TSEF11

Title:	TSEF11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485069
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
TSEF11
Au	-0.040660	-1.590676	0.226496
C	1.207797	0.742359	0.841917
C	0.028951	0.345601	1.061333
C	0.417448	2.976451	1.628553
C	1.716280	2.652671	1.843689
H	2.004457	2.121990	2.743919
C	-1.127740	1.036853	1.680107
H	-1.675374	0.384339	2.360704
H	-1.814352	1.325596	0.879759
C	-0.625343	2.300886	2.446219
P	-0.250664	-3.697388	-0.649079
C	0.247688	-3.810675	-2.383993
C	0.736361	-4.942583	0.214863
H	2.182192	0.664482	0.395365
C	-1.949570	-4.315297	-0.599001
H	-2.597599	-3.644394	-1.165757
H	-1.993781	-5.317528	-1.031532
H	-2.294268	-4.349192	0.436054
H	-0.362807	-3.132350	-2.982688
H	0.115777	-4.834064	-2.743001
H	1.295844	-3.522157	-2.481038
H	1.792416	-4.672605	0.158416
H	0.584764	-5.922186	-0.244592
H	0.436569	-4.980966	1.263623
H	2.512076	3.076849	1.241751
H	-1.487676	2.940281	2.632722
H	-0.203414	1.985130	3.400521
C	-0.000876	3.826028	0.484496
C	-1.107768	4.670430	0.599094
C	0.715670	3.793022	-0.711709
C	-1.471995	5.479824	-0.469332
H	-1.669980	4.719272	1.523174
C	0.333880	4.596944	-1.778228
H	1.562549	3.128628	-0.837106
C	-0.762116	5.448863	-1.661221
H	-2.323408	6.144863	-0.373825
H	-1.054253	6.075663	-2.498321
O	1.067144	4.506419	-2.924103
H	0.705250	5.114917	-3.583534

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	2.291063
Au1	C3	2.109732
C2	H14	1.074672
C2	C3	1.263027
C3	C7	1.482783
C4	C28	1.485141
C4	C5	1.355759
C4	C10	1.487407
C5	H6	1.084012
C5	H25	1.084227
C7	H9	1.093328
C7	H8	1.090362
C7	C10	1.561125
C10	H27	1.090146
C10	H26	1.089600
P11	C15	1.808480
P11	C12	1.808622
P11	C13	1.808625
C12	H20	1.092526
C12	H21	1.091463
C12	H19	1.091451
C13	H22	1.091479
C13	H24	1.091442
C13	H23	1.092567
C15	H18	1.091469
C15	H16	1.091451
C15	H17	1.092476
C28	C30	1.394788
C28	C29	1.396910
C29	H32	1.082770
C29	C31	1.388998
C30	C33	1.389071
C30	H34	1.083673
C31	H36	1.084575
C31	C35	1.387619
C33	O38	1.363415
C33	C35	1.393077
C35	H37	1.085799
O38	H39	0.967516

Solvation input


CPCM Dielectric	-0.07540535210405Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1136.93697651313482	Eh
Nuclear Repulsion	1517.40846509894050	Eh
Electronic Energy	-2654.26408403020787	Eh
One Electron Energy	-4600.53553741637097	Eh
Two Electron Energy	1946.27145338616310	Eh
Potential Energy	-2179.64165755628983	Eh
Kinetic Energy	1042.70468104315501	Eh
Virial Ratio	2.09037294756911

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.378771939	4.157791739	-0.220980200
y	221.649045328	-222.873352135	-1.224306806
z	-29.812634704	29.734817082	-0.077817622
μ [Debye]			3.168404976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.93697651	Eh
Dispersion correction	-0.10658987	Eh
Final Single Point Energy	-1137.04445889	Eh
CPCM Dielectric	-0.07540535	Eh
Nuclear Repulsion	1517.4084651	Eh
Zero point vibrational energy	0.32271643	Eh


Total enthalpy	-1136.69946197	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03334987	Eh
Rotational entropy	0.01665817	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.07099451	Eh
Final Gibbs free energy	-1136.76692096	Eh

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