GENERAL INFO

Title: /R_Bu/transP-H_Re_R/CC_TS_wB97X-D3BJ CC_TS_nbo_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328162
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 P72 2.165211
Ir1 N44 2.162974
Ir1 C15 2.369256
Ir1 C2 2.125295
C2 C3 1.525318
C2 C4 1.525900
C2 C15 1.446793
C3 H95 1.099907
C3 H43 1.143305
C3 C5 1.539483
C4 H14 1.099302
C4 H13 1.095699
C4 C8 1.529954
C5 C96 1.532678
C5 C6 1.527582
C5 H7 1.106459
C6 H10 1.106655
C6 H9 1.103309
C6 C8 1.525850
C8 H12 1.102855
C8 H11 1.104277
C15 O16 1.276664
C15 C17 1.519539
C17 C22 1.401495
C17 C18 1.414683
C18 C23 1.517357
C18 C19 1.405828
C19 C24 1.514785
C19 C20 1.413216
C20 C21 1.405549
C20 C25 1.514740
C21 C26 1.514915
C21 C22 1.412734
C22 C27 1.504414
C23 H29 1.101253
C23 H30 1.101251
C23 H28 1.095665
C24 H42 1.101633
C24 H40 1.095548
C24 H41 1.103274
C25 H37 1.100264
C25 H39 1.103703
C25 H38 1.095934
C26 H36 1.095666
C26 H34 1.103623
C26 H35 1.100957
C27 H33 1.103986
C27 H32 1.096626
C27 H31 1.098473
N44 C47 1.485148
N44 H45 1.022256
N44 H46 1.021043
C47 C53 1.507419
C47 H48 1.103177
C47 C49 1.524822
C49 H51 1.098729
C49 H52 1.100218
C49 H50 1.101998
C53 C54 1.428082
C53 Fe56 2.038909
C53 C64 1.436386
C54 Fe56 2.032026
C54 H55 1.090555
C54 C66 1.426938
Fe56 C57 2.054848
Fe56 C70 2.049280
Fe56 C61 2.041660
Fe56 C59 2.047484
Fe56 C64 2.067705
Fe56 C69 2.055940
Fe56 C66 2.041651
Fe56 C63 2.042155
C57 C69 1.428804
C57 H58 1.088899
C57 C59 1.427042
C59 C61 1.427647
C59 H60 1.090450
C61 C70 1.428319
C61 H62 1.090268
C63 H65 1.089769
C63 C66 1.424088
C63 C64 1.433298
C64 P72 1.825518
C66 H67 1.090024
H68 C69 1.087774
C69 C70 1.425082
C70 H71 1.090252
P72 C74 1.830614
P72 C86 1.847415
H73 C75 1.093195
C74 C82 1.403260
C74 C75 1.399569
C75 C76 1.398311
C76 H77 1.093991
C76 C78 1.396684
C78 H79 1.093965
C78 C80 1.398948
C80 C82 1.394172
C80 H81 1.094055
C82 H83 1.093720
H84 C85 1.093082
C85 C92 1.397820
C85 C86 1.400903
C86 C88 1.399250
H87 C88 1.093860
C88 C89 1.395144
C89 C91 1.397887
C89 H90 1.093919
C91 H94 1.093978
C91 C92 1.397691
C92 H93 1.094024
C96 H97 1.104822
C96 C99 1.528436
C96 H98 1.103502
C99 H100 1.105886
C99 H101 1.104338
C99 C102 1.529365
C102 H104 1.105205
C102 H103 1.104856
C102 C105 1.527920
C105 H108 1.102973
C105 H107 1.103056
C105 H106 1.101881

Solvation input

CPCM Dielectric -0.04255889Eh

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 -3628.16417587 Eh
Nuclear Repulsion 8876.01945464 Eh
Electronic Energy -12504.18363051 Eh
One Electron Energy -22694.13527509 Eh
Two Electron Energy 10189.95164457 Eh
Potential Energy -7174.82971180 Eh
Kinetic Energy 3546.66553593 Eh
Virial Ratio 2.02297895
Dispersion correction -0.351486146 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 48.62015 -51.85654 -3.23639
y -69.84410 69.71711 -0.12699
z 105.23500 -103.57945 1.65555
μ [Debye] 9.24571

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.16417587 Eh
Final Single Point Energy -3628.51566202
CPCM Dielectric -0.04255889 Eh
Nuclear Repulsion 8876.01945464 Eh
Dispersion correction -0.351486146 Eh

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