TSEF3

Title:	TSEF3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485084
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
TSEF3
Au	0.000277	-2.118200	0.234812
C	1.295273	0.169062	0.963027
C	0.208201	-0.344604	1.355725
C	0.647951	2.169611	2.285066
C	1.968425	1.894246	2.140154
H	2.469334	1.243846	2.847787
C	-0.794307	0.155257	2.327344
H	-1.156737	-0.636153	2.983946
H	-1.652043	0.530603	1.762664
C	-0.162676	1.301917	3.179364
P	-0.334004	-4.066876	-0.923200
C	-0.044351	-3.909011	-2.701585
C	0.739157	-5.418313	-0.381915
H	2.141017	0.225350	0.301720
C	-2.019399	-4.703982	-0.768367
H	-2.724580	-3.963767	-1.150635
H	-2.119889	-5.631559	-1.336701
H	-2.241376	-4.894534	0.283172
H	-0.718851	-3.156904	-3.114718
H	-0.221078	-4.868257	-3.193929
H	0.986062	-3.593889	-2.875611
H	1.783158	-5.130247	-0.517835
H	0.529356	-6.317512	-0.965979
H	0.562999	-5.620944	0.676016
H	2.594151	2.462992	1.461328
H	-0.975215	1.841776	3.665024
H	0.475206	0.857823	3.943528
C	-0.041024	3.169545	1.430801
C	-1.115889	3.912507	1.927228
C	0.372500	3.385300	0.117986
C	-1.749514	4.858326	1.134963
H	-1.449275	3.770066	2.947997
C	-0.275822	4.324317	-0.672823
H	1.187793	2.806387	-0.299910
C	-1.336158	5.068617	-0.174346
H	-2.573383	5.435177	1.538890
H	-1.836444	5.800013	-0.796517
C	0.197268	4.499476	-2.090696
F	0.079694	3.355683	-2.804554
F	1.503638	4.845125	-2.147367
F	-0.485901	5.446410	-2.757014

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	2.108393
Au1	P11	2.291304
C2	H14	1.075071
C2	C3	1.264828
C3	C7	1.482878
C4	C5	1.356642
C4	C28	1.484696
C4	C10	1.486532
C5	H6	1.083824
C5	H25	1.084348
C7	C10	1.561962
C7	H8	1.090326
C7	H9	1.093371
C10	H26	1.089740
C10	H27	1.089981
P11	C12	1.808721
P11	C15	1.808434
P11	C13	1.808603
C12	H21	1.091484
C12	H19	1.091464
C12	H20	1.092606
C13	H22	1.091510
C13	H23	1.092569
C13	H24	1.091471
C15	H18	1.091475
C15	H16	1.091479
C15	H17	1.092475
C28	C30	1.393211
C28	C29	1.397772
C29	C31	1.386989
C29	H32	1.083238
C30	H34	1.083734
C30	C33	1.388327
C31	H36	1.083824
C31	C35	1.389020
C33	C35	1.388083
C33	C38	1.504945
C35	H37	1.082739
C38	F39	1.353395
C38	F40	1.352512
C38	F41	1.344390

Solvation input


CPCM Dielectric	-0.07684850716429Eh
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	-1398.88530708426811	Eh
Nuclear Repulsion	1946.84455415285333	Eh
Electronic Energy	-3345.64824339314873	Eh
One Electron Energy	-5819.96354049570982	Eh
Two Electron Energy	2474.31529710256109	Eh
Potential Energy	-2702.80216272808866	Eh
Kinetic Energy	1303.91685564382033	Eh
Virial Ratio	2.07283321097460

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-10.758875419	10.548744182	-0.210131238
y	275.835272356	-278.719052279	-2.883779923
z	-19.497339629	21.276287898	1.778948269
μ [Debye]			8.629020022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.88530708	Eh
Dispersion correction	-0.11163926	Eh
Final Single Point Energy	-1398.99791312	Eh
CPCM Dielectric	-0.07684851	Eh
Nuclear Repulsion	1946.84455415	Eh
Zero point vibrational energy	0.32323825	Eh


Total enthalpy	-1398.65059057	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03836901	Eh
Rotational entropy	0.01715499	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07666689	Eh
Final Gibbs free energy	-1398.72174635	Eh

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