GENERAL INFO

Title: /R_Bu/transP-H_Re_R/HAT_TS_wB97X-D3BJ HAT_TS_nbo_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328165
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 C3 2.140839
Ir1 P72 2.309430
Ir1 H43 1.618867
Ir1 N44 2.168218
Ir1 C2 2.153246
C2 C3 1.467392
C2 C15 1.494444
C2 C4 1.539036
C3 H95 1.095211
C3 C5 1.528878
C4 H14 1.097764
C4 C8 1.531465
C4 H13 1.097178
C5 C96 1.531513
C5 C6 1.527340
C5 H7 1.108749
C6 H10 1.103799
C6 H9 1.103589
C6 C8 1.525470
C8 H12 1.103439
C8 H11 1.103264
C15 O16 1.230033
C15 C17 1.521313
C17 C22 1.404420
C17 C18 1.408090
C18 C23 1.514795
C18 C19 1.406436
C19 C24 1.515017
C19 C20 1.411068
C20 C21 1.406685
C20 C25 1.515499
C21 C22 1.409854
C21 C26 1.514198
C22 C27 1.510316
C23 H28 1.097160
C23 H30 1.102142
C23 H29 1.100468
C24 H42 1.100022
C24 H40 1.096577
C24 H41 1.104084
C25 H38 1.098110
C25 H37 1.098162
C25 H39 1.104228
C26 H34 1.104480
C26 H35 1.100364
C26 H36 1.096277
C27 H31 1.099347
C27 H33 1.103439
C27 H32 1.092733
N44 H45 1.018589
N44 H46 1.021308
N44 C47 1.482532
C47 C53 1.503155
C47 H48 1.103484
C47 C49 1.525687
C49 H51 1.099832
C49 H50 1.101039
C49 H52 1.100598
C53 C64 1.436097
C53 C54 1.426900
C53 Fe56 2.035391
C54 H55 1.090411
C54 C66 1.426514
C54 Fe56 2.041114
Fe56 C57 2.053400
Fe56 C61 2.043396
Fe56 C70 2.046067
Fe56 C59 2.049342
Fe56 C69 2.050545
Fe56 C63 2.039357
Fe56 C64 2.043924
Fe56 C66 2.048243
C57 C69 1.428427
C57 C59 1.427846
C57 H58 1.089282
C59 C61 1.427870
C59 H60 1.090592
C61 H62 1.090192
C61 C70 1.428238
C63 C64 1.434045
C63 C66 1.422705
C63 H65 1.089031
C64 P72 1.817778
C66 H67 1.090013
H68 C69 1.089111
C69 C70 1.426420
C70 H71 1.090222
P72 C86 1.832378
P72 C74 1.832347
H73 C75 1.093941
C74 C82 1.399572
C74 C75 1.401798
C75 C76 1.396725
C76 C78 1.398221
C76 H77 1.093994
C78 H79 1.093979
C78 C80 1.397459
C80 C82 1.395585
C80 H81 1.094236
C82 H83 1.089164
H84 C85 1.093152
C85 C92 1.396568
C85 C86 1.401091
C86 C88 1.399231
H87 C88 1.094949
C88 C89 1.395821
C89 C91 1.397264
C89 H90 1.093790
C91 H94 1.094002
C91 C92 1.398684
C92 H93 1.093910
C96 C99 1.528133
C96 H98 1.105058
C96 H97 1.104875
C99 H100 1.105870
C99 C102 1.529283
C99 H101 1.104431
C102 H103 1.104953
C102 C105 1.527937
C102 H104 1.105124
C105 H107 1.103041
C105 H108 1.102987
C105 H106 1.101918

Solvation input

CPCM Dielectric -0.03939820Eh

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 -3628.16814720 Eh
Nuclear Repulsion 8895.17010827 Eh
Electronic Energy -12523.33825547 Eh
One Electron Energy -22732.15507016 Eh
Two Electron Energy 10208.81681469 Eh
Potential Energy -7174.79274573 Eh
Kinetic Energy 3546.62459853 Eh
Virial Ratio 2.02299187
Dispersion correction -0.352758014 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 126.54068 -129.45866 -2.91798
y -25.76723 24.94320 -0.82403
z 139.54439 -136.91404 2.63035
μ [Debye] 10.20284

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3628.1681472 Eh
Final Single Point Energy -3628.52090521
CPCM Dielectric -0.0393982 Eh
Nuclear Repulsion 8895.17010827 Eh
Dispersion correction -0.352758014 Eh

Report data Creative Commons License
This HTML file Creative Commons License