SP_E5

Title:	SP_E5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484969
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
SP_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	-0.08096250346450Eh
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	-1136.98713786537155	Eh
Nuclear Repulsion	1681.85631528584690	Eh
Electronic Energy	-2818.75855993135065	Eh
One Electron Energy	-4927.36640878223898	Eh
Two Electron Energy	2108.60784885088833	Eh
Potential Energy	-2180.03591762907035	Eh
Kinetic Energy	1043.04877976369858	Eh
Virial Ratio	2.09006132783450

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	32.837528242	-31.774520967	1.063007275
y	1.028357019	-1.206638183	-0.178281163
z	164.527365809	-166.302610290	-1.775244481
μ [Debye]			5.278906057

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.98713787	Eh
Dispersion correction	-0.11401329	Eh
Final Single Point Energy	-1137.10115116	Eh
CPCM Dielectric	-0.0809625	Eh
Nuclear Repulsion	1681.85631529	Eh

Report data

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