E8

Title:	E8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484880
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C17H21AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
E8
C	-0.455430	-1.299924	2.838057
H	0.182706	-1.794255	2.103679
H	-0.803400	-2.063371	3.538459
C	-1.641438	-0.752995	2.166058
C	-2.693317	-0.270796	1.778507
H	-3.691730	0.095349	1.637058
C	0.345906	2.141847	2.821168
H	0.699064	2.958054	2.200460
H	-0.391126	2.380146	3.581161
C	0.806424	0.898469	2.687274
C	0.311106	-0.201587	3.593724
H	1.143545	-0.680824	4.113457
H	-0.340731	0.229793	4.354704
Au	-1.416267	-0.131848	-0.043725
P	-0.813270	0.144320	-2.233804
C	-2.200622	-0.238778	-3.327482
C	-0.310240	1.819997	-2.679104
C	0.522831	-0.954612	-2.750452
H	0.209456	-1.990014	-2.605790
H	0.748015	-0.784351	-3.805818
H	1.412478	-0.764086	-2.150435
H	-2.523783	-1.267500	-3.160313
H	-1.890992	-0.116717	-4.368124
H	-3.031591	0.435212	-3.112632
H	-1.123731	2.511047	-2.451473
H	-0.086087	1.859462	-3.747625
H	0.573215	2.109696	-2.111222
C	1.798258	0.545714	1.633128
C	2.714409	-0.492656	1.818403
C	1.833615	1.249188	0.425045
C	3.648138	-0.806608	0.842770
H	2.714813	-1.062879	2.739420
C	2.769316	0.949597	-0.549679
H	1.111163	2.035472	0.241389
C	3.686056	-0.085659	-0.351371
H	4.353356	-1.613622	1.005088
H	2.785480	1.505479	-1.479930
C	4.637918	-0.419410	-1.378309
C	5.424510	-0.704036	-2.240189
H	6.128429	-0.954641	-3.005208

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	1.091280
C1	C11	1.537841
C1	C4	1.468785
C1	H3	1.092931
C4	Au14	2.306440
C4	C5	1.220312
C5	Au14	2.229505
C5	H6	1.072799
C7	H9	1.085169
C7	H8	1.084524
C7	C10	1.332664
C10	C28	1.489763
C10	C11	1.509011
C11	H13	1.090904
C11	H12	1.092129
Au14	P15	2.288301
P15	C18	1.805476
P15	C17	1.805332
P15	C16	1.807662
C16	H23	1.092568
C16	H22	1.091168
C16	H24	1.091299
C17	H26	1.092492
C17	H25	1.091391
C17	H27	1.089453
C18	H21	1.089859
C18	H20	1.092472
C18	H19	1.091416
C28	C30	1.398424
C28	C29	1.397094
C29	C31	1.386461
C29	H32	1.083248
C30	H34	1.083471
C30	C33	1.383972
C31	H36	1.083952
C31	C35	1.395413
C33	H37	1.083805
C33	C35	1.396959
C35	C38	1.439456
C38	C39	1.201073
C39	H40	1.069373

Solvation input


CPCM Dielectric	-0.08084848361735Eh
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	-1137.89038262551389	Eh
Nuclear Repulsion	1699.55070578159371	Eh
Electronic Energy	-2837.35664942976837	Eh
One Electron Energy	-4960.51206532279866	Eh
Two Electron Energy	2123.15541589303029	Eh
Potential Energy	-2181.42873782173410	Eh
Kinetic Energy	1043.53835519622044	Eh
Virial Ratio	2.09041548588940

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	208.927641552	-210.787828828	-1.860187275
y	21.942741372	-22.229253972	-0.286512600
z	3.536518311	-4.456507676	-0.919989365
μ [Debye]			5.324910054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1137.89038263	Eh
Dispersion correction	-0.11696329	Eh
Final Single Point Energy	-1138.00721169	Eh
CPCM Dielectric	-0.08084848	Eh
Nuclear Repulsion	1699.55070578	Eh
Zero point vibrational energy	0.32834385	Eh


Total enthalpy	-1137.65514439	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03607759	Eh
Rotational entropy	0.01644042	Eh
Translational entropy	0.02101176	Eh
Final entropy	0.07352977	Eh
Final Gibbs free energy	-1137.72867416	Eh

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