F7

Title:	F7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484897
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

42
F7
C	-1.356225	-0.905988	0.569409
H	-0.516788	-1.545095	0.862506
H	-1.997325	-1.510157	-0.076300
C	-0.846706	0.307974	-0.160844
C	-0.878988	1.497112	0.441906
H	-0.509967	2.398074	-0.039815
C	-1.384582	1.750878	1.876461
H	-0.750757	2.490103	2.357229
H	-2.403668	2.153148	1.827244
C	-1.435968	0.457934	2.583346
C	-2.202285	-0.549135	1.835049
H	-2.441122	-1.446089	2.398072
H	-3.125278	-0.083372	1.482117
Au	-0.098817	0.065967	-2.070549
P	0.734643	-0.203783	-4.206046
C	-0.184039	0.700883	-5.480424
C	2.449645	0.347406	-4.410092
C	0.740564	-1.920737	-4.787925
H	-0.279522	-2.309726	-4.782580
H	1.145907	-1.977261	-5.800977
H	1.350763	-2.529552	-4.117936
H	-1.222408	0.363759	-5.487761
H	0.260923	0.529989	-6.463611
H	-0.164587	1.768559	-5.253284
H	2.521998	1.408365	-4.162969
H	2.779419	0.190632	-5.439884
H	3.095149	-0.214405	-3.732154
C	-0.714889	0.173594	3.764862
C	-0.671304	-1.142470	4.288686
C	-0.002199	1.185973	4.459525
C	0.052997	-1.424151	5.421107
H	-1.197801	-1.946262	3.793392
C	0.705901	0.899072	5.598602
H	-0.020429	2.206961	4.105098
C	0.750488	-0.412832	6.100541
H	0.086058	-2.437693	5.804227
H	1.234474	1.695250	6.106611
C	1.497383	-0.775032	7.313503
C	2.166339	0.076263	8.088682
H	1.476906	-1.830274	7.570687
H	2.689402	-0.281828	8.968914
H	2.218285	1.140708	7.886733

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	H2	1.094997
C1	H3	1.092231
C1	C11	1.563652
C1	C4	1.505517
C4	C5	1.333566
C4	Au14	2.065158
C5	C7	1.542067
C5	H6	1.086262
C7	H8	1.085968
C7	H9	1.096713
C7	C10	1.474460
C10	C28	1.413076
C10	C11	1.470163
C11	H13	1.092434
C11	H12	1.085617
Au14	P15	2.308196
P15	C17	1.812919
P15	C18	1.812884
P15	C16	1.812853
C16	H24	1.091743
C16	H22	1.091749
C16	H23	1.092636
C17	H25	1.091759
C17	H26	1.092612
C17	H27	1.091745
C18	H20	1.092599
C18	H21	1.091734
C18	H19	1.091749
C28	C29	1.417151
C28	C30	1.419646
C29	H32	1.081017
C29	C31	1.373439
C30	H34	1.080910
C30	C33	1.371574
C31	H36	1.084039
C31	C35	1.403884
C33	H37	1.082295
C33	C35	1.405355
C35	C38	1.469802
C38	H40	1.086323
C38	C39	1.331581
C39	H42	1.084677
C39	H41	1.084727

Solvation input


CPCM Dielectric	-0.07304504172340Eh
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

Total SCF energy

	Value	Units
Total Energy	-1139.16025539031079	Eh
Nuclear Repulsion	1555.30900008319554	Eh
Electronic Energy	-2694.38811919565842	Eh
One Electron Energy	-4676.06714308561550	Eh
Two Electron Energy	1981.67902388995708	Eh
Potential Energy	-2183.87411100267764	Eh
Kinetic Energy	1044.71385561236707	Eh
Virial Ratio	2.09040408459270

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	15.800482514	-15.770653505	0.029829008
y	-9.069562654	8.791785372	-0.277777282
z	299.058661804	-295.938419643	3.120242161
μ [Debye]			7.962752194

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1139.16025539	Eh
Dispersion correction	-0.11167216	Eh
Final Single Point Energy	-1139.27269435	Eh
CPCM Dielectric	-0.07304504	Eh
Nuclear Repulsion	1555.30900008	Eh
Zero point vibrational energy	0.35584801	Eh


Total enthalpy	-1138.89393284	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03510344	Eh
Rotational entropy	0.01690265	Eh
Translational entropy	0.02101804	Eh
Final entropy	0.07302413	Eh
Final Gibbs free energy	-1138.96695697	Eh

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