E6

Title:	E6
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484878
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
E6
C	-2.740213	-1.084643	-0.953692
H	-2.046367	-1.653531	-0.333112
H	-3.248404	-1.794941	-1.610032
C	-1.975776	-0.156288	-1.798377
C	-1.491785	0.681342	-2.541828
H	-1.261599	1.415252	-3.289367
C	-3.630650	2.042883	0.574407
H	-3.227649	2.870031	1.149530
H	-4.453126	2.258959	-0.100158
C	-3.155332	0.804296	0.698570
C	-3.764824	-0.333341	-0.085701
H	-4.217488	-1.066183	0.587692
H	-4.559465	0.059752	-0.721633
Au	0.253419	0.091255	-1.272020
P	2.387308	-0.173216	-0.495301
C	3.510338	-0.697753	-1.810389
C	3.108864	1.340792	0.172619
C	2.534972	-1.434300	0.788158
H	2.226377	-2.397034	0.376676
H	3.573438	-1.495293	1.121999
H	1.891464	-1.189181	1.631590
H	3.169618	-1.649518	-2.221267
H	4.519733	-0.812983	-1.408347
H	3.517185	0.050760	-2.604570
H	3.153158	2.091944	-0.618300
H	4.117492	1.137016	0.539406
H	2.489539	1.718583	0.985209
C	-1.995808	0.496802	1.578394
C	-1.912392	-0.712771	2.278838
C	-0.950562	1.404844	1.729348
C	-0.843363	-0.988600	3.110750
H	-2.702897	-1.449357	2.185281
C	0.129219	1.147624	2.568495
H	-0.968597	2.336254	1.173920
C	0.186492	-0.057129	3.263016
H	-0.788108	-1.926272	3.652910
H	0.915152	1.884589	2.661189
O	1.208359	-0.423899	4.081935
C	2.295083	0.488603	4.223350
H	2.782281	0.674057	3.261235
H	1.961300	1.435663	4.657218
H	3.001591	0.009725	4.900078

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	1.469592
C1	H2	1.090952
C1	C11	1.538730
C1	H3	1.092503
C4	C5	1.220078
C4	Au14	2.303831
C5	H6	1.072578
C5	Au14	2.237488
C7	H8	1.085058
C7	C10	1.332457
C7	H9	1.085446
C10	C28	1.487662
C10	C11	1.510225
C11	H13	1.091048
C11	H12	1.093353
Au14	P15	2.286202
P15	C18	1.805382
P15	C16	1.807150
P15	C17	1.805265
C16	H24	1.091349
C16	H22	1.091223
C16	H23	1.092609
C17	H27	1.089308
C17	H25	1.091670
C17	H26	1.092423
C18	H21	1.088836
C18	H20	1.092512
C18	H19	1.091515
C28	C30	1.392791
C28	C29	1.400231
C29	C31	1.382383
C29	H32	1.084532
C30	C33	1.391494
C30	H34	1.084597
C31	C35	1.396934
C31	H36	1.084536
C33	C35	1.391786
C33	H37	1.081388
C35	O38	1.359912
O38	C39	1.426053
C39	H40	1.094267
C39	H41	1.093881
C39	H42	1.089238

Solvation input


CPCM Dielectric	-0.07875635341296Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1176.28766288917336	Eh
Nuclear Repulsion	1806.48479509404820	Eh
Electronic Energy	-2982.69000795116790	Eh
One Electron Energy	-5227.92255695687527	Eh
Two Electron Energy	2245.23254900570737	Eh
Potential Energy	-2258.13872782204362	Eh
Kinetic Energy	1081.85106493287026	Eh
Virial Ratio	2.08729168091373

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-23.959102539	25.876673219	1.917570681
y	1.114790175	-1.252320027	-0.137529852
z	201.049081324	-202.393679226	-1.344597902
μ [Debye]			5.963176905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1176.28766289	Eh
Dispersion correction	-0.11868937	Eh
Final Single Point Energy	-1176.40686518	Eh
CPCM Dielectric	-0.07875635	Eh
Nuclear Repulsion	1806.48479509	Eh
Zero point vibrational energy	0.35212435	Eh


Total enthalpy	-1176.03061262	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03664058	Eh
Rotational entropy	0.01639166	Eh
Translational entropy	0.02103039	Eh
Final entropy	0.07406264	Eh
Final Gibbs free energy	-1176.10467526	Eh

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