SP_TSCD24

Title:	SP_TSCD24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396119
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H19F6AuP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

44
SP_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	-0.08147431796364Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1735.49059113891326	Eh
Nuclear Repulsion	2534.38367042214350	Eh
Electronic Energy	-4269.78973843850599	Eh
One Electron Energy	-7458.58647131483303	Eh
Two Electron Energy	3188.79673287632704	Eh
Potential Energy	-3374.69474648217420	Eh
Kinetic Energy	1639.20415534326116	Eh
Virial Ratio	2.05873974604188
Dispersion correction	-0.020617897	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1735.49059114	Eh
Final Single Point Energy	-1735.51120904
CPCM Dielectric	-0.08147432	Eh
Nuclear Repulsion	2534.38367042	Eh
Dispersion correction	-0.020617897	Eh

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