TSEF10

Title:	TSEF10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485068
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
TSEF10
Au	-0.017519	-1.586537	0.226808
C	1.235731	0.749987	0.790513
C	0.069051	0.350751	1.059947
C	0.463246	2.984673	1.622939
C	1.772656	2.670931	1.780339
H	2.103353	2.135114	2.662754
C	-1.064527	1.032680	1.729535
H	-1.581172	0.373257	2.427462
H	-1.784161	1.323263	0.959414
C	-0.536137	2.293742	2.482046
P	-0.245352	-3.696709	-0.635718
C	0.271447	-3.830179	-2.363773
C	0.715635	-4.946962	0.249776
H	2.192579	0.680957	0.306546
C	-1.952506	-4.292366	-0.600283
H	-2.584920	-3.619182	-1.181771
H	-2.004260	-5.298368	-1.023116
H	-2.310122	-4.311270	0.430749
H	-0.323264	-3.148768	-2.974712
H	0.130296	-4.854609	-2.716246
H	1.324342	-3.556149	-2.450855
H	1.775434	-4.689764	0.205544
H	0.558551	-5.928000	-0.204742
H	0.401493	-4.974272	1.294684
H	2.538919	3.105185	1.148095
H	-1.393776	2.924616	2.714206
H	-0.068749	1.973514	3.413486
C	-0.013050	3.833943	0.502829
C	-1.129619	4.653725	0.660606
C	0.654080	3.827720	-0.727469
C	-1.552070	5.461943	-0.389362
H	-1.659445	4.686004	1.605123
C	0.232980	4.620841	-1.787123
H	1.507126	3.172867	-0.869665
C	-0.880415	5.444606	-1.602036
H	-2.413651	6.107520	-0.256437
H	-1.222179	6.072440	-2.419452
C	0.952455	4.595494	-3.110835
H	0.270794	4.316718	-3.919008
H	1.357119	5.582715	-3.350727
H	1.778271	3.881811	-3.096984

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	2.110616
Au1	P11	2.291001
C2	C3	1.262191
C2	H14	1.074499
C3	C7	1.482692
C4	C5	1.355641
C4	C28	1.484171
C4	C10	1.488024
C5	H25	1.084190
C5	H6	1.084028
C7	H8	1.090350
C7	H9	1.093343
C7	C10	1.560688
C10	H27	1.090219
C10	H26	1.089699
P11	C15	1.808435
P11	C13	1.808515
P11	C12	1.808610
C12	H20	1.092528
C12	H21	1.091450
C12	H19	1.091443
C13	H24	1.091450
C13	H23	1.092565
C13	H22	1.091458
C15	H16	1.091445
C15	H17	1.092477
C15	H18	1.091455
C28	C29	1.394153
C28	C30	1.399548
C29	H32	1.083453
C29	C31	1.390724
C30	C33	1.388968
C30	H34	1.084776
C31	H36	1.084786
C31	C35	1.386362
C33	C38	1.506818
C33	C35	1.397317
C35	H37	1.085885
C38	H40	1.093575
C38	H39	1.093399
C38	H41	1.091562

Solvation input


CPCM Dielectric	-0.07158764429254Eh
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

Total SCF energy

	Value	Units
Total Energy	-1101.02195641814501	Eh
Nuclear Repulsion	1524.03203749763065	Eh
Electronic Energy	-2624.97557859199924	Eh
One Electron Energy	-4562.27571196065674	Eh
Two Electron Energy	1937.30013336865750	Eh
Potential Energy	-2108.30292088328997	Eh
Kinetic Energy	1007.28096446514508	Eh
Virial Ratio	2.09306340063993

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-4.778114438	5.072513503	0.294399065
y	227.297761309	-228.970075411	-1.672314102
z	-34.117963766	34.078868783	-0.039094983
μ [Debye]			4.317192597

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.02195642	Eh
Dispersion correction	-0.11001662	Eh
Final Single Point Energy	-1101.13222364	Eh
CPCM Dielectric	-0.07158764	Eh
Nuclear Repulsion	1524.0320375	Eh
Zero point vibrational energy	0.34608445	Eh


Total enthalpy	-1100.76338735	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03474928	Eh
Rotational entropy	0.01665284	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.0723823	Eh
Final Gibbs free energy	-1100.83576965	Eh

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