E9

Title:	E9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484881
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
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	-0.09138186989498Eh
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	-1153.99243655831992	Eh
Nuclear Repulsion	1699.69446212696653	Eh
Electronic Energy	-2853.59311933916888	Eh
One Electron Energy	-4981.70483457113005	Eh
Two Electron Energy	2128.11171523196117	Eh
Potential Energy	-2213.64387789161992	Eh
Kinetic Energy	1059.65144133330023	Eh
Virial Ratio	2.08903021460181

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	207.745661648	-211.033664156	-3.288002508
y	21.601297350	-21.403355311	0.197942039
z	1.020913072	-0.440150297	0.580762775
μ [Debye]			8.501707124

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1153.99243656	Eh
Dispersion correction	-0.1153225	Eh
Final Single Point Energy	-1154.10763885	Eh
CPCM Dielectric	-0.09138187	Eh
Nuclear Repulsion	1699.69446213	Eh
Zero point vibrational energy	0.31789409	Eh


Total enthalpy	-1153.76629794	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03573687	Eh
Rotational entropy	0.01645807	Eh
Translational entropy	0.02101484	Eh
Final entropy	0.07320978	Eh
Final Gibbs free energy	-1153.83950772	Eh

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