LLT_TSEF24

Title:	LLT_TSEF24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484929
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

44
LLT_TSEF24
Au	-0.239408	-2.791406	0.048453
C	-0.157564	-0.700684	1.809289
C	-0.966926	-1.003027	0.883587
C	-1.316061	1.459359	1.946299
C	-0.786288	0.958113	3.089833
H	-1.378035	0.305500	3.722448
C	-2.153078	-0.266970	0.377283
H	-3.002853	-0.937112	0.186902
H	-1.878837	0.191980	-0.585991
C	-2.555201	0.831852	1.408933
P	0.462429	-4.741123	-0.944572
C	1.861202	-4.508735	-2.079505
C	1.008198	-6.002377	0.242915
H	0.762158	-0.834757	2.351086
C	-0.834670	-5.539994	-1.933781
H	-1.166908	-4.854255	-2.727530
H	-0.447154	-6.465401	-2.387544
H	-1.693077	-5.779784	-1.288655
H	1.574853	-3.807032	-2.877184
H	2.149357	-5.473327	-2.525908
H	2.716257	-4.090282	-1.527731
H	1.849127	-5.610799	0.834625
H	1.327785	-6.910492	-0.291782
H	0.179270	-6.249675	0.922860
H	0.139482	1.342161	3.504970
H	-3.210700	1.553202	0.904057
H	-3.115783	0.363134	2.228109
C	-0.593374	2.465254	1.123170
C	-1.297912	3.358311	0.310223
C	0.809197	2.533236	1.142028
C	-0.614849	4.309313	-0.453321
H	-2.388848	3.334440	0.281037
C	1.479244	3.475917	0.369623
H	1.383859	1.835148	1.753419
C	0.774196	4.376906	-0.433496
C	-1.423626	5.257434	-1.306202
C	2.988955	3.493943	0.354491
H	1.304473	5.117981	-1.034035
F	-0.654676	6.128702	-1.971576
F	-2.288214	5.969735	-0.563353
F	-2.155533	4.591846	-2.217079
F	3.506554	3.027222	1.501602
F	3.470317	4.731832	0.168949
F	3.481675	2.729097	-0.636175

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	P11	2.297840
Au1	C3	2.103576
C2	H14	1.075829
C2	C3	1.266255
C3	C7	1.484951
C4	C5	1.356310
C4	C28	1.487159
C4	C10	1.489294
C5	H6	1.084560
C5	H25	1.084842
C7	H8	1.098842
C7	C10	1.559941
C7	H9	1.101699
C10	H27	1.097724
C10	H26	1.097691
P11	C12	1.816217
P11	C13	1.816246
P11	C15	1.816369
C12	H21	1.100307
C12	H20	1.101248
C12	H19	1.100307
C13	H23	1.101231
C13	H22	1.100280
C13	H24	1.100274
C15	H16	1.100299
C15	H17	1.101112
C15	H18	1.100250
C28	C29	1.398144
C28	C30	1.404344
C29	H32	1.091587
C29	C31	1.397848
C30	C33	1.390762
C30	H34	1.091495
C31	C36	1.510119
C31	C35	1.390830
C33	C37	1.509894
C33	C35	1.397810
C35	H38	1.091345
C36	F39	1.339072
C36	F40	1.344139
C36	F41	1.344765
C37	F43	1.341083
C37	F44	1.345058
C37	F42	1.342237

Solvation input


CPCM Dielectric	-0.08095552005540Eh
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	-1734.73394572583925	Eh
Nuclear Repulsion	2590.28341038507551	Eh
Electronic Energy	-4324.93343141832338	Eh
One Electron Energy	-7566.84315950057862	Eh
Two Electron Energy	3241.90972808225524	Eh
Potential Energy	-3367.89356780345497	Eh
Kinetic Energy	1633.15962207761572	Eh
Virial Ratio	2.06219497609120

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	30.528499679	-31.431424597	-0.902924918
y	352.507713289	-357.409676452	-4.901963163
z	-3.244729166	4.377811410	1.133082243
μ [Debye]			12.992639010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1734.73394573	Eh
Dispersion correction	-0.11856402	Eh
Final Single Point Energy	-1734.85434199	Eh
CPCM Dielectric	-0.08095552	Eh
Nuclear Repulsion	2590.28341039	Eh
Zero point vibrational energy	0.32852907	Eh


Total enthalpy	-1734.49963754	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04567045	Eh
Rotational entropy	0.01768456	Eh
Translational entropy	0.02132441	Eh
Final entropy	0.08467942	Eh
Final Gibbs free energy	-1734.57734924	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License