C20

Title:	C20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396227
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H18F6AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

46
C20
C	-1.101576	-0.290485	3.492940
H	-0.558179	-1.069978	2.937302
H	-1.259684	-0.688816	4.507757
C	-2.434094	-0.119748	2.900134
C	-3.602380	0.091660	2.570999
H	-4.669594	0.277234	2.533451
C	-0.731826	2.839120	1.965656
H	-0.608446	3.389819	1.030477
H	-1.438095	3.260342	2.686284
C	-0.062093	1.713687	2.255231
C	-0.302371	1.023951	3.580284
H	0.649524	0.799655	4.085326
H	-0.845713	1.716122	4.237918
Au	-2.622071	-0.228632	0.611182
P	-2.149185	-0.564969	-1.630866
C	-3.484101	-1.446682	-2.487823
C	-1.908887	0.977446	-2.553661
C	-0.659692	-1.572254	-1.875010
H	-0.813535	-2.561085	-1.419442
H	-0.455872	-1.691834	-2.949079
H	0.200536	-1.093078	-1.391108
H	-3.647964	-2.423562	-2.010963
H	-3.211200	-1.596982	-3.543219
H	-4.413083	-0.861516	-2.432027
H	-2.837106	1.565766	-2.517948
H	-1.658965	0.754432	-3.601269
H	-1.100751	1.566140	-2.100109
C	0.901295	1.099112	1.292084
C	1.700091	0.013384	1.665726
C	1.034848	1.579020	-0.018556
C	2.588980	-0.586571	0.776596
H	1.642357	-0.394881	2.674008
C	1.915097	1.002596	-0.924742
H	0.441447	2.428516	-0.355594
C	2.689460	-0.087096	-0.518970
N	3.592292	-0.738654	-1.485283
O	4.772394	-0.725408	-1.235211
O	3.079127	-1.242297	-2.456221
C	3.408877	-1.771397	1.253644
F	2.860531	-2.330132	2.334025
F	4.652163	-1.418924	1.578403
F	3.487175	-2.720955	0.314219
C	1.994321	1.566970	-2.330894
F	1.516197	2.810725	-2.378787
F	1.286572	0.842112	-3.202590
F	3.255689	1.605382	-2.771368

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	C11	1.540811
C1	H2	1.100738
C1	H3	1.101599
C1	C4	1.468392
C4	Au14	2.299237
C4	C5	1.232037
C5	Au14	2.214605
C5	H6	1.083879
C7	H9	1.093411
C7	H8	1.092269
C7	C10	1.341266
C10	C11	1.513022
C10	C28	1.494480
C11	H12	1.100673
C11	H13	1.098546
Au14	P15	2.315928
P15	C18	1.814613
P15	C16	1.814881
P15	C17	1.813377
C16	H23	1.100421
C16	H24	1.099336
C16	H22	1.099337
C17	H26	1.099854
C17	H25	1.099539
C17	H27	1.097886
C18	H19	1.099544
C18	H20	1.099757
C18	H21	1.097161
C28	C29	1.398745
C28	C30	1.402115
C29	H32	1.089333
C29	C31	1.393062
C30	H34	1.089662
C30	C33	1.388624
C31	C39	1.517768
C31	C35	1.392143
C33	C43	1.517253
C33	C35	1.397039
C35	N36	1.474244
N36	O38	1.208187
N36	O37	1.206380
C39	F42	1.338025
C39	F40	1.334201
C39	F41	1.332466
C43	F46	1.336616
C43	F44	1.333350
C43	F45	1.336481

Solvation input


CPCM Dielectric	-0.09290054001468Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1938.18139085713210	Eh
Nuclear Repulsion	3357.35823617866754	Eh
Electronic Energy	-5295.44509358761206	Eh
One Electron Energy	-9374.98593030830307	Eh
Two Electron Energy	4079.54083672069100	Eh
Potential Energy	-3773.13426047761823	Eh
Kinetic Energy	1834.95286962048590	Eh
Virial Ratio	2.05625676983082
Dispersion correction	-0.032005616	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1938.18139086	Eh
Final Single Point Energy	-1938.26392361
CPCM Dielectric	-0.09290054	Eh
Nuclear Repulsion	3357.35823618	Eh
Zero point vibrational energy	0.33160698	Eh
Dispersion correction	-0.032005616	Eh


Total enthalpy	-1937.90109521	Eh
Final Gibbs free energy	-1937.99001118	Eh

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