D20

Title:	D20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396201
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
D20
Au	-0.365756	-4.323697	0.038375
C	-1.048713	-2.392243	-0.107013
C	-0.359429	-1.311551	-0.499407
C	0.232330	0.998501	-0.427475
C	-0.911851	0.100753	-0.591906
H	-1.196017	0.313386	-1.653898
C	1.096060	-1.195909	-0.906559
H	1.196505	-1.280039	-2.002577
H	1.735308	-1.964129	-0.452346
C	1.480700	0.221055	-0.471028
P	0.403164	-6.531972	0.197824
C	-0.375315	-7.679594	-0.983672
C	2.190624	-6.710073	-0.108114
H	-2.102283	-2.181326	0.141406
C	0.140919	-7.307214	1.825431
H	-0.933380	-7.316234	2.060997
H	0.521312	-8.339928	1.828565
H	0.663212	-6.726612	2.599922
H	-1.460551	-7.710257	-0.807394
H	0.039296	-8.692914	-0.871183
H	-0.198524	-7.327774	-2.010645
H	2.429699	-6.345064	-1.117804
H	2.496718	-7.763758	-0.022647
H	2.752482	-6.109435	0.622133
H	-1.804395	0.342216	0.003241
H	1.786155	0.229864	0.601324
H	2.304716	0.706380	-1.013122
C	0.153262	2.427550	-0.247099
C	-1.097405	3.062269	-0.146350
C	1.325885	3.200783	-0.180480
C	-1.183362	4.437776	0.006868
H	-2.019284	2.481284	-0.184698
C	1.258818	4.575398	-0.011924
H	2.305690	2.729982	-0.266212
C	0.000675	5.175821	0.076906
N	-0.078360	6.642397	0.249219
O	-0.563211	7.266241	-0.659849
O	0.350538	7.086057	1.283691
C	-2.555253	5.090265	0.080773
F	-3.484536	4.199757	0.418434
F	-2.907520	5.616301	-1.089705
F	-2.577063	6.065455	0.992492
C	2.550648	5.374207	0.067371
F	3.557576	4.696203	-0.478166
F	2.881589	5.643562	1.327743
F	2.441605	6.533523	-0.586321

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	2.053797
Au1	P11	2.343745
C2	C3	1.340515
C2	H14	1.102818
C3	C5	1.519319
C3	C7	1.515782
C4	C28	1.442556
C4	C10	1.471308
C4	C5	1.463605
C5	H6	1.119728
C5	H25	1.099609
C7	C10	1.531477
C7	H8	1.103822
C7	H9	1.097775
C10	H26	1.115042
C10	H27	1.099276
P11	C13	1.822178
P11	C15	1.821779
P11	C12	1.821812
C12	H21	1.099866
C12	H20	1.100624
C12	H19	1.099887
C13	H24	1.099869
C13	H23	1.100568
C13	H22	1.099937
C15	H16	1.099860
C15	H18	1.099875
C15	H17	1.100548
C28	C30	1.406191
C28	C29	1.406125
C29	C31	1.386681
C29	H32	1.090355
C30	C33	1.386534
C30	H34	1.090423
C31	C39	1.520950
C31	C35	1.396982
C33	C43	1.520923
C33	C35	1.396897
C35	N36	1.478778
N36	O37	1.204436
N36	O38	1.204541
C39	F42	1.335179
C39	F40	1.330634
C39	F41	1.330723
C43	F45	1.330643
C43	F46	1.335372
C43	F44	1.330866

Solvation input


CPCM Dielectric	-0.10359821329685Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1938.22496757040312	Eh
Nuclear Repulsion	3005.22770141541059	Eh
Electronic Energy	-4943.34487271981379	Eh
One Electron Energy	-8670.19457177878212	Eh
Two Electron Energy	3726.84969905896787	Eh
Potential Energy	-3773.19928264647024	Eh
Kinetic Energy	1834.97431507606734	Eh
Virial Ratio	2.05626817315427
Dispersion correction	-0.022384562	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1938.22496757	Eh
Final Single Point Energy	-1938.24736386
CPCM Dielectric	-0.10359821	Eh
Nuclear Repulsion	3005.22770142	Eh
Zero point vibrational energy	0.33110436	Eh
Dispersion correction	-0.022384562	Eh


Total enthalpy	-1937.88649646	Eh
Final Gibbs free energy	-1937.97366065	Eh

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