LLTgeom_F5_anglereference

Title:	LLTgeom_F5_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484945
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H21AuOP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

39
LLTgeom_F5_anglereference
C	-1.157340	-0.945313	0.868264
H	-0.278861	-1.573325	1.095733
H	-1.824488	-1.566106	0.251003
C	-0.721678	0.285623	0.109432
C	-0.722167	1.466700	0.731712
H	-0.415659	2.379122	0.226073
C	-1.093008	1.692550	2.203140
H	-0.406166	2.411797	2.642341
H	-2.103005	2.121977	2.258427
C	-1.126570	0.395720	2.915963
C	-1.919760	-0.613130	2.180741
H	-2.129261	-1.523273	2.750986
H	-2.874790	-0.143218	1.898825
Au	-0.126322	0.082562	-1.854069
P	0.535642	-0.135608	-4.062454
C	-0.431563	-1.350823	-5.012441
C	0.407422	1.403764	-5.025912
C	2.264821	-0.663363	-4.276605
H	2.412958	-1.640623	-3.792625
H	2.513762	-0.744508	-5.346356
H	2.933802	0.069675	-3.800859
H	-0.337490	-2.341775	-4.542921
H	-0.071370	-1.403647	-6.051815
H	-1.492760	-1.059167	-5.008102
H	-0.636137	1.753410	-5.020907
H	0.732051	1.237993	-6.065141
H	1.039687	2.177952	-4.565277
C	-0.409395	0.125008	4.088434
C	-0.397420	-1.189575	4.661602
C	0.345990	1.142003	4.757390
C	0.318069	-1.469889	5.797509
H	-0.956659	-1.996651	4.188634
C	1.055909	0.871871	5.901488
H	0.359316	2.160522	4.369373
C	1.053074	-0.439952	6.431566
H	0.334973	-2.472031	6.231001
H	1.624918	1.656068	6.408886
O	1.722944	-0.756956	7.525654
H	2.193467	0.017393	7.882494

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	1.103570
C1	C11	1.553778
C1	H3	1.100673
C1	C4	1.510242
C4	C5	1.334981
C4	Au14	2.061800
C5	C7	1.534155
C5	H6	1.087259
C7	H9	1.098890
C7	C10	1.480206
C7	H8	1.087182
C10	C28	1.400826
C10	C11	1.479013
C11	H13	1.101080
C11	H12	1.094272
Au14	P15	2.315763
P15	C18	1.820562
P15	C17	1.820538
P15	C16	1.820634
C16	H22	1.100584
C16	H24	1.100555
C16	H23	1.101285
C17	H27	1.100596
C17	H26	1.101300
C17	H25	1.100587
C18	H19	1.100554
C18	H20	1.101328
C18	H21	1.100552
C28	C29	1.434153
C28	C30	1.432616
C29	H32	1.089871
C29	C31	1.371417
C30	C33	1.373287
C30	H34	1.090007
C31	C35	1.415285
C31	H36	1.092012
C33	H37	1.093704
C33	C35	1.414875
C35	O38	1.321456
O38	H39	0.973829

Solvation input


CPCM Dielectric	-0.07486658092880Eh
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	-1136.32018743744970	Eh
Nuclear Repulsion	1492.51776904598569	Eh
Electronic Energy	-2628.75564607823981	Eh
One Electron Energy	-4549.77296024686439	Eh
Two Electron Energy	1921.01731416862481	Eh
Potential Energy	-2174.76119637101237	Eh
Kinetic Energy	1038.44100893356267	Eh
Virial Ratio	2.09425588710562

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	15.975471142	-15.364559179	0.610911963
y	-10.365149717	10.610171341	0.245021624
z	260.968104539	-256.933844857	4.034259682
μ [Debye]			10.389861727

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1136.32018744	Eh
Dispersion correction	-0.10368144	Eh
Final Single Point Energy	-1136.42561901	Eh
CPCM Dielectric	-0.07486658	Eh
Nuclear Repulsion	1492.51776905	Eh
Zero point vibrational energy	0.32727535	Eh


Total enthalpy	-1136.07688967	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03223288	Eh
Rotational entropy	0.01672092	Eh
Translational entropy	0.02098647	Eh
Final entropy	0.06994027	Eh
Final Gibbs free energy	-1136.14682994	Eh

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