SP_E17

Title:	SP_E17
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484958
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
SP_E17
C	-3.051626	-0.527853	-0.357208
H	-2.352620	-1.209738	0.127667
H	-3.814116	-1.142123	-0.841576
C	-2.332707	0.212395	-1.403003
C	-1.850828	0.911337	-2.278517
H	-1.630597	1.571296	-3.094685
C	-3.351868	2.823610	1.047367
H	-2.785352	3.683300	1.388518
H	-4.359311	3.004205	0.686035
C	-2.850623	1.588865	1.085184
C	-3.708532	0.415527	0.668756
H	-3.970937	-0.190343	1.540899
H	-4.640108	0.802307	0.253809
Au	-0.046185	-0.055432	-1.354425
P	2.071148	-0.851883	-1.039431
C	2.626683	-1.786478	-2.483499
C	3.300166	0.446940	-0.798992
C	2.246727	-1.982993	0.356821
H	1.509580	-2.783004	0.273353
H	3.252070	-2.411173	0.341683
H	2.097334	-1.449260	1.294347
H	1.966420	-2.641617	-2.637875
H	3.648529	-2.138440	-2.323118
H	2.594169	-1.148079	-3.367864
H	3.325326	1.086805	-1.682784
H	4.284766	0.001208	-0.639946
H	3.023836	1.049135	0.066089
C	-1.456379	1.330064	1.537214
C	-1.126231	0.127200	2.179722
C	-0.454231	2.270100	1.340622
C	0.156403	-0.107295	2.646159
H	-1.892578	-0.618523	2.340870
C	0.836649	2.053369	1.820495
H	-0.667778	3.187029	0.804176
C	1.152408	0.879303	2.484643
H	1.594902	2.808950	1.660955
O	2.377685	0.577427	2.989611
C	3.331366	1.635829	3.057983
H	3.635828	1.972582	2.063347
H	2.932441	2.482047	3.625190
H	4.196239	1.224157	3.576899
O	0.551136	-1.245477	3.275934
C	-0.383341	-2.319263	3.326657
H	-0.712746	-2.603112	2.322238
H	0.145378	-3.154009	3.785206
H	-1.252258	-2.061170	3.939581

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	1.469183
C1	H2	1.090266
C1	H3	1.092397
C1	C11	1.540809
C4	C5	1.219529
C4	Au14	2.302667
C5	H6	1.072463
C5	Au14	2.246180
C7	H8	1.084616
C7	C10	1.333144
C7	H9	1.085411
C10	C28	1.488363
C10	C11	1.511999
C11	H13	1.090694
C11	H12	1.093878
Au14	P15	2.284000
P15	C17	1.804228
P15	C16	1.807600
P15	C18	1.805480
C16	H24	1.091197
C16	H23	1.092597
C16	H22	1.091349
C17	H27	1.089662
C17	H25	1.091398
C17	H26	1.092433
C18	H21	1.089102
C18	H20	1.092832
C18	H19	1.091041
C28	C30	1.388026
C28	C29	1.403102
C29	C31	1.384811
C29	H32	1.081369
C30	H34	1.083575
C30	C33	1.394138
C31	O42	1.359371
C31	C35	1.411201
C33	C35	1.385362
C33	H36	1.082268
C35	O37	1.359200
O37	C38	1.426323
C38	H41	1.089382
C38	H40	1.094052
C38	H39	1.093344
O42	C43	1.424372
C43	H44	1.094502
C43	H45	1.089317
C43	H46	1.094214

Solvation input


CPCM Dielectric	-0.07965126444061Eh
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	-1290.90867796617954	Eh
Nuclear Repulsion	2173.98699572229498	Eh
Electronic Energy	-3464.81357981255496	Eh
One Electron Energy	-6116.41614157373897	Eh
Two Electron Energy	2651.60256176118401	Eh
Potential Energy	-2487.18742243153883	Eh
Kinetic Energy	1196.27874446535952	Eh
Virial Ratio	2.07910358178529

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.191246677	-21.463386697	0.727859980
y	20.688530765	-21.683902728	-0.995371963
z	215.599505543	-217.322136540	-1.722630998
μ [Debye]			5.384775546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.90867797	Eh
Dispersion correction	-0.1286534	Eh
Final Single Point Energy	-1291.03733137	Eh
CPCM Dielectric	-0.07965126	Eh
Nuclear Repulsion	2173.98699572	Eh

Report data

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