TSFG10

Title:	TSFG10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485092
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
TSFG10
C	-0.852540	-1.058639	0.535610
H	-0.868996	-1.960087	-0.077931
H	-1.899778	-0.772094	0.693945
C	-0.113434	0.071338	-0.153158
C	0.340519	1.034294	0.655253
H	0.877563	1.898775	0.275871
C	0.096899	1.049506	2.146371
H	0.834180	1.658656	2.670390
H	-0.874240	1.532695	2.362844
C	-0.029953	-0.277784	2.787975
C	-0.220468	-1.423374	1.881934
H	0.815753	-1.761243	1.697713
H	-0.737239	-2.250644	2.363622
Au	0.127618	0.085457	-2.198711
P	0.390474	0.100623	-4.493061
C	-0.768823	1.187794	-5.366040
C	2.026265	0.648483	-5.051380
C	0.165535	-1.517951	-5.278853
H	-0.839906	-1.887469	-5.067856
H	0.304027	-1.438879	-6.359790
H	0.890689	-2.224505	-4.870319
H	-1.792297	0.871522	-5.155099
H	-0.590733	1.148068	-6.443332
H	-0.640337	2.213337	-5.014193
H	2.211508	1.662545	-4.691678
H	2.081019	0.634052	-6.142528
H	2.791028	-0.013477	-4.640395
C	0.046831	-0.425946	4.203029
C	0.045771	-1.707487	4.793860
C	0.134405	0.711739	5.041044
C	0.147211	-1.834132	6.164407
H	-0.014874	-2.598579	4.184654
C	0.207988	0.591915	6.414181
H	0.126000	1.704202	4.609467
C	0.220848	-0.697451	6.961683
H	0.161466	-2.817195	6.619618
C	0.278915	1.799210	7.309751
H	0.288778	-0.808896	8.039825
H	-0.567619	1.815009	8.001064
H	1.193276	1.781002	7.908407
H	0.265939	2.721073	6.726378

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

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C4	1.515760
C1	C11	1.531383
C1	H3	1.097217
C1	H2	1.090556
C4	Au14	2.059755
C4	C5	1.336745
C5	H6	1.086128
C5	C7	1.510965
C7	H9	1.106094
C7	C10	1.479678
C7	H8	1.090524
C10	C28	1.424860
C10	C11	1.472950
C11	H13	1.087865
C11	H12	1.105372
Au14	P15	2.309408
P15	C18	1.813243
P15	C17	1.813197
P15	C16	1.813285
C16	H24	1.091807
C16	H22	1.091798
C16	H23	1.092635
C17	H26	1.092616
C17	H25	1.091798
C17	H27	1.091770
C18	H20	1.092638
C18	H21	1.091772
C18	H19	1.091776
C28	C30	1.415721
C28	C29	1.411180
C29	H32	1.081136
C29	C31	1.380119
C30	C33	1.380318
C30	H34	1.082272
C31	C35	1.390365
C31	H36	1.083436
C33	C37	1.504871
C33	C35	1.400853
C35	H38	1.086013
C37	H41	1.091020
C37	H40	1.093058
C37	H39	1.093061

Solvation input


CPCM Dielectric	-0.07303964540537Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200

Total SCF energy

	Value	Units
Total Energy	-1101.05128486923263	Eh
Nuclear Repulsion	1476.07785790393018	Eh
Electronic Energy	-2577.04773115963917	Eh
One Electron Energy	-4467.37331152729257	Eh
Two Electron Energy	1890.32558036765340	Eh
Potential Energy	-2107.81864567777575	Eh
Kinetic Energy	1006.76736080854323	Eh
Virial Ratio	2.09365015964062

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	2.364450522	-2.336279709	0.028170813
y	-12.203405837	11.599356925	-0.604048912
z	292.209130036	-288.327015015	3.882115021
μ [Debye]			9.986544727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.05128487	Eh
Dispersion correction	-0.10706236	Eh
Final Single Point Energy	-1101.15861384	Eh
CPCM Dielectric	-0.07303965	Eh
Nuclear Repulsion	1476.0778579	Eh
Zero point vibrational energy	0.34869105	Eh


Total enthalpy	-1100.78814376	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0323401	Eh
Rotational entropy	0.01665107	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.06997134	Eh
Final Gibbs free energy	-1100.85560428	Eh

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