E18

Title:	E18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484867
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
E18
C	-1.673832	-1.177527	2.491841
H	-0.866375	-1.702644	1.979957
H	-2.353244	-1.934403	2.891221
C	-2.421138	-0.375924	1.513198
C	-3.130803	0.345528	0.831581
H	-3.892784	0.963408	0.397863
C	-0.726282	2.126892	3.490930
H	-0.168543	3.006958	3.188548
H	-1.607547	2.284542	4.104532
C	-0.344579	0.896158	3.146054
C	-1.128452	-0.300150	3.632173
H	-0.504109	-0.939044	4.262442
H	-1.960711	0.048267	4.245518
Au	-1.381340	-0.028190	-0.511626
P	-0.048203	-0.151137	-2.364648
C	-0.948084	-0.794633	-3.793622
C	0.613726	1.442899	-2.893449
C	1.360931	-1.257568	-2.143626
H	0.993811	-2.262830	-1.928874
H	1.964251	-1.274649	-3.053994
H	1.962367	-0.914464	-1.304204
H	-1.326734	-1.792465	-3.565976
H	-0.279707	-0.844942	-4.656495
H	-1.789446	-0.138255	-4.021885
H	-0.216025	2.107622	-3.141126
H	1.245584	1.305618	-3.773883
H	1.195183	1.886803	-2.085997
C	0.829960	0.653053	2.269421
C	1.596080	-0.509787	2.368775
C	1.224166	1.585928	1.306284
C	2.714498	-0.723310	1.578490
H	1.328573	-1.274949	3.089642
C	2.343253	1.396127	0.514547
H	0.632101	2.483038	1.159182
C	3.132540	0.236650	0.638548
H	3.265379	-1.645780	1.701918
H	2.593880	2.152549	-0.216173
N	4.257098	0.042104	-0.141357
C	4.476027	0.919097	-1.279831
C	4.816414	-1.297017	-0.232566
H	5.411171	0.637869	-1.762192
H	3.668853	0.857457	-2.022216
H	4.569917	1.958552	-0.958054
H	5.686763	-1.268403	-0.886636
H	5.150385	-1.649549	0.745628
H	4.099399	-2.024322	-0.637741

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	C4	1.469277
C1	C11	1.538696
C1	H3	1.092688
C1	H2	1.090761
C4	Au14	2.302610
C4	C5	1.220131
C5	Au14	2.237072
C5	H6	1.072615
C7	H8	1.084907
C7	C10	1.333920
C7	H9	1.085352
C10	C28	1.485640
C10	C11	1.510603
C11	H12	1.093265
C11	H13	1.090982
Au14	P15	2.286058
P15	C16	1.807163
P15	C17	1.805196
P15	C18	1.805187
C16	H23	1.092615
C16	H24	1.091250
C16	H22	1.091269
C17	H25	1.091644
C17	H27	1.089551
C17	H26	1.092362
C18	H19	1.091534
C18	H20	1.092271
C18	H21	1.088152
C28	C30	1.397600
C28	C29	1.396069
C29	C31	1.386002
C29	H32	1.084750
C30	C33	1.383917
C30	H34	1.084890
C31	H36	1.081506
C31	C35	1.407044
C33	H37	1.081175
C33	C35	1.408097
C35	N38	1.382292
N38	C39	1.453675
N38	C40	1.454097
C39	H43	1.092164
C39	H42	1.098392
C39	H41	1.089154
C40	H45	1.092098
C40	H44	1.089098
C40	H46	1.098749

Solvation input


CPCM Dielectric	-0.07716088007198Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM
Radii (Å):
C	1.8500
H	1.2000
Au	2.1700
P	2.1200
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1195.76025552085616	Eh
Nuclear Repulsion	1956.88345339906186	Eh
Electronic Energy	-3152.56141649287565	Eh
One Electron Energy	-5551.64447315364851	Eh
Two Electron Energy	2399.08305666077285	Eh
Potential Energy	-2296.85450176989798	Eh
Kinetic Energy	1101.09424624904182	Eh
Virial Ratio	2.08597448365051

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	225.772253159	-226.136185152	-0.363931993
y	12.000264951	-12.950821562	-0.950556611
z	67.415518609	-69.814577593	-2.399058984
μ [Debye]			6.624048665

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.76025552	Eh
Dispersion correction	-0.12854759	Eh
Final Single Point Energy	-1195.88929323	Eh
CPCM Dielectric	-0.07716088	Eh
Nuclear Repulsion	1956.8834534	Eh
Zero point vibrational energy	0.39263875	Eh


Total enthalpy	-1195.47073521	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0399594	Eh
Rotational entropy	0.0165414	Eh
Translational entropy	0.02107005	Eh
Final entropy	0.07757086	Eh
Final Gibbs free energy	-1195.54830607	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License