SP_C18

Title:	SP_C18
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/396178
Program:	Orca 6.0.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H26AuNP
Calculation type:	Single point
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

46
SP_C18
C	-1.672190	-1.161757	2.526836
H	-0.855979	-1.722701	2.048746
H	-2.369951	-1.911269	2.931897
C	-2.400191	-0.402978	1.499642
C	-3.127226	0.297883	0.793438
H	-3.927575	0.886856	0.361145
C	-0.696853	2.163217	3.577971
H	-0.113173	3.046255	3.301798
H	-1.587333	2.328329	4.191839
C	-0.334016	0.926152	3.205874
C	-1.144601	-0.267892	3.663554
H	-0.539045	-0.911745	4.322132
H	-1.992447	0.087405	4.266570
Au	-1.405329	-0.078839	-0.548996
P	-0.060388	-0.175161	-2.434338
C	-0.969879	-0.832959	-3.862020
C	0.561624	1.447568	-2.954229
C	1.391995	-1.246938	-2.253986
H	1.074148	-2.255489	-1.953868
H	1.928125	-1.302026	-3.213379
H	2.064980	-0.841186	-1.486712
H	-1.306250	-1.856736	-3.643912
H	-0.316969	-0.844621	-4.747783
H	-1.849033	-0.205636	-4.067045
H	-0.286850	2.098509	-3.210168
H	1.214282	1.336156	-3.832915
H	1.124772	1.908792	-2.131150
C	0.838473	0.676868	2.322255
C	1.580047	-0.512317	2.390741
C	1.248793	1.617632	1.363781
C	2.666289	-0.757408	1.559211
H	1.316546	-1.278900	3.124906
C	2.335434	1.397569	0.527642
H	0.689789	2.551126	1.252084
C	3.074651	0.192117	0.593714
H	3.199958	-1.702208	1.664911
H	2.600001	2.168265	-0.197059
N	4.115258	-0.058544	-0.265777
C	4.513846	0.939243	-1.233517
C	4.821411	-1.319140	-0.199273
H	5.369844	0.563647	-1.806425
H	3.706108	1.171007	-1.951293
H	4.820882	1.884837	-0.753649
H	5.594408	-1.341729	-0.976355
H	5.319200	-1.467590	0.775259
H	4.148788	-2.178486	-0.369975

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	1.469986
C1	C11	1.539309
C1	H3	1.101233
C1	H2	1.099740
C4	Au14	2.300377
C4	C5	1.232278
C5	Au14	2.215621
C5	H6	1.083663
C7	H8	1.093942
C7	C10	1.341804
C7	H9	1.094098
C10	C28	1.489179
C10	C11	1.514021
C11	H12	1.102257
C11	H13	1.099412
Au14	P15	2.317900
P15	C16	1.816080
P15	C17	1.813956
P15	C18	1.814015
C16	H23	1.100456
C16	H24	1.099309
C16	H22	1.099471
C17	H25	1.099608
C17	H27	1.098782
C17	H26	1.100211
C18	H19	1.099215
C18	H21	1.098295
C18	H20	1.100411
C28	C30	1.404305
C28	C29	1.403133
C29	C31	1.389760
C29	H32	1.093655
C30	C33	1.388649
C30	H34	1.093788
C31	H36	1.090239
C31	C35	1.414405
C33	H37	1.090486
C33	C35	1.415599
C35	N38	1.372741
N38	C39	1.446019
N38	C40	1.446436
C39	H43	1.103944
C39	H42	1.105150
C39	H41	1.096371
C40	H45	1.104330
C40	H44	1.096308
C40	H46	1.104553

Solvation input


CPCM Dielectric	-0.07643449390948Eh
Parameters:
Epsilon	8.9300
Refrac	1.4242
Epsilon function type	CPCM

Total SCF energy

	Value	Units
Total Energy	-1195.28055794616762	Eh
Nuclear Repulsion	1956.88345339906186	Eh
Electronic Energy	-3152.08246220399542	Eh
One Electron Energy	-5552.35584175937674	Eh
Two Electron Energy	2400.27337955538133	Eh
Potential Energy	-2295.56150400722981	Eh
Kinetic Energy	1100.28094606106197	Eh
Virial Ratio	2.08634123150564
Dispersion correction	-0.028372131	Eh

Population analysis

Loewdin

Mulliken atomic charges

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1195.28055795	Eh
Final Single Point Energy	-1195.30893008
CPCM Dielectric	-0.07643449	Eh
Nuclear Repulsion	1956.8834534	Eh
Dispersion correction	-0.028372131	Eh

Report data

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