GENERAL INFO

Title: /R_Me/transP-H_Re_S/Int_wB97X-D3BJ Int_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328198
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
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 H42 1.817548
Ir1 P71 2.197232
Ir1 N43 2.164898
Ir1 C3 2.327110
Ir1 C2 2.125021
C2 C14 1.482381
C2 C4 1.540836
C2 C3 1.516501
C3 C5 1.541055
C3 H42 1.186708
C3 H94 1.097420
C4 H13 1.098800
C4 C7 1.532177
C4 H12 1.099807
C5 C6 1.532660
C5 H95 1.103935
C5 C96 1.533633
C6 H8 1.103350
C6 H9 1.104126
C6 C7 1.527649
C7 H11 1.103496
C7 H10 1.101174
C14 O15 1.234308
C14 C16 1.522256
C16 C21 1.404127
C16 C17 1.406911
C17 C22 1.514298
C17 C18 1.407380
C18 C23 1.514897
C18 C19 1.410200
C19 C20 1.407148
C19 C24 1.515442
C20 C21 1.408677
C20 C25 1.514930
C21 C26 1.510294
C22 H27 1.096427
C22 H29 1.101741
C22 H28 1.100812
C23 H41 1.100722
C23 H40 1.103855
C23 H39 1.096269
C24 H36 1.098339
C24 H37 1.098143
C24 H38 1.104337
C25 H33 1.105108
C25 H35 1.096758
C25 H34 1.099760
C26 H30 1.097651
C26 H32 1.103534
C26 H31 1.096912
N43 H45 1.021109
N43 H44 1.020736
N43 C46 1.481829
C46 C52 1.504917
C46 C48 1.526811
C46 H47 1.103741
C48 H49 1.101935
C48 H50 1.100219
C48 H51 1.100478
C52 C63 1.436962
C52 C53 1.427450
C52 Fe55 2.035933
C53 C65 1.426625
C53 H54 1.090491
C53 Fe55 2.039157
Fe55 C63 2.048100
Fe55 C58 2.048650
Fe55 C56 2.052535
Fe55 C69 2.047228
Fe55 C60 2.043380
Fe55 C68 2.051215
Fe55 C62 2.040672
Fe55 C65 2.047525
C56 C58 1.427833
C56 C68 1.428508
C56 H57 1.089111
C58 C60 1.427925
C58 H59 1.090531
C60 C69 1.428349
C60 H61 1.090206
C62 C63 1.433328
C62 H64 1.089385
C62 C65 1.423082
C63 P71 1.822655
C65 H66 1.090058
H67 C68 1.088803
C68 C69 1.426239
C69 H70 1.090229
P71 C85 1.834319
P71 C73 1.835451
H72 C74 1.094066
C73 C74 1.402292
C73 C81 1.399775
C74 C75 1.396301
C75 C77 1.398436
C75 H76 1.094065
C77 C79 1.397291
C77 H78 1.094055
C79 C81 1.396503
C79 H80 1.093779
C81 H82 1.089565
H83 C84 1.093086
C84 C85 1.400510
C84 C91 1.397351
C85 C87 1.399679
H86 C87 1.094631
C87 C88 1.395268
C88 H89 1.093864
C88 C90 1.397897
C90 C91 1.398185
C90 H93 1.094015
C91 H92 1.093957
C96 H98 1.101201
C96 H97 1.101669
C96 H99 1.102277

Solvation input

CPCM Dielectric -0.04062610Eh

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 -3510.28560749 Eh
Nuclear Repulsion 8184.20811954 Eh
Electronic Energy -11694.49372703 Eh
One Electron Energy -21154.96232759 Eh
Two Electron Energy 9460.46860055 Eh
Potential Energy -6939.83542421 Eh
Kinetic Energy 3429.54981672 Eh
Virial Ratio 2.02354122
Dispersion correction -0.336453563 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 143.93049 -147.46449 -3.53400
y -44.15661 43.41883 -0.73778
z 189.65887 -187.58491 2.07395
μ [Debye] 10.58279

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.28560749 Eh
Final Single Point Energy -3510.62206106
CPCM Dielectric -0.0406261 Eh
Nuclear Repulsion 8184.20811954 Eh
Dispersion correction -0.336453563 Eh

Report data Creative Commons License
This HTML file Creative Commons License