E1

Title:	E1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484858
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
E1
C	-2.824041	-1.260756	0.546457
H	-1.951029	-1.798605	0.919349
H	-3.632037	-1.987119	0.427780
C	-2.529091	-0.716678	-0.785348
C	-2.466172	-0.237019	-1.905667
H	-2.622770	0.132794	-2.900405
C	-2.426956	2.165056	1.327339
H	-1.699796	2.956886	1.470856
H	-3.374070	2.438861	0.873690
C	-2.192772	0.909040	1.707954
C	-3.251881	-0.149656	1.519799
H	-3.496579	-0.624916	2.472504
H	-4.163502	0.319574	1.147222
Au	-0.340307	-0.142345	-1.238134
P	1.933051	0.090885	-1.362350
C	2.511145	-0.274208	-3.036130
C	2.549814	1.748761	-1.000965
C	2.835009	-1.044034	-0.285999
H	2.572268	-2.070415	-0.548035
H	3.909307	-0.895893	-0.418524
H	2.564619	-0.859977	0.753797
H	2.229324	-1.293604	-3.304830
H	3.597980	-0.171355	-3.079621
H	2.050571	0.420095	-3.740906
H	2.080136	2.462164	-1.680377
H	3.633164	1.771302	-1.140388
H	2.309607	2.022531	0.025776
C	-0.890250	0.497032	2.302913
C	-0.805079	-0.577145	3.193837
C	0.289317	1.174475	1.988869
C	0.406973	-0.941876	3.762132
H	-1.695686	-1.133938	3.461537
C	1.498407	0.813666	2.568268
H	0.265347	1.989642	1.274639
C	1.580986	-0.251205	3.462302
H	0.441251	-1.778579	4.453768
H	2.399682	1.360049	2.308295
C	2.897314	-0.668013	4.063586
H	2.837103	-0.702349	5.154688
H	3.180951	-1.667757	3.721259
H	3.693676	0.024957	3.785427

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	1.537851
C1	C4	1.468578
C1	H3	1.092952
C1	H2	1.091091
C4	Au14	2.307737
C4	C5	1.220306
C5	Au14	2.230216
C5	H6	1.072748
C7	H8	1.084598
C7	C10	1.333149
C7	H9	1.085261
C10	C28	1.490064
C10	C11	1.509288
C11	H12	1.092427
C11	H13	1.090891
Au14	P15	2.288664
P15	C17	1.805422
P15	C16	1.808045
P15	C18	1.805575
C16	H23	1.092557
C16	H22	1.091234
C16	H24	1.091281
C17	H27	1.089425
C17	H25	1.091394
C17	H26	1.092517
C18	H21	1.090029
C18	H19	1.091400
C18	H20	1.092531
C28	C30	1.396041
C28	C29	1.398162
C29	C31	1.387465
C29	H32	1.083911
C30	H34	1.084065
C30	C33	1.388447
C31	H36	1.086097
C31	C35	1.394715
C33	H37	1.085549
C33	C35	1.392863
C35	C38	1.505985
C38	H40	1.094132
C38	H39	1.093301
C38	H41	1.091683

Solvation input


CPCM Dielectric	-0.07588271152956Eh
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	-1101.04446791042164	Eh
Nuclear Repulsion	1642.17104485486379	Eh
Electronic Energy	-2743.13478278791081	Eh
One Electron Energy	-4797.27741796999180	Eh
Two Electron Energy	2054.14263518208099	Eh
Potential Energy	-2107.86825031967328	Eh
Kinetic Energy	1006.82378240925163	Eh
Virial Ratio	2.09358210160243

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	56.012416010	-54.979665303	1.032750706
y	19.203821883	-19.700412644	-0.496590761
z	190.621878613	-192.150189508	-1.528310895
μ [Debye]			4.855373516

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.04446791	Eh
Dispersion correction	-0.11630361	Eh
Final Single Point Energy	-1101.16039273	Eh
CPCM Dielectric	-0.07588271	Eh
Nuclear Repulsion	1642.17104485	Eh
Zero point vibrational energy	0.34684828	Eh


Total enthalpy	-1100.7901478	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03557378	Eh
Rotational entropy	0.01627038	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07282433	Eh
Final Gibbs free energy	-1100.86297213	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License