GENERAL INFO

Title: /R_Me/transP-H_Si_S/Reac_wB97X-D3BJ Reac_opt_wB97X-D3BJ
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328181
Program: Orca 5.0.3 - RELEASE
Author: Skjelstad, Bastian Bjerkem
Formula: C43H51IrFeNOP
Calculation type: Geometry optimization Minimum
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 H44 1.616995
Ir1 C2 2.109215
Ir1 C3 2.164066
Ir1 P43 2.374095
Ir1 N45 2.159665
C2 H95 1.091601
C2 C4 1.525816
C2 C3 1.434215
C3 C15 1.501030
C3 C5 1.531746
C4 C9 1.533243
C4 H14 1.107732
C4 C96 1.528978
C5 H7 1.096269
C5 C6 1.530712
C5 H8 1.095718
C6 C9 1.526621
C6 H10 1.104414
C6 H11 1.103215
C9 H13 1.100929
C9 H12 1.103527
C15 O16 1.226785
C15 C17 1.519195
C17 C18 1.409050
C17 C22 1.402288
C18 C23 1.512241
C18 C19 1.404503
C19 C24 1.512542
C19 C20 1.412620
C20 C25 1.513155
C20 C21 1.405960
C21 C22 1.411273
C21 C26 1.516285
C22 C27 1.516230
C23 H28 1.100460
C23 H30 1.102524
C23 H29 1.095483
C24 H40 1.095270
C24 H42 1.103361
C24 H41 1.100216
C25 H37 1.103031
C25 H38 1.095664
C25 H39 1.101931
C26 H36 1.102920
C26 H34 1.101069
C26 H35 1.096147
C27 H33 1.101331
C27 H32 1.097666
C27 H31 1.101596
P43 C86 1.838256
P43 C65 1.821717
P43 C74 1.845097
N45 C48 1.481033
N45 H47 1.021535
N45 H46 1.018024
C48 C50 1.524406
C48 H49 1.102951
C48 C54 1.501073
C50 H51 1.101104
C50 H52 1.097979
C50 H53 1.100360
C54 C65 1.436384
C54 C55 1.426498
C54 Fe57 2.036887
C55 C67 1.425818
C55 H56 1.090349
C55 Fe57 2.043133
Fe57 C65 2.042600
Fe57 C67 2.048295
Fe57 C64 2.035690
Fe57 C60 2.051246
Fe57 C71 2.045591
Fe57 C62 2.044274
Fe57 C70 2.048971
Fe57 C58 2.053700
C58 C60 1.428024
C58 H59 1.089490
C58 C70 1.428647
C60 H61 1.090677
C60 C62 1.427740
C62 C71 1.428015
C62 H63 1.090172
C64 C65 1.435204
C64 H66 1.088715
C64 C67 1.421768
C67 H68 1.089971
H69 C70 1.088965
C70 C71 1.426393
C71 H72 1.090220
H73 C75 1.092740
C74 C82 1.402175
C74 C75 1.402381
C75 C76 1.394818
C76 H77 1.093518
C76 C78 1.395723
C78 H79 1.094007
C78 C80 1.395489
C80 C82 1.396130
C80 H81 1.093959
C82 H83 1.090215
H84 C85 1.092531
C85 C92 1.396573
C85 C86 1.401748
C86 C88 1.399478
H87 C88 1.094058
C88 C89 1.396047
C89 H90 1.093892
C89 C91 1.397023
C91 C92 1.398531
C91 H94 1.093969
C92 H93 1.093891
C96 H97 1.103027
C96 H99 1.101837
C96 H98 1.101678

Solvation input

CPCM Dielectric -0.03464245Eh

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
P 2.1600
N 1.8600
Fe 2.4000

Total SCF energy

Value Units
Total Energy -3507.94460304 Eh
Nuclear Repulsion 8238.42406288 Eh
Electronic Energy -11746.36866592 Eh
One Electron Energy -21257.61036264 Eh
Two Electron Energy 9511.24169672 Eh
Potential Energy -6920.59797387 Eh
Kinetic Energy 3412.65337083 Eh
Virial Ratio 2.02792292
Dispersion correction -0.339937922 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -160.95455 156.49785 -4.45670
y 49.95939 -49.52824 0.43115
z -216.78749 217.48210 0.69462
μ [Debye] 11.51706

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -3507.94460304 Eh
Final Single Point Energy -3508.28687373
CPCM Dielectric -0.03464245 Eh
Nuclear Repulsion 8238.42406288 Eh
Zero point vibrational energy 0.84527252 Eh
Dispersion correction -0.339937922 Eh
Total enthalpy -3507.39396755 Eh
Final Gibbs free energy -3507.51146915 Eh

Report data Creative Commons License
This HTML file Creative Commons License