GENERAL INFO

Title: /R_Me/transP-H_Re_R/Reac_wB97X-D3BJ Reac_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328210
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 C3 2.070809
Ir1 H43 1.605925
Ir1 P72 2.360862
Ir1 N44 2.155333
Ir1 C2 2.163227
C2 C3 1.454283
C2 C15 1.506449
C2 C4 1.538852
C3 H95 1.098077
C3 C5 1.527777
C4 H14 1.099205
C4 C8 1.530467
C4 H13 1.095909
C5 C6 1.527400
C5 C96 1.527570
C5 H7 1.108214
C6 H10 1.105701
C6 H9 1.103788
C6 C8 1.525512
C8 H12 1.103239
C8 H11 1.102193
C15 O16 1.223188
C15 C17 1.525678
C17 C18 1.410701
C17 C22 1.405178
C18 C23 1.515730
C18 C19 1.405807
C19 C24 1.514995
C19 C20 1.411715
C20 C25 1.515312
C20 C21 1.406085
C21 C22 1.411726
C21 C26 1.514670
C22 C27 1.511624
C23 H29 1.099583
C23 H28 1.094627
C23 H30 1.102189
C24 H40 1.095974
C24 H41 1.103678
C24 H42 1.100670
C25 H39 1.104187
C25 H38 1.097362
C25 H37 1.098647
C26 H35 1.100603
C26 H34 1.103651
C26 H36 1.095933
C27 H31 1.099411
C27 H33 1.103432
C27 H32 1.092338
N44 H46 1.021183
N44 H45 1.017451
N44 C47 1.481209
C47 C53 1.501143
C47 H48 1.103146
C47 C49 1.526320
C49 H51 1.100441
C49 H50 1.101370
C49 H52 1.100608
C53 C64 1.435201
C53 C54 1.426021
C53 Fe56 2.038687
C54 C66 1.426178
C54 H55 1.090329
C54 Fe56 2.047608
Fe56 C64 2.034732
Fe56 C69 2.047849
Fe56 C61 2.045569
Fe56 C70 2.045244
Fe56 C63 2.035579
Fe56 C57 2.052922
Fe56 C59 2.051904
Fe56 C66 2.049967
C57 H58 1.089837
C57 C59 1.428622
C57 C69 1.428136
C59 H60 1.090778
C59 C61 1.427793
C61 C70 1.428077
C61 H62 1.090147
C63 C64 1.434846
C63 H65 1.088383
C63 C66 1.422444
C64 P72 1.816960
C66 H67 1.089952
H68 C69 1.089412
C69 C70 1.426930
C70 H71 1.090211
P72 C86 1.830700
P72 C74 1.835521
H73 C75 1.093738
C74 C75 1.402144
C74 C82 1.398764
C75 C76 1.396411
C76 H77 1.093959
C76 C78 1.398129
C78 C80 1.397008
C78 H79 1.093930
C80 H81 1.094224
C80 C82 1.395529
C82 H83 1.088504
H84 C85 1.092815
C85 C86 1.401855
C85 C92 1.395380
C86 C88 1.399578
H87 C88 1.093853
C88 C89 1.396562
C89 C91 1.396598
C89 H90 1.093774
C91 H94 1.094038
C91 C92 1.399237
C92 H93 1.093895
C96 H98 1.102852
C96 H99 1.101148
C96 H97 1.102426

Solvation input

CPCM Dielectric -0.03658431Eh

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 -3510.28506454 Eh
Nuclear Repulsion 8150.17420566 Eh
Electronic Energy -11660.45927021 Eh
One Electron Energy -21086.58651488 Eh
Two Electron Energy 9426.12724468 Eh
Potential Energy -6939.75449587 Eh
Kinetic Energy 3429.46943132 Eh
Virial Ratio 2.02356505
Dispersion correction -0.334532637 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 178.40432 -180.64632 -2.24200
y -14.35304 13.30577 -1.04727
z 208.04064 -205.51282 2.52782
μ [Debye] 8.99135

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.28506454 Eh
Final Single Point Energy -3510.61959718
CPCM Dielectric -0.03658431 Eh
Nuclear Repulsion 8150.17420566 Eh
Dispersion correction -0.334532637 Eh

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