TSCD24

Title:	TSCD24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396094
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Geometry optimization TS
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

44
TSCD24
Au	0.128842	-3.065595	0.156302
C	1.052563	-1.208899	0.418013
C	1.510428	-0.679155	-0.655192
C	1.851262	1.548716	-1.044864
C	2.846791	0.966841	-0.318612
H	3.055752	1.266901	0.711403
C	1.647203	-0.574567	-2.133717
H	0.857007	-1.165520	-2.619521
H	2.618891	-0.983160	-2.448900
C	1.532659	0.935508	-2.395760
P	-0.904891	-5.138587	-0.031829
C	-2.370046	-5.128668	-1.107872
C	0.181302	-6.428426	-0.710959
H	1.139733	-0.794596	1.426962
C	-1.486472	-5.788132	1.563267
H	-2.212517	-5.088924	2.002730
H	-1.964543	-6.769458	1.424126
H	-0.635804	-5.892580	2.252166
H	-3.108528	-4.412410	-0.719569
H	-2.820945	-6.131766	-1.146359
H	-2.080650	-4.821124	-2.123143
H	0.511272	-6.138774	-1.719094
H	-0.355172	-7.387785	-0.764739
H	1.066657	-6.541609	-0.068864
H	3.598945	0.327580	-0.788096
H	2.218199	1.285636	-3.181314
H	0.510484	1.196054	-2.697735
C	1.003597	2.636507	-0.504696
C	0.422049	3.557791	-1.383896
C	0.779064	2.775682	0.871152
C	-0.343297	4.611161	-0.891610
H	0.580702	3.467378	-2.459857
C	-0.007580	3.817788	1.349221
H	1.201013	2.058213	1.576698
C	-0.568031	4.748275	0.475548
H	-1.178090	5.570696	0.858385
C	-0.273390	3.968522	2.826532
F	0.165086	5.148165	3.283424
F	0.320664	3.015491	3.549972
F	-1.584382	3.913193	3.094944
C	-0.959167	5.619032	-1.830396
F	-0.620433	6.869796	-1.493964
F	-0.580147	5.430219	-3.097097
F	-2.296967	5.559726	-1.802312

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	2.324068
Au1	C2	2.090233
C2	H14	1.094177
C2	C3	1.281420
C3	C7	1.488517
C4	C5	1.362754
C4	C28	1.481083
C4	C10	1.517383
C5	H6	1.092992
C5	H25	1.093072
C7	C10	1.536917
C7	H9	1.100212
C7	H8	1.099837
C10	H26	1.099841
C10	H27	1.097231
P11	C13	1.817888
P11	C15	1.817822
P11	C12	1.817869
C12	H21	1.099595
C12	H19	1.099618
C12	H20	1.100453
C13	H24	1.099523
C13	H22	1.099597
C13	H23	1.100485
C15	H18	1.099603
C15	H16	1.099619
C15	H17	1.100415
C28	C30	1.400979
C28	C29	1.399984
C29	H32	1.091347
C29	C31	1.392009
C30	H34	1.091145
C30	C33	1.390447
C31	C35	1.392274
C31	C41	1.508781
C33	C35	1.393993
C33	C37	1.508583
C35	H36	1.093212
C37	F38	1.338869
C37	F40	1.339331
C37	F39	1.335864
C41	F42	1.338782
C41	F44	1.339408
C41	F43	1.335604

Solvation input


CPCM Dielectric	-0.07905355044395Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1733.92568401307426	Eh
Nuclear Repulsion	2526.76686322024580	Eh
Electronic Energy	-4260.61035797905242	Eh
One Electron Energy	-7440.44843266021962	Eh
Two Electron Energy	3179.83807468116720	Eh
Potential Energy	-3365.76219529936316	Eh
Kinetic Energy	1631.83651128628890	Eh
Virial Ratio	2.06256090730947
Dispersion correction	-0.020617897	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1733.92568401	Eh
Final Single Point Energy	-1733.94757735
CPCM Dielectric	-0.07905355	Eh
Nuclear Repulsion	2526.76686322	Eh
Zero point vibrational energy	0.32719837	Eh
Dispersion correction	-0.020617897	Eh


Total enthalpy	-1733.59201019	Eh
Final Gibbs free energy	-1733.67575391	Eh

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