TSCD20

Title:	TSCD20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/374756
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
TSCD20
Au	0.169820	-3.475923	0.132221
C	1.210480	-1.664033	0.076597
C	1.395288	-1.187940	-1.100726
C	1.672585	0.982686	-1.650092
C	2.813782	0.388008	-1.198218
H	3.293876	0.701688	-0.267972
C	1.132675	-1.151753	-2.566796
H	0.227300	-1.731553	-2.797682
H	1.975308	-1.606202	-3.108774
C	0.991723	0.351779	-2.849823
P	-0.989682	-5.485827	0.274216
C	-1.268415	-6.273462	-1.340655
C	-0.134273	-6.738063	1.276535
H	1.567494	-1.217678	1.009809
C	-2.639842	-5.318265	1.018023
H	-3.253047	-4.641488	0.405592
H	-3.131858	-6.300780	1.077561
H	-2.549152	-4.894806	2.028763
H	-1.865966	-5.606210	-1.978550
H	-1.802297	-7.227148	-1.212163
H	-0.302698	-6.460361	-1.832128
H	0.855310	-6.944404	0.843715
H	-0.721428	-7.668373	1.304010
H	0.000175	-6.361884	2.301041
H	3.403606	-0.274689	-1.836864
H	1.455915	0.659345	-3.798170
H	-0.066735	0.638031	-2.881614
C	1.024866	2.101646	-0.925801
C	0.200463	2.991555	-1.619781
C	1.225990	2.298095	0.444272
C	-0.394662	4.071425	-0.974991
H	0.020996	2.856908	-2.687304
C	0.619088	3.353835	1.114278
H	1.854992	1.613197	1.013922
C	-0.182909	4.240020	0.392823
N	-0.823034	5.371318	1.091434
O	-1.621132	5.100033	1.954768
O	-0.499033	6.480607	0.745069
C	-1.256367	5.021276	-1.787713
F	-1.671606	4.443272	-2.915040
F	-0.590494	6.123821	-2.128695
F	-2.344911	5.395142	-1.107535
C	0.850082	3.497567	2.608426
F	1.949753	2.844754	2.986414
F	-0.165914	3.003248	3.315336
F	1.006639	4.777721	2.959166

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	2.090218
Au1	P11	2.324720
C2	C3	1.283319
C2	H14	1.094338
C3	C7	1.489844
C4	C28	1.481961
C4	C5	1.363878
C4	C10	1.516895
C5	H25	1.093128
C5	H6	1.092814
C7	H9	1.100134
C7	C10	1.536418
C7	H8	1.099627
C10	H26	1.099742
C10	H27	1.096943
P11	C15	1.817788
P11	C12	1.818205
P11	C13	1.817818
C12	H21	1.099585
C12	H19	1.099637
C12	H20	1.100480
C13	H23	1.100447
C13	H24	1.099636
C13	H22	1.099629
C15	H16	1.099600
C15	H18	1.099608
C15	H17	1.100436
C28	C30	1.398622
C28	C29	1.397565
C29	H32	1.090845
C29	C31	1.391419
C30	H34	1.090518
C30	C33	1.389901
C31	C35	1.394338
C31	C39	1.518311
C33	C43	1.518715
C33	C35	1.396073
C35	N36	1.475687
N36	O38	1.206428
N36	O37	1.206607
C39	F41	1.332389
C39	F42	1.336917
C39	F40	1.333183
C43	F46	1.336534
C43	F44	1.333535
C43	F45	1.332787

Solvation input


CPCM Dielectric	-0.09095067104707Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1938.19381509863047	Eh
Nuclear Repulsion	3098.27416219708402	Eh
Electronic Energy	-5036.37420156614826	Eh
One Electron Energy	-8857.78831174442530	Eh
Two Electron Energy	3821.41411017827704	Eh
Potential Energy	-3773.17780795953468	Eh
Kinetic Energy	1834.98399286090421	Eh
Virial Ratio	2.05624562537835
Dispersion correction	-0.023420666	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1938.1938151	Eh
Final Single Point Energy	-1938.21752659
CPCM Dielectric	-0.09095067	Eh
Nuclear Repulsion	3098.2741622	Eh
Zero point vibrational energy	0.33023222	Eh
Dispersion correction	-0.023420666	Eh


Total enthalpy	-1937.85742703	Eh
Final Gibbs free energy	-1937.9453511	Eh

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