E5

Title:	E5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484877
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
E5
C	-2.687053	-1.105186	0.384569
H	-1.787856	-1.673817	0.625025
H	-3.400840	-1.802319	-0.060261
C	-2.347804	-0.093308	-0.625838
C	-2.200941	0.812966	-1.428917
H	-2.289547	1.613061	-2.137863
C	-3.154605	1.898821	2.353869
H	-2.635165	2.772352	2.733854
H	-4.220770	1.993306	2.173515
C	-2.522870	0.746607	2.133141
C	-3.287198	-0.463509	1.649307
H	-3.310691	-1.235960	2.423074
H	-4.318881	-0.169228	1.451678
Au	-0.096366	0.124132	-1.068989
P	2.143708	-0.265819	-1.299409
C	2.550297	-0.714661	-3.002411
C	3.199991	1.145562	-0.911410
C	2.740737	-1.635241	-0.284963
H	2.170621	-2.535584	-0.519776
H	3.799144	-1.806197	-0.495492
H	2.612838	-1.395290	0.770373
H	1.997722	-1.612858	-3.283231
H	3.623120	-0.903187	-3.086907
H	2.268849	0.099950	-3.671824
H	2.928598	1.988216	-1.549587
H	4.244502	0.876232	-1.084505
H	3.063171	1.431250	0.131223
C	-1.053401	0.613871	2.323757
C	-0.481932	-0.577690	2.777461
C	-0.198281	1.681761	2.043719
C	0.885498	-0.693822	2.975223
H	-1.113756	-1.430818	2.999046
C	1.170987	1.582806	2.240642
H	-0.608391	2.606124	1.652568
C	1.715017	0.391726	2.711629
H	1.318496	-1.619657	3.337556
H	1.819686	2.424513	2.017848
O	3.055589	0.229160	2.910501
H	3.509601	1.063057	2.724420

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	1.469663
C1	H3	1.092410
C1	H2	1.090741
C1	C11	1.539963
C4	Au14	2.304916
C4	C5	1.219769
C5	Au14	2.243496
C5	H6	1.072664
C7	C10	1.332444
C7	H8	1.085017
C7	H9	1.085432
C10	C28	1.487714
C10	C11	1.510852
C11	H13	1.090884
C11	H12	1.093594
Au14	P15	2.285407
P15	C16	1.807482
P15	C18	1.805785
P15	C17	1.805069
C16	H24	1.091292
C16	H23	1.092534
C16	H22	1.091310
C17	H26	1.092476
C17	H25	1.091325
C17	H27	1.089688
C18	H19	1.091232
C18	H20	1.092600
C18	H21	1.089802
C28	C30	1.396439
C28	C29	1.397226
C29	C31	1.386528
C29	H32	1.084495
C30	H34	1.084268
C30	C33	1.386891
C31	H36	1.084409
C31	C35	1.391401
C33	H37	1.085780
C33	C35	1.391571
C35	O38	1.364958
O38	H39	0.967542

Solvation input


CPCM Dielectric	-0.08141419064239Eh
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	-1136.95868835721126	Eh
Nuclear Repulsion	1664.85974166971005	Eh
Electronic Energy	-2801.73292084265131	Eh
One Electron Energy	-4893.62043807368173	Eh
Two Electron Energy	2091.88751723103042	Eh
Potential Energy	-2179.70366453147426	Eh
Kinetic Energy	1042.74497617426300	Eh
Virial Ratio	2.09035163375096

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	32.837528242	-31.735785817	1.101742425
y	1.028357019	-1.205583722	-0.177226702
z	164.527365809	-166.298249984	-1.770884174
μ [Debye]			5.320364187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.95868836	Eh
Dispersion correction	-0.11401329	Eh
Final Single Point Energy	-1137.07270141	Eh
CPCM Dielectric	-0.08141419	Eh
Nuclear Repulsion	1664.85974167	Eh
Zero point vibrational energy	0.323269	Eh


Total enthalpy	-1136.72661973	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03393801	Eh
Rotational entropy	0.01618236	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.07110684	Eh
Final Gibbs free energy	-1136.79772657	Eh

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