E4

Title:	E4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484876
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H20F3AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
E4
C	-2.774153	-1.299829	-1.295047
H	-2.125961	-1.766888	-0.551370
H	-3.413862	-2.082382	-1.710720
C	-1.956002	-0.775439	-2.396743
C	-1.432362	-0.317191	-3.399260
H	-1.161204	0.029377	-4.377619
C	-2.879692	2.155411	-0.597929
H	-2.322960	2.988182	-0.182382
H	-3.517285	2.362498	-1.451201
C	-2.817979	0.929766	-0.078847
C	-3.637122	-0.192013	-0.668190
H	-4.264784	-0.656273	0.095290
H	-4.302189	0.215814	-1.430590
Au	0.200120	-0.141949	-1.889053
P	2.257679	0.137566	-0.928856
C	3.579557	-0.303257	-2.079966
C	2.629216	1.823805	-0.402267
C	2.494323	-0.923654	0.512582
H	2.426549	-1.967331	0.200356
H	3.476301	-0.735472	0.952738
H	1.716667	-0.721604	1.247946
H	3.453526	-1.338738	-2.400197
H	4.547790	-0.187736	-1.587087
H	3.535289	0.348330	-2.954316
H	2.556268	2.493410	-1.260966
H	3.642207	1.861436	0.005092
H	1.919082	2.142605	0.359986
C	-1.933590	0.622454	1.081061
C	-2.262194	-0.381152	1.993720
C	-0.749869	1.340623	1.282082
C	-1.452423	-0.644339	3.090707
H	-3.166989	-0.962436	1.865991
C	0.057125	1.091806	2.378327
H	-0.453255	2.097803	0.566711
C	-0.297240	0.098543	3.285737
H	-1.729200	-1.423348	3.790720
H	0.969331	1.659793	2.521067
C	0.621211	-0.199306	4.436850
F	1.686552	-0.945888	4.052155
F	0.013546	-0.881388	5.425557
F	1.130025	0.923710	4.987436

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	1.537830
C1	H2	1.091491
C1	H3	1.092886
C1	C4	1.469044
C4	C5	1.220340
C4	Au14	2.303893
C5	H6	1.072764
C5	Au14	2.230792
C7	H8	1.084499
C7	H9	1.085119
C7	C10	1.332464
C10	C11	1.508877
C10	C28	1.490628
C11	H13	1.090821
C11	H12	1.091970
Au14	P15	2.287719
P15	C17	1.805197
P15	C18	1.805528
P15	C16	1.807413
C16	H22	1.091170
C16	H23	1.092589
C16	H24	1.091336
C17	H26	1.092478
C17	H25	1.091355
C17	H27	1.089474
C18	H20	1.092442
C18	H19	1.091485
C18	H21	1.089189
C28	C30	1.399061
C28	C29	1.395762
C29	H32	1.082987
C29	C31	1.388660
C30	H34	1.083078
C30	C33	1.383800
C31	C35	1.387212
C31	H36	1.083272
C33	C35	1.391236
C33	H37	1.084022
C35	C38	1.502440
C38	F39	1.356586
C38	F40	1.346118
C38	F41	1.350260

Solvation input


CPCM Dielectric	-0.08177857061214Eh
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
F	1.7300

Total SCF energy

	Value	Units
Total Energy	-1398.90963990940713	Eh
Nuclear Repulsion	2098.89338265823062	Eh
Electronic Energy	-3497.71826061073398	Eh
One Electron Energy	-6122.10825128906436	Eh
Two Electron Energy	2624.38999067833038	Eh
Potential Energy	-2702.86500189943763	Eh
Kinetic Energy	1303.95536199003027	Eh
Virial Ratio	2.07282019054277

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-29.993602528	30.377532423	0.383929895
y	26.065001770	-26.184288273	-0.119286502
z	252.287654277	-255.632419564	-3.344765288
μ [Debye]			8.562912026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1398.90963991	Eh
Dispersion correction	-0.11743699	Eh
Final Single Point Energy	-1399.02715021	Eh
CPCM Dielectric	-0.08177857	Eh
Nuclear Repulsion	2098.89338266	Eh
Zero point vibrational energy	0.32378906	Eh


Total enthalpy	-1398.678104	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03893584	Eh
Rotational entropy	0.0168209	Eh
Translational entropy	0.02114289	Eh
Final entropy	0.07689962	Eh
Final Gibbs free energy	-1398.75500362	Eh

Report data

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