TSCD3

Title:	TSCD3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374746
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

41
TSCD3
Au	0.269873	-2.340271	0.167335
C	0.968306	-0.395827	-0.164639
C	0.816028	0.015966	-1.366943
C	0.562747	2.218303	-2.099826
C	1.846500	1.847493	-1.828031
H	2.434279	2.344123	-1.052326
C	0.277860	-0.082200	-2.749798
H	-0.520328	-0.838480	-2.780615
H	1.076270	-0.406579	-3.433780
C	-0.215587	1.338256	-3.058765
P	-0.491865	-4.487719	0.621257
C	-2.134143	-4.832443	-0.078698
C	0.592200	-5.792150	-0.033003
H	1.434407	0.154072	0.658139
C	-0.642788	-4.835774	2.398885
H	-1.346341	-4.124819	2.855676
H	-1.008489	-5.861748	2.555684
H	0.338403	-4.721583	2.882038
H	-2.865761	-4.117773	0.325167
H	-2.447331	-5.856889	0.173196
H	-2.099331	-4.721535	-1.172148
H	0.679445	-5.687646	-1.124110
H	0.181092	-6.784588	0.206028
H	1.593423	-5.696909	0.411593
H	2.412131	1.200647	-2.503216
H	-0.053035	1.625300	-4.108503
H	-1.290257	1.419112	-2.852741
C	-0.115745	3.330627	-1.397077
C	-1.231953	3.948818	-1.977484
C	0.346677	3.798972	-0.156937
C	-1.860157	5.021910	-1.347429
H	-1.610358	3.604336	-2.942485
C	-0.296669	4.855535	0.475030
H	1.202452	3.327402	0.328212
C	-1.400009	5.477993	-0.117688
H	-2.719308	5.501966	-1.820758
H	-1.896454	6.313091	0.382680
C	0.172839	5.343507	1.821205
F	-0.737683	5.104514	2.776376
F	0.385535	6.666486	1.817671
F	1.311562	4.760310	2.209221

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	C2	2.092577
Au1	P11	2.323322
C2	H14	1.093893
C2	C3	1.279960
C3	C7	1.487128
C4	C5	1.363596
C4	C28	1.480362
C4	C10	1.516526
C5	H25	1.092805
C5	H6	1.092632
C7	H9	1.100233
C7	C10	1.535137
C7	H8	1.100006
C10	H26	1.100349
C10	H27	1.097223
P11	C15	1.817658
P11	C12	1.818199
P11	C13	1.817909
C12	H19	1.099602
C12	H21	1.099611
C12	H20	1.100467
C13	H24	1.099629
C13	H23	1.100490
C13	H22	1.099567
C15	H16	1.099592
C15	H17	1.100430
C15	H18	1.099642
C28	C29	1.401768
C28	C30	1.403969
C29	C31	1.393964
C29	H32	1.092284
C30	H34	1.090916
C30	C33	1.389101
C31	C35	1.389968
C31	H36	1.092078
C33	C35	1.398616
C33	C38	1.506898
C35	H37	1.092801
C38	F40	1.339972
C38	F41	1.336924
C38	F39	1.341089

Solvation input


CPCM Dielectric	-0.07389350813280Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1397.22029570009590	Eh
Nuclear Repulsion	1910.27996046106546	Eh
Electronic Energy	-3307.42159467764441	Eh
One Electron Energy	-5745.22898647787133	Eh
Two Electron Energy	2437.80739180022692	Eh
Potential Energy	-2694.30341413647011	Eh
Kinetic Energy	1297.08311843637421	Eh
Virial Ratio	2.07720181986829
Dispersion correction	-0.018276157	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1397.2202957	Eh
Final Single Point Energy	-1397.23927044
CPCM Dielectric	-0.07389351	Eh
Nuclear Repulsion	1910.27996046	Eh
Zero point vibrational energy	0.32335507	Eh
Dispersion correction	-0.018276157	Eh


Total enthalpy	-1396.89270506	Eh
Final Gibbs free energy	-1396.96812873	Eh

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