LLTgeom_F22_anglereference

Title:	LLTgeom_F22_anglereference
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484941
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C19H28AuNP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

50
LLTgeom_F22_anglereference
C	-1.289965	0.852317	-0.389599
H	-1.523292	-0.170653	-0.044965
H	-2.124460	1.145554	-1.045451
C	0.009039	0.840354	-1.167332
C	1.106903	1.345372	-0.595493
H	2.057071	1.364634	-1.125298
C	1.193071	1.895141	0.824367
H	2.103385	1.528928	1.295563
H	1.274934	2.991274	0.786662
C	-0.033320	1.573064	1.608675
C	-1.268840	1.819469	0.814149
H	-2.192703	1.738214	1.396182
H	-1.201880	2.847802	0.421623
Au	0.030018	0.038168	-3.065431
P	0.056286	-0.852824	-5.203671
C	0.832203	0.226688	-6.448249
C	0.957688	-2.428612	-5.346919
C	-1.595266	-1.212304	-5.881489
H	-2.187731	-0.285417	-5.915621
H	-1.514051	-1.631103	-6.896881
H	-2.110104	-1.934242	-5.229500
H	0.290113	1.183452	-6.493039
H	0.813301	-0.250781	-7.440532
H	1.875254	0.427338	-6.159914
H	2.003461	-2.281984	-5.036781
H	0.932792	-2.795854	-6.384949
H	0.496403	-3.176417	-4.684103
C	-0.018422	1.057697	2.888214
C	-1.237390	0.713865	3.587329
C	1.213368	0.827496	3.611229
C	-1.235742	0.196985	4.845867
H	-2.198923	0.859741	3.094557
C	1.234497	0.313764	4.870765
H	2.166147	1.080957	3.145478
C	0.005752	-0.028665	5.546117
H	-2.180495	-0.059852	5.324664
H	2.188194	0.170993	5.378493
N	0.017765	-0.532257	6.769592
C	1.244865	-0.859602	7.519917
C	-1.193661	-0.840096	7.552920
H	1.946092	-1.414579	6.881502
H	1.733107	0.073597	7.847104
C	0.734375	-1.681222	8.702303
H	-1.900201	0.000354	7.510173
H	-1.685153	-1.732238	7.130164
C	-0.656207	-1.097923	8.959615
H	0.654729	-2.741840	8.413833
H	1.405510	-1.611298	9.569854
H	-0.573873	-0.146070	9.508813
H	-1.312619	-1.768227	9.532141

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	C11	1.544292
C1	H3	1.101141
C1	C4	1.514075
C1	H2	1.104392
C4	Au14	2.060758
C4	C5	1.336917
C5	H6	1.088064
C5	C7	1.525016
C7	H9	1.099832
C7	H8	1.088489
C7	C10	1.490942
C10	C28	1.379509
C10	C11	1.489462
C11	H13	1.102737
C11	H12	1.094937
Au14	P15	2.316598
P15	C17	1.821031
P15	C16	1.821090
P15	C18	1.821068
C16	H22	1.100575
C16	H24	1.100615
C16	H23	1.101344
C17	H26	1.101360
C17	H25	1.100603
C17	H27	1.100600
C18	H20	1.101367
C18	H19	1.100590
C18	H21	1.100610
C28	C29	1.446674
C28	C30	1.446738
C29	C31	1.360546
C29	H32	1.090252
C30	C33	1.360440
C30	H34	1.090392
C31	C35	1.443113
C31	H36	1.089849
C33	H37	1.089821
C33	C35	1.443320
C35	N38	1.323118
N38	C40	1.475100
N38	C39	1.475099
C39	H41	1.098769
C39	H42	1.102856
C39	C43	1.527644
C40	C46	1.527783
C40	H45	1.102817
C40	H44	1.098809
C43	H47	1.102029
C43	H48	1.099071
C43	C46	1.529760
C46	H49	1.102008
C46	H50	1.099077

Solvation input


CPCM Dielectric	-0.06920584899477Eh
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
N	1.8900

Total SCF energy

	Value	Units
Total Energy	-1272.50052522394503	Eh
Nuclear Repulsion	1957.52309880836515	Eh
Electronic Energy	-3229.94318745798182	Eh
One Electron Energy	-5655.27429636153465	Eh
Two Electron Energy	2425.33110890355283	Eh
Potential Energy	-2445.07326901307533	Eh
Kinetic Energy	1172.57274378913030	Eh
Virial Ratio	2.08522096557686

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-3.478449359	3.259028685	-0.219420674
y	-8.844031406	8.121961264	-0.722070142
z	458.299901114	-453.037132706	5.262768409
μ [Debye]			13.513729578

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.50052522	Eh
Dispersion correction	-0.12715748	Eh
Final Single Point Energy	-1272.62994873	Eh
CPCM Dielectric	-0.06920585	Eh
Nuclear Repulsion	1957.52309881	Eh
Zero point vibrational energy	0.43443679	Eh


Total enthalpy	-1272.17018789	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03967044	Eh
Rotational entropy	0.01739233	Eh
Translational entropy	0.02114605	Eh
Final entropy	0.07820881	Eh
Final Gibbs free energy	-1272.24839671	Eh

Report data

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