GENERAL INFO

Title: TSEF22
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/485081
Program: Orca 6.1.x - STABLE
Author: Garcia Padilla, Eduardo
Formula: C19H28AuNP
Calculation type: Geometry optimization TS
Method: DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
Au1 P11 2.290199
Au1 C3 2.117280
C2 H14 1.073789
C2 C3 1.256397
C3 C7 1.482007
C4 C28 1.474381
C4 C5 1.356271
C4 C10 1.493944
C5 H25 1.083812
C5 H6 1.083816
C7 C10 1.558009
C7 H9 1.093247
C7 H8 1.090515
C10 H26 1.089695
C10 H27 1.090289
P11 C15 1.808433
P11 C13 1.808260
P11 C12 1.808374
C12 H21 1.091470
C12 H20 1.092539
C12 H19 1.091418
C13 H22 1.091453
C13 H23 1.092588
C13 H24 1.091495
C15 H18 1.091466
C15 H16 1.091455
C15 H17 1.092521
C28 C30 1.402683
C28 C29 1.399448
C29 C31 1.382864
C29 H32 1.083580
C30 H34 1.084294
C30 C33 1.378874
C31 C35 1.410374
C31 H36 1.082414
C33 C35 1.413859
C33 H37 1.082573
C35 N38 1.356665
N38 C39 1.460610
N38 C40 1.461836
C39 H42 1.097607
C39 H41 1.092993
C39 C43 1.527524
C40 H44 1.093010
C40 H45 1.097074
C40 C46 1.528511
C43 H47 1.093657
C43 H48 1.090735
C43 C46 1.529864
C46 H49 1.093602
C46 H50 1.090754

Solvation input

CPCM Dielectric -0.07052649102889Eh

Parameters:
Epsilon 8.9300
Refrac 1.4242
Epsilon function type CPCM

Radii (Å):
Au 2.1700
C 1.8500
H 1.2000
P 2.1200
N 1.8900

Total SCF energy

Value Units
Total Energy -1273.23102257285746 Eh
Nuclear Repulsion 1988.55173346223705 Eh
Electronic Energy -3261.70244542297723 Eh
One Electron Energy -5718.98146157439623 Eh
Two Electron Energy 2457.27901615141900 Eh
Potential Energy -2451.38677223306559 Eh
Kinetic Energy 1178.15574966020813 Eh
Virial Ratio 2.08069839063305

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment SCF

NUC ELEC TOTAL
x 7.340772753 -7.319619864 0.021152888
y 390.917434062 -393.146267534 -2.228833472
z -14.372692840 13.340835852 -1.031856988
μ [Debye] 6.243141736

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1273.23102257 Eh
Dispersion correction -0.13024738 Eh
Final Single Point Energy -1273.36220513 Eh
CPCM Dielectric -0.07052649 Eh
Nuclear Repulsion 1988.55173346 Eh
Zero point vibrational energy 0.42928328 Eh
Total enthalpy -1272.90724071 Eh
Electronic entropy 0 Eh
Vibrational entropy 0.04106627 Eh
Rotational entropy 0.01740705 Eh
Translational entropy 0.02114605 Eh
Final entropy 0.07961937 Eh
Final Gibbs free energy -1272.98231601 Eh

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