LLTgeom_F17_anglereference

Title:	LLTgeom_F17_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484938
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H25AuO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

46
LLTgeom_F17_anglereference
C	-0.116104	-1.341800	-0.013206
H	0.891666	-1.021565	0.303238
H	0.030435	-2.241343	-0.630279
C	-0.771000	-0.244420	-0.819614
C	-1.752540	0.469532	-0.263006
H	-2.255091	1.266548	-0.805820
C	-2.260218	0.308668	1.172989
H	-2.427890	1.290765	1.608682
H	-3.228681	-0.211451	1.155377
C	-1.328868	-0.533915	1.960436
C	-0.949027	-1.762541	1.226445
H	-0.407033	-2.497190	1.830047
H	-1.878281	-2.226365	0.859111
Au	-0.108536	0.106447	-2.739764
P	0.627184	0.494202	-4.901123
C	-0.591866	0.068312	-6.184944
C	1.058985	2.229660	-5.243154
C	2.117546	-0.445539	-5.360267
H	1.914512	-1.523250	-5.267523
H	2.413638	-0.217908	-6.396316
H	2.941458	-0.183232	-4.679401
H	-0.849740	-0.998712	-6.106056
H	-0.184712	0.272285	-7.187729
H	-1.505823	0.662726	-6.034434
H	0.178486	2.867185	-5.071181
H	1.395824	2.346124	-6.285226
H	1.862443	2.548860	-4.562060
C	-0.804230	-0.173476	3.206227
C	0.172313	-0.997947	3.867894
C	-1.224379	1.019881	3.861673
C	0.693495	-0.647247	5.087456
H	0.513328	-1.911975	3.388282
C	-0.718435	1.377087	5.093976
H	-1.968338	1.669911	3.402642
C	0.241755	0.562251	5.725132
H	-1.062817	2.291640	5.576636
O	0.783241	0.819113	6.893828
C	0.408010	1.995302	7.618030
H	-0.665639	1.974262	7.859528
H	0.996599	1.976572	8.543109
H	0.652220	2.899625	7.039895
O	1.614177	-1.338617	5.780568
C	2.108392	-2.542861	5.217503
H	2.840630	-2.941018	5.931876
H	1.299650	-3.280406	5.077118
H	2.607480	-2.357157	4.250891

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	H3	1.100650
C1	C4	1.511101
C1	C11	1.551618
C1	H2	1.103761
C4	Au14	2.061296
C4	C5	1.335276
C5	H6	1.087400
C5	C7	1.531566
C7	H8	1.087408
C7	H9	1.099434
C7	C10	1.482374
C10	C11	1.480724
C10	C28	1.398984
C11	H13	1.101626
C11	H12	1.094441
Au14	P15	2.315839
P15	C17	1.820783
P15	C18	1.820743
P15	C16	1.820896
C16	H22	1.100574
C16	H24	1.100590
C16	H23	1.101343
C17	H27	1.100601
C17	H26	1.101335
C17	H25	1.100587
C18	H21	1.100552
C18	H19	1.100584
C18	H20	1.101310
C28	C29	1.439164
C28	C30	1.424863
C29	H32	1.087091
C29	C31	1.371843
C30	H34	1.089368
C30	C33	1.379183
C31	O42	1.343894
C31	C35	1.439995
C33	H36	1.089939
C33	C35	1.408645
C35	O37	1.313406
O37	C38	1.431324
C38	H41	1.100763
C38	H40	1.096613
C38	H39	1.100675
O42	C43	1.418272
C43	H46	1.103591
C43	H44	1.097739
C43	H45	1.103514

Solvation input


CPCM Dielectric	-0.07247845761834Eh
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	-1290.07114919506375	Eh
Nuclear Repulsion	1893.74661124826434	Eh
Electronic Energy	-3183.73938515196960	Eh
One Electron Energy	-5556.58012170450547	Eh
Two Electron Energy	2372.84073655253587	Eh
Potential Energy	-2480.62768942660568	Eh
Kinetic Energy	1190.55654023154193	Eh
Virial Ratio	2.08358662995053

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	18.543437567	-18.668576079	-0.125138512
y	-10.652454569	10.994607570	0.342153001
z	374.721893523	-371.588437634	3.133455889
μ [Debye]			8.018264507

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1290.0711492	Eh
Dispersion correction	-0.11561231	Eh
Final Single Point Energy	-1290.18909569	Eh
CPCM Dielectric	-0.07247846	Eh
Nuclear Repulsion	1893.74661125	Eh
Zero point vibrational energy	0.38847888	Eh


Total enthalpy	-1289.77497016	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.04031477	Eh
Rotational entropy	0.01723918	Eh
Translational entropy	0.02112008	Eh
Final entropy	0.07867403	Eh
Final Gibbs free energy	-1289.85364419	Eh

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