LLTgeom_F1_anglereference

Title:	LLTgeom_F1_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484940
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H23AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

41
LLTgeom_F1_anglereference
C	-0.752367	-1.382296	0.769023
H	0.297152	-1.604233	1.025686
H	-1.099885	-2.214240	0.137964
C	-0.828573	-0.072753	0.026678
C	-1.340857	0.998895	0.633001
H	-1.398585	1.968332	0.145188
C	-1.874714	1.028232	2.081450
H	-1.615964	1.977812	2.542166
H	-2.967847	0.939990	2.058540
C	-1.327210	-0.145945	2.782041
C	-1.619613	-1.399740	2.068367
H	-1.427249	-2.307473	2.648369
H	-2.674577	-1.381098	1.758450
Au	-0.107991	0.005587	-1.904409
P	0.696157	0.092182	-4.073248
C	-0.536425	0.630111	-5.300373
C	2.095224	1.234393	-4.302517
C	1.301025	-1.505414	-4.702213
H	0.483997	-2.242333	-4.677043
H	1.666086	-1.400050	-5.735917
H	2.119921	-1.865457	-4.061070
H	-1.389757	-0.064964	-5.292571
H	-0.092897	0.652565	-6.308182
H	-0.899610	1.635612	-5.039091
H	1.785096	2.253500	-4.025855
H	2.431334	1.227330	-5.351255
H	2.928075	0.930788	-3.650304
C	-0.485786	-0.067493	3.918290
C	0.163644	-1.229471	4.428950
C	-0.249723	1.170559	4.578317
C	1.006013	-1.146083	5.518428
H	0.011642	-2.198801	3.954096
C	0.585618	1.239173	5.678482
H	-0.738293	2.081102	4.231711
C	1.230801	0.087454	6.165329
H	1.504110	-2.045111	5.891395
H	0.748057	2.197671	6.177891
C	2.144549	0.154507	7.351674
H	2.192926	1.168035	7.772719
H	1.804556	-0.542999	8.134086
H	3.160922	-0.159063	7.061971

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	1.507245
C1	H3	1.100516
C1	C11	1.562279
C1	H2	1.103006
C4	Au14	2.062637
C4	C5	1.333601
C5	H6	1.086785
C5	C7	1.543978
C7	H9	1.096928
C7	H8	1.086698
C7	C10	1.472848
C10	C28	1.416055
C10	C11	1.472016
C11	H13	1.099702
C11	H12	1.094251
Au14	P15	2.314739
P15	C17	1.820604
P15	C18	1.820378
P15	C16	1.820566
C16	H24	1.100547
C16	H23	1.101318
C16	H22	1.100621
C17	H27	1.100545
C17	H26	1.101304
C17	H25	1.100591
C18	H20	1.101324
C18	H21	1.100584
C18	H19	1.100553
C28	C30	1.422721
C28	C29	1.425737
C29	H32	1.090042
C29	C31	1.379674
C30	H34	1.089920
C30	C33	1.383064
C31	C35	1.410895
C31	H36	1.093369
C33	C35	1.407032
C33	H37	1.092938
C35	C38	1.498948
C38	H39	1.098571
C38	H40	1.101943
C38	H41	1.102392

Solvation input


CPCM Dielectric	-0.06920892048817Eh
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	-1100.44539792252954	Eh
Nuclear Repulsion	1493.93398081646569	Eh
Electronic Energy	-2594.30189102883787	Eh
One Electron Energy	-4501.42704665482415	Eh
Two Electron Energy	1907.12515562598628	Eh
Potential Energy	-2103.02881677849109	Eh
Kinetic Energy	1002.58341885596167	Eh
Virial Ratio	2.09760981203762

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	22.369202104	-22.026772260	0.342429844
y	-2.412544063	2.116527812	-0.296016250
z	265.758879744	-262.429013247	3.329866497
μ [Debye]			8.541687391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1100.44539792	Eh
Dispersion correction	-0.1072821	Eh
Final Single Point Energy	-1100.5545236	Eh
CPCM Dielectric	-0.06920892	Eh
Nuclear Repulsion	1493.93398082	Eh
Zero point vibrational energy	0.34973119	Eh


Total enthalpy	-1100.18243338	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03418672	Eh
Rotational entropy	0.01671898	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07188588	Eh
Final Gibbs free energy	-1100.25431926	Eh

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