LLT_TSEF4

Title:	LLT_TSEF4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484930
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
LLT_TSEF4
Au	0.143882	-2.688780	0.488855
C	1.082771	-0.420943	1.668456
C	-0.091961	-0.804732	1.398013
C	0.082469	1.765495	2.246363
C	1.197439	1.384357	2.917542
H	1.113351	0.796447	3.825412
C	-1.393070	-0.113986	1.583476
H	-2.169229	-0.793594	1.961789
H	-1.727492	0.245792	0.597339
C	-1.202893	1.083500	2.564952
P	0.288464	-4.752821	-0.509922
C	1.787228	-4.964949	-1.513758
C	0.305553	-6.125775	0.678888
H	2.153422	-0.507228	1.611749
C	-1.097356	-5.104118	-1.630058
H	-1.128696	-4.345486	-2.426484
H	-0.975637	-6.102315	-2.078753
H	-2.042223	-5.068382	-1.067310
H	1.807990	-4.204196	-2.308514
H	1.799589	-5.968714	-1.966449
H	2.675957	-4.839245	-0.877367
H	1.170164	-6.019763	1.351051
H	0.371627	-7.086533	0.144772
H	-0.616320	-6.103020	1.279150
H	2.168570	1.812189	2.691704
H	-2.069167	1.749832	2.462344
H	-1.173636	0.698013	3.592535
C	0.145079	2.691346	1.084991
C	-0.931262	3.548036	0.803408
C	1.274056	2.725665	0.252658
C	-0.873993	4.426757	-0.274595
H	-1.817280	3.548655	1.440987
C	1.331798	3.596632	-0.833686
H	2.113545	2.052309	0.439401
C	0.257361	4.447976	-1.095157
H	-1.714574	5.096341	-0.476004
H	2.213007	3.607078	-1.478440
C	0.283111	5.398524	-2.265446
F	-0.707560	5.135464	-3.137376
F	0.115308	6.673089	-1.869119
F	1.435698	5.343316	-2.947876

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
Au1	C3	2.105191
Au1	P11	2.297548
C2	H14	1.075618
C2	C3	1.265081
C3	C7	1.484726
C4	C28	1.486575
C4	C10	1.489554
C4	C5	1.356063
C5	H6	1.084867
C5	H25	1.084960
C7	H9	1.101701
C7	H8	1.098822
C7	C10	1.559947
C10	H27	1.097899
C10	H26	1.097706
P11	C12	1.816309
P11	C13	1.816195
P11	C15	1.816208
C12	H20	1.101193
C12	H19	1.100370
C12	H21	1.100288
C13	H23	1.101227
C13	H22	1.100270
C13	H24	1.100310
C15	H17	1.101154
C15	H16	1.100363
C15	H18	1.100335
C28	C30	1.403048
C28	C29	1.404178
C29	H32	1.091575
C29	C31	1.391949
C30	C33	1.393578
C30	H34	1.092256
C31	H36	1.093382
C31	C35	1.397760
C33	C35	1.395553
C33	H37	1.091946
C35	C38	1.507906
C38	F41	1.340603
C38	F39	1.345694
C38	F40	1.345269

Solvation input


CPCM Dielectric	-0.07683135177476Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1397.91861360719963	Eh
Nuclear Repulsion	1919.69185372533389	Eh
Electronic Energy	-3317.52885182090267	Eh
One Electron Energy	-5763.75814509080192	Eh
Two Electron Energy	2446.22929326989924	Eh
Potential Energy	-2696.41320977481064	Eh
Kinetic Energy	1298.49459616761078	Eh
Virial Ratio	2.07656868017243

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	1.474264511	-1.250723988	0.223540522
y	302.542350140	-306.546570942	-4.004220803
z	-49.392093858	51.245856957	1.853763098
μ [Debye]			11.230085912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.91861361	Eh
Dispersion correction	-0.11105484	Eh
Final Single Point Energy	-1398.03151847	Eh
CPCM Dielectric	-0.07683135	Eh
Nuclear Repulsion	1919.69185373	Eh
Zero point vibrational energy	0.32377369	Eh


Total enthalpy	-1397.68529286	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03766269	Eh
Rotational entropy	0.01727765	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07608323	Eh
Final Gibbs free energy	-1397.75659448	Eh

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