C96 1.535708
C4 C9 1.524561
C4 H95 1.093193
C5 C6 1.520319
C5 H7 1.085127
C5 H8 1.084572
C6 C9 1.518489
C6 H10 1.092286
C6 H11 1.091826
C9 H12 1.089470
C9 H13 1.089003
C14 C16 1.505858
C14 O15 1.231960
C16 C17 1.399353
C16 C21 1.398614
C17 C22 1.497572
C17 C18 1.396319
C18 C23 1.501589
C18 C19 1.399175
C19 C24 1.502517
C19 C20 1.400003
C20 C25 1.503371
C20 C21 1.400798
C21 C26 1.505034
C22 H29 1.091356
C22 H27 1.088391
C22 H28 1.086284
C23 H40 1.091051
C23 H41 1.086411
C23 H39 1.086167
C24 H38 1.093366
C24 H36 1.086493
C24 H37 1.086363
C25 H33 1.092732
C25 H35 1.089341
C25 H34 1.083767
C26 H32 1.090348
C26 H30 1.090218
C26 H31 1.084450
P42 C85 1.851623
P42 C73 1.844114
P42 C64 1.821912
N44 C47 1.486461
N44 H46 1.013249
N44 H45 1.010909
C47 C49 1.516399
C47 C53 1.487972
C47 H48 1.095414
C49 H50 1.089525
C49 H52 1.088255
C49 H51 1.084156
C53 Fe56 2.018707
C53 C64 1.432831
C53 C54 1.423712
C54 Fe56 2.021284
C54 C66 1.419451
C54 H55 1.078153
Fe56 C57 2.042750
Fe56 C59 2.042476
Fe56 C69 2.034569
Fe56 C64 2.034510
Fe56 C61 2.031470
Fe56 C70 2.029510
Fe56 C66 2.024352
Fe56 C63 2.014627
C57 C69 1.421166
C57 C59 1.421079
C57 H58 1.075867
C59 C61 1.421237
C59 H60 1.078151
C61 C70 1.421715
C61 H62 1.077222
C63 C64 1.427563
C63 C66 1.417926
C63 H65 1.075524
C66 H67 1.077323
H68 C69 1.075657
C69 C70 1.420154
C70 H71 1.077144
H72 C74 1.080454
C73 C81 1.393984
C73 C74 1.392216
C74 C75 1.387918
C75 C77 1.386946
C75 H76 1.082441
C77 C79 1.387698
C77 H78 1.082141
C79 C81 1.384203
C79 H80 1.081125
C81 H82 1.079110
H83 C84 1.080666
C84 C85 1.392850
C84 C91 1.387997
C85 C87 1.390606
H86 C87 1.083008
C87 C88 1.385668
C88 C90 1.388530
C88 H89 1.082228
C90 C91 1.388654
C90 H93 1.082281
C91 H92 1.082248
C96 C99 1.519806
C96 H97 1.092957
C96 H98 1.092643
C99 C102 1.521566
C99 H100 1.094538
C99 H101 1.091751
C102 C105 1.519642
C102 H104 1.093390
C102 H103 1.093252
C105 H107 1.090829
C105 H108 1.090691
C105 H106 1.089952

Solvation input

CPCM Dielectric -0.03377730Eh

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 -3625.60943372 Eh
Nuclear Repulsion 8913.01288314 Eh
Electronic Energy -12538.62231686 Eh
One Electron Energy -22770.91767959 Eh
Two Electron Energy 10232.29536273 Eh
Potential Energy -7173.31455537 Eh
Kinetic Energy 3547.70512165 Eh
Virial Ratio 2.02195907
Dispersion correction -0.403894307 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -66.11662 62.88634 -3.23028
y -25.94605 26.07074 0.12470
z -190.11943 191.51500 1.39557
μ [Debye] 8.94983

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.60943372 Eh
Final Single Point Energy -3626.35909592
CPCM Dielectric -0.0337773 Eh
Nuclear Repulsion 8913.01288314 Eh
Dispersion correction -0.403894307 Eh

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