GENERAL INFO

Title: /R_Me/transP-H_Re_R/CC_TS_wB97X-D3BJ CC_TS_sp_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328212
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 N44 2.164993
Ir1 P72 2.165713
Ir1 C15 2.353464
Ir1 C2 2.120024
C2 C4 1.526987
C2 C15 1.446569
C2 C3 1.526133
C3 C5 1.538205
C3 H43 1.141323
C3 H95 1.100846
C4 H13 1.095121
C4 H14 1.098874
C4 C8 1.530491
C5 C6 1.527189
C5 C96 1.528305
C5 H7 1.105690
C6 H10 1.106712
C6 H9 1.103405
C6 C8 1.526576
C8 H12 1.102917
C8 H11 1.104401
C15 C17 1.519397
C15 O16 1.278758
C17 C22 1.402140
C17 C18 1.414617
C18 C23 1.517427
C18 C19 1.406394
C19 C24 1.515110
C19 C20 1.412550
C20 C25 1.515040
C20 C21 1.405698
C21 C22 1.412066
C21 C26 1.514938
C22 C27 1.504787
C23 H30 1.101365
C23 H28 1.095595
C23 H29 1.101193
C24 H42 1.101401
C24 H40 1.095628
C24 H41 1.103482
C25 H39 1.104003
C25 H38 1.096434
C25 H37 1.099690
C26 H34 1.103880
C26 H36 1.095883
C26 H35 1.100822
C27 H31 1.098124
C27 H32 1.096501
C27 H33 1.104090
N44 H45 1.022252
N44 H46 1.021098
N44 C47 1.485840
C47 H48 1.103174
C47 C53 1.507893
C47 C49 1.524935
C49 H51 1.099037
C49 H52 1.100193
C49 H50 1.101747
C53 C64 1.436184
C53 Fe56 2.039194
C53 C54 1.428221
C54 H55 1.090534
C54 C66 1.427011
C54 Fe56 2.031848
Fe56 C64 2.068606
Fe56 C69 2.056520
Fe56 C57 2.054493
Fe56 C70 2.049713
Fe56 C61 2.041051
Fe56 C59 2.046445
Fe56 C63 2.041779
Fe56 C66 2.041223
C57 C69 1.428797
C57 C59 1.427118
C57 H58 1.088953
C59 C61 1.427675
C59 H60 1.090428
C61 C70 1.428407
C61 H62 1.090249
C63 C64 1.433359
C63 H65 1.089744
C63 C66 1.424172
C64 P72 1.825298
C66 H67 1.090010
H68 C69 1.087628
C69 C70 1.424954
C70 H71 1.090242
P72 C86 1.846810
P72 C74 1.830493
H73 C75 1.092990
C74 C75 1.399506
C74 C82 1.403389
C75 C76 1.398477
C76 H77 1.093980
C76 C78 1.396551
C78 C80 1.399089
C78 H79 1.093978
C80 H81 1.094133
C80 C82 1.393841
C82 H83 1.093281
H84 C85 1.093094
C85 C92 1.397951
C85 C86 1.400742
C86 C88 1.399414
H87 C88 1.093776
C88 C89 1.395079
C89 C91 1.397925
C89 H90 1.093895
C91 H94 1.093967
C91 C92 1.397687
C92 H93 1.094016
C96 H97 1.102633
C96 H99 1.101428
C96 H98 1.102114

Solvation input

CPCM Dielectric -0.04219524Eh

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 -3510.27393590 Eh
Nuclear Repulsion 8177.91313923 Eh
Electronic Energy -11688.18707513 Eh
One Electron Energy -21142.34416932 Eh
Two Electron Energy 9454.15709419 Eh
Potential Energy -6939.81284270 Eh
Kinetic Energy 3429.53890680 Eh
Virial Ratio 2.02354107
Dispersion correction -0.335240918 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 81.99327 -85.24249 -3.24922
y -57.80665 57.58288 -0.22377
z 179.07514 -177.20005 1.87509
μ [Debye] 9.55238

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3510.2739359 Eh
Final Single Point Energy -3510.60917682
CPCM Dielectric -0.04219524 Eh
Nuclear Repulsion 8177.91313923 Eh
Dispersion correction -0.335240918 Eh

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