SP_E1

Title:	SP_E1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484950
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
SP_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	-0.07606066580698Eh
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	-1101.07018525158514	Eh
Nuclear Repulsion	1656.89812248698081	Eh
Electronic Energy	-2757.88729887988893	Eh
One Electron Energy	-4826.49458178707391	Eh
Two Electron Energy	2068.60728290718498	Eh
Potential Energy	-2108.25900214638841	Eh
Kinetic Energy	1007.18881689480327	Eh
Virial Ratio	2.09321128946429

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	56.012416010	-54.991254199	1.021161811
y	19.203821883	-19.700186348	-0.496364466
z	190.621878613	-192.150748265	-1.528869652
μ [Debye]			4.840501462

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1101.07018525	Eh
Dispersion correction	-0.11630361	Eh
Final Single Point Energy	-1101.18648886	Eh
CPCM Dielectric	-0.07606067	Eh
Nuclear Repulsion	1656.89812249	Eh

Report data

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