GENERAL INFO

Title: /R_Bu/transP-H_Re_R/TS_B97-3c transP-H_Re_R_TS_B97-3c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328171
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C46H57IrFeNOP
Calculation type: Geometry optimization TS
Method: DFT ( b97-3c )

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 2.238826
Ir1 N44 2.163475
Ir1 C3 2.158147
Ir1 C2 2.151936
Ir1 H43 1.638699
C2 C4 1.527894
C2 C15 1.495252
C2 C3 1.472999
C3 C5 1.518975
C3 H95 1.084869
C4 C8 1.520488
C4 H13 1.088612
C4 H14 1.088492
C5 C96 1.524218
C5 C6 1.518513
C5 H7 1.098185
C6 C8 1.515943
C6 H10 1.094319
C6 H9 1.092556
C8 H11 1.091997
C8 H12 1.091837
C15 C17 1.515329
C15 O16 1.226772
C17 C18 1.400047
C17 C22 1.396111
C18 C23 1.503382
C18 C19 1.399429
C19 C24 1.503165
C19 C20 1.400578
C20 C25 1.503107
C20 C21 1.398343
C21 C26 1.502798
C21 C22 1.400595
C22 C27 1.497814
C23 H30 1.090919
C23 H29 1.089202
C23 H28 1.081881
C24 H41 1.092932
C24 H42 1.088099
C24 H40 1.084183
C25 H39 1.093472
C25 H38 1.086606
C25 H37 1.085749
C26 H34 1.093583
C26 H36 1.086421
C26 H35 1.085457
C27 H33 1.091419
C27 H31 1.087991
C27 H32 1.080518
N44 C47 1.484980
N44 H46 1.013080
N44 H45 1.011614
C47 C49 1.518184
C47 C53 1.489052
C47 H48 1.095428
C49 H50 1.090161
C49 H52 1.088216
C49 H51 1.086774
C53 Fe56 2.022525
C53 C64 1.432012
C53 C54 1.423704
C54 Fe56 2.029471
C54 C66 1.419471
C54 H55 1.078101
Fe56 C59 2.043729
Fe56 C57 2.039606
Fe56 C61 2.034190
Fe56 C69 2.029739
Fe56 C70 2.028414
Fe56 C66 2.027534
Fe56 C64 2.021228
Fe56 C63 2.013345
C57 C59 1.422001
C57 C69 1.421229
C57 H58 1.077697
C59 C61 1.421506
C59 H60 1.078614
C61 C70 1.421139
C61 H62 1.077245
C63 C64 1.427912
C63 C66 1.418715
C63 H65 1.075383
C64 P72 1.814302
C66 H67 1.077277
H68 C69 1.075963
C69 C70 1.421170
C70 H71 1.077186
P72 C74 1.841484
P72 C86 1.833113
H73 C75 1.080495
C74 C82 1.394071
C74 C75 1.393220
C75 C76 1.388502
C76 C78 1.387217
C76 H77 1.082370
C78 C80 1.389074
C78 H79 1.082152
C80 C82 1.384416
C80 H81 1.082311
C82 H83 1.077553
H84 C85 1.081891
C85 C86 1.392923
C85 C92 1.386777
C86 C88 1.391633
H87 C88 1.081920
C88 C89 1.386440
C89 C91 1.388005
C89 H90 1.081557
C91 C92 1.389536
C91 H94 1.082459
C92 H93 1.082352
C96 C99 1.519054
C96 H98 1.095273
C96 H97 1.093489
C99 C102 1.520629
C99 H100 1.094197
C99 H101 1.092231
C102 C105 1.519118
C102 H104 1.094183
C102 H103 1.093315
C105 H107 1.090448
C105 H108 1.090354
C105 H106 1.089714

Total SCF energy

Value Units
Total Energy -3625.59244706 Eh
Nuclear Repulsion 8848.49042676 Eh
Electronic Energy -12474.08287381 Eh
One Electron Energy -22640.48419459 Eh
Two Electron Energy 10166.40132078 Eh
Potential Energy -7173.25565484 Eh
Kinetic Energy 3547.66320778 Eh
Virial Ratio 2.02196636
Dispersion correction -0.395635799 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 147.55577 -149.25392 -1.69815
y 18.23834 -18.94212 -0.70378
z 87.54011 -86.82541 0.71470
μ [Debye] 5.01308

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3625.59244706 Eh
Final Single Point Energy -3626.33444174
Nuclear Repulsion 8848.49042676 Eh
Zero point vibrational energy 0.90734089 Eh
Dispersion correction -0.395635799 Eh
Total enthalpy -3625.3735151 Eh
Final Gibbs free energy -3625.50345264 Eh

Report data Creative Commons License
This HTML file Creative Commons License