LLTgeom_F10_anglereference

Title:	LLTgeom_F10_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484933
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_F10_anglereference
C	-0.858614	-1.595923	0.905746
H	0.197315	-1.855045	1.089253
H	-1.262293	-2.374546	0.241012
C	-0.933963	-0.237697	0.264201
C	-1.424289	0.798367	0.944504
H	-1.446941	1.806265	0.539632
C	-1.997670	0.726125	2.387510
H	-1.792723	1.663940	2.896001
H	-3.078964	0.567908	2.333327
C	-1.342259	-0.440522	2.986008
C	-1.640520	-1.683286	2.262355
H	-1.369333	-2.595917	2.802299
H	-2.713334	-1.699231	2.024927
Au	-0.223200	-0.030249	-1.662213
P	0.575525	0.203166	-3.821958
C	-0.026836	1.693621	-4.675725
C	2.389172	0.312018	-3.931843
C	0.131944	-1.172058	-4.928780
H	-0.963739	-1.256517	-4.988324
H	0.540629	-1.002092	-5.937235
H	0.536056	-2.112709	-4.524899
H	-1.125731	1.666631	-4.729116
H	0.387114	1.748533	-5.694751
H	0.276139	2.587716	-4.110030
H	2.740937	1.178553	-3.351698
H	2.706201	0.421781	-4.980812
H	2.837418	-0.599830	-3.508973
C	-0.368433	-0.351884	4.024485
C	0.463642	-1.461795	4.319194
C	-0.199120	0.849705	4.763062
C	1.439782	-1.352399	5.298267
H	0.358743	-2.396348	3.767336
C	0.762832	0.958320	5.760907
H	-0.847528	1.704591	4.567573
C	1.582572	-0.157916	6.010294
H	2.093718	-2.199964	5.517301
H	2.349952	-0.087557	6.788145
C	0.934344	2.225061	6.559557
H	0.756050	2.037925	7.630573
H	1.960894	2.612173	6.460524
H	0.236102	3.005272	6.224231

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	H2	1.102636
C1	C4	1.504006
C1	H3	1.100492
C1	C11	1.568247
C4	Au14	2.063805
C4	C5	1.332914
C5	H6	1.086413
C5	C7	1.554429
C7	H9	1.094150
C7	H8	1.086307
C7	C10	1.465888
C10	C28	1.426404
C10	C11	1.468705
C11	H13	1.098889
C11	H12	1.094521
Au14	P15	2.314507
P15	C17	1.820230
P15	C16	1.820223
P15	C18	1.820181
C16	H22	1.100522
C16	H24	1.100550
C16	H23	1.101265
C17	H26	1.101313
C17	H25	1.100541
C17	H27	1.100550
C18	H19	1.100545
C18	H20	1.101314
C18	H21	1.100568
C28	C30	1.420556
C28	C29	1.418134
C29	C31	1.386867
C29	H32	1.090385
C30	H34	1.090632
C30	C33	1.390267
C31	H36	1.092691
C31	C35	1.397913
C33	C38	1.507279
C33	C35	1.407178
C35	H37	1.094931
C38	H40	1.101575
C38	H41	1.099416
C38	H39	1.101764

Solvation input


CPCM Dielectric	-0.06890836978609Eh
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	-1100.44186329403260	Eh
Nuclear Repulsion	1505.19376319844514	Eh
Electronic Energy	-2605.55848041411946	Eh
One Electron Energy	-4523.72404819103485	Eh
Two Electron Energy	1918.16556777691540	Eh
Potential Energy	-2103.02276362000157	Eh
Kinetic Energy	1002.58090032596874	Eh
Virial Ratio	2.09760904375522

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	25.696669173	-25.401494566	0.295174608
y	4.811444454	-5.140801323	-0.329356869
z	251.827684542	-249.140255543	2.687428999
μ [Debye]			6.922785814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1100.44186329	Eh
Dispersion correction	-0.1076428	Eh
Final Single Point Energy	-1100.55133624	Eh
CPCM Dielectric	-0.06890837	Eh
Nuclear Repulsion	1505.1937632	Eh
Zero point vibrational energy	0.34976136	Eh


Total enthalpy	-1100.17925992	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03388408	Eh
Rotational entropy	0.01669714	Eh
Translational entropy	0.02098018	Eh
Final entropy	0.07156141	Eh
Final Gibbs free energy	-1100.25082132	Eh

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