SP_E9

Title:	SP_E9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484973
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_E9
C	-0.390081	-1.297526	2.828567
H	0.220215	-1.789998	2.069429
H	-0.716684	-2.064572	3.535290
C	-1.596752	-0.741038	2.202170
C	-2.659375	-0.250509	1.856507
H	-3.659819	0.123631	1.755686
C	0.431406	2.133769	2.779550
H	0.774481	2.944746	2.146477
H	-0.288644	2.379343	3.553275
C	0.886021	0.888577	2.645544
C	0.406987	-0.207722	3.564682
H	1.248587	-0.694928	4.061475
H	-0.219872	0.229222	4.343171
Au	-1.452611	-0.121936	-0.013780
P	-0.906388	0.146668	-2.219597
C	-2.324547	-0.219847	-3.278503
C	-0.391192	1.814707	-2.679288
C	0.403275	-0.969675	-2.765604
H	0.079749	-2.000991	-2.614311
H	0.608148	-0.801991	-3.825504
H	1.308119	-0.791515	-2.184770
H	-2.657688	-1.243643	-3.101104
H	-2.037901	-0.104175	-4.326419
H	-3.140839	0.466003	-3.045657
H	-1.186238	2.518638	-2.427324
H	-0.198923	1.850766	-3.754129
H	0.513729	2.090373	-2.138730
C	1.859942	0.534080	1.575132
C	2.795094	-0.487981	1.760568
C	1.853458	1.221815	0.356977
C	3.713552	-0.803004	0.772343
H	2.822439	-1.041986	2.690468
C	2.770708	0.924647	-0.634515
H	1.113725	1.992825	0.180232
C	3.702369	-0.092469	-0.426323
H	4.437789	-1.593921	0.927142
H	2.761282	1.463828	-1.574181
C	4.638911	-0.423162	-1.467485
N	5.379904	-0.689277	-2.306270

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	1.537809
C1	H2	1.091458
C1	C4	1.469050
C1	H3	1.092926
C4	Au14	2.305320
C4	C5	1.220356
C5	Au14	2.229525
C5	H6	1.072862
C7	C10	1.332342
C7	H8	1.084512
C7	H9	1.085094
C10	C11	1.508695
C10	C28	1.489957
C11	H12	1.092000
C11	H13	1.090833
Au14	P15	2.288261
P15	C17	1.805297
P15	C16	1.807426
P15	C18	1.805426
C16	H22	1.091151
C16	H24	1.091302
C16	H23	1.092554
C17	H25	1.091377
C17	H26	1.092498
C17	H27	1.089531
C18	H19	1.091408
C18	H21	1.089886
C18	H20	1.092465
C28	C30	1.398901
C28	C29	1.397678
C29	C31	1.385422
C29	H32	1.082767
C30	H34	1.083005
C30	C33	1.383009
C31	C35	1.393480
C31	H36	1.083527
C33	C35	1.394941
C33	H37	1.083410
C35	C38	1.438919
C38	N39	1.150412

Solvation input


CPCM Dielectric	-0.09271857472354Eh
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	-1154.02003398095280	Eh
Nuclear Repulsion	1711.75830605136980	Eh
Electronic Energy	-2865.68308271351407	Eh
One Electron Energy	-5005.53391639210440	Eh
Two Electron Energy	2139.85083367859033	Eh
Potential Energy	-2214.03124428797582	Eh
Kinetic Energy	1060.01121030702279	Eh
Virial Ratio	2.08868663157506

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	207.745661648	-211.046647198	-3.300985550
y	21.601297350	-21.400147021	0.201150329
z	1.020913072	-0.418056299	0.602856773
μ [Debye]			8.544526601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1154.02003398	Eh
Dispersion correction	-0.1153225	Eh
Final Single Point Energy	-1154.13535648	Eh
CPCM Dielectric	-0.09271857	Eh
Nuclear Repulsion	1711.75830605	Eh

Report data

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