SP_TSFG12

Title:	SP_TSFG12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/485042
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
SP_TSFG12
C	-1.369334	2.188273	-0.140965
H	-2.255768	1.799257	-0.640270
H	-1.229054	3.213793	-0.506925
C	-0.125242	1.397347	-0.481320
C	0.894179	1.573744	0.384878
H	1.788312	0.963531	0.421794
C	0.829124	2.722821	1.436079
H	1.760728	2.791894	1.984733
H	0.525421	3.664165	0.982451
C	-0.236341	1.957855	2.039799
C	-1.565917	2.141325	1.381624
H	-2.259950	1.349233	1.652756
H	-1.975199	3.080854	1.774324
Au	-0.026976	0.175968	-2.131067
P	0.072780	-1.192355	-3.989643
C	1.413854	-0.774398	-5.133714
C	0.332655	-2.941406	-3.595389
C	-1.425600	-1.167536	-5.007397
H	-1.608485	-0.150819	-5.360503
H	-1.310868	-1.835370	-5.864411
H	-2.278477	-1.489576	-4.406846
H	1.282625	0.249619	-5.488670
H	1.411501	-1.458171	-5.985910
H	2.370686	-0.845243	-4.612923
H	1.269625	-3.054504	-3.046704
H	0.374174	-3.533478	-4.512681
H	-0.486599	-3.298718	-2.968595
C	-0.038194	1.103059	3.194038
C	-0.880682	0.004986	3.437842
C	0.991297	1.366690	4.110542
C	-0.694654	-0.797880	4.544032
H	-1.666551	-0.243564	2.735785
C	1.160691	0.570018	5.226696
H	1.643788	2.219045	3.968455
C	0.327663	-0.527833	5.462972
H	-1.351671	-1.647143	4.693369
H	1.950456	0.798866	5.934070
C	0.550451	-1.361875	6.666987
C	-0.619142	-1.983167	7.396469
C	0.312504	-2.854399	6.621284
H	1.375815	-1.030929	7.285834
H	-1.606139	-1.802295	6.987123
H	-0.564114	-2.004921	8.478073
H	1.010395	-3.476393	7.168526
H	-0.038705	-3.268662	5.683501

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	H3	1.097860
C1	C4	1.513000
C1	C11	1.535945
C1	H2	1.089222
C4	Au14	2.055015
C4	C5	1.349309
C5	H6	1.083142
C5	C7	1.558728
C7	H8	1.083364
C7	H9	1.088183
C7	C10	1.443907
C10	C28	1.449899
C10	C11	1.494867
C11	H12	1.087476
C11	H13	1.097470
Au14	P15	2.310100
P15	C17	1.811671
P15	C16	1.811647
P15	C18	1.811514
C16	H23	1.092607
C16	H24	1.091682
C16	H22	1.091708
C17	H25	1.091677
C17	H26	1.092565
C17	H27	1.091659
C18	H19	1.091716
C18	H20	1.092538
C18	H21	1.091682
C28	C29	1.405344
C28	C30	1.403329
C29	C31	1.379441
C29	H32	1.082706
C30	H34	1.082794
C30	C33	1.381731
C31	H36	1.084076
C31	C35	1.400895
C33	C35	1.398227
C33	H37	1.084656
C35	C38	1.481524
C38	C40	1.512063
C38	H41	1.083385
C38	C39	1.511984
C39	H43	1.083221
C39	H42	1.083717
C39	C40	1.492622
C40	H44	1.083237
C40	H45	1.083697

Solvation input


CPCM Dielectric	-0.06808452740473Eh
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	-1178.53329451155537	Eh
Nuclear Repulsion	1730.92922292658591	Eh
Electronic Energy	-2909.38426927147066	Eh
One Electron Energy	-5077.76301949679782	Eh
Two Electron Energy	2168.37875022532717	Eh
Potential Energy	-2262.66574180546604	Eh
Kinetic Energy	1084.13244729391067	Eh
Virial Ratio	2.08707501325440

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.421928602	-0.541342544	-0.119413941
y	-28.332479958	28.515129916	0.182649959
z	318.024749544	-317.526674519	0.498075025
μ [Debye]			1.382185318

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.53329451	Eh
Dispersion correction	-0.11622237	Eh
Final Single Point Energy	-1178.64951688	Eh
CPCM Dielectric	-0.06808453	Eh
Nuclear Repulsion	1730.92922293	Eh

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