E14

Title:	E14
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484863
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H20AuNO2P
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

40
E14
C	-1.783276	-1.316877	2.781285
H	-1.168907	-1.899225	2.092917
H	-2.597251	-1.964470	3.114677
C	-2.370186	-0.183660	2.051187
C	-2.891758	0.819690	1.593426
H	-3.456275	1.706314	1.378725
C	0.013032	1.409746	4.345229
H	0.719157	2.205684	4.133307
H	-0.681393	1.565106	5.164639
C	0.008051	0.272355	3.653369
C	-0.955682	-0.840623	3.988949
H	-0.418197	-1.710194	4.376769
H	-1.627566	-0.494321	4.775317
Au	-1.636445	0.094271	-0.114220
P	-0.743066	-0.250828	-2.190436
C	-2.034995	-0.377332	-3.446891
C	0.361735	1.056434	-2.761074
C	0.194195	-1.790762	-2.298966
H	-0.463436	-2.630005	-2.066137
H	0.591337	-1.905745	-3.310200
H	1.015828	-1.774884	-1.582461
H	-2.708685	-1.198155	-3.195456
H	-1.580535	-0.561949	-4.423113
H	-2.604096	0.553295	-3.479176
H	-0.168037	2.010449	-2.751549
H	0.694006	0.832293	-3.777437
H	1.228075	1.121106	-2.103066
C	0.941734	0.068534	2.512343
C	1.509802	-1.184317	2.265037
C	1.251274	1.130546	1.657282
C	2.390026	-1.371358	1.211936
H	1.276077	-2.023893	2.908685
C	2.131393	0.962192	0.601952
H	0.788981	2.097457	1.814193
C	2.689391	-0.289821	0.399244
H	2.837213	-2.337872	1.023225
H	2.375994	1.784985	-0.055595
N	3.608416	-0.484030	-0.732158
O	4.142886	-1.570637	-0.856491
O	3.785903	0.451969	-1.491821

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	1.539540
C1	H3	1.092283
C1	H2	1.091068
C1	C4	1.470268
C4	C5	1.219956
C4	Au14	2.303174
C5	Au14	2.240111
C5	H6	1.072790
C7	C10	1.331298
C7	H9	1.085263
C7	H8	1.084915
C10	C11	1.510005
C10	C28	1.488371
C11	H12	1.093366
C11	H13	1.090746
Au14	P15	2.286458
P15	C18	1.805999
P15	C16	1.806589
P15	C17	1.804203
C16	H23	1.092532
C16	H22	1.091251
C16	H24	1.091323
C17	H27	1.089817
C17	H26	1.092537
C17	H25	1.091281
C18	H21	1.090281
C18	H20	1.092491
C18	H19	1.091337
C28	C30	1.398147
C28	C29	1.397676
C29	C31	1.385208
C29	H32	1.083420
C30	C33	1.384440
C30	H34	1.083168
C31	C35	1.385572
C31	H36	1.081544
C33	H37	1.081289
C33	C35	1.385637
C35	N38	1.470508
N38	O39	1.217305
N38	O40	1.218476

Solvation input


CPCM Dielectric	-0.08589071850938Eh
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
O	2.1140

Total SCF energy

	Value	Units
Total Energy	-1266.30119436185601	Eh
Nuclear Repulsion	1942.88548088932930	Eh
Electronic Energy	-3209.09748003884170	Eh
One Electron Energy	-5621.81102234152786	Eh
Two Electron Energy	2412.71354230268616	Eh
Potential Energy	-2438.48980589306257	Eh
Kinetic Energy	1172.18861153120656	Eh
Virial Ratio	2.08028791775047

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	197.148850217	-200.233327620	-3.084477404
y	-28.913457001	28.767848307	-0.145608694
z	47.569978392	-47.327825615	0.242152777
μ [Debye]			7.872946232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1266.30119436	Eh
Dispersion correction	-0.11731014	Eh
Final Single Point Energy	-1266.41870431	Eh
CPCM Dielectric	-0.08589072	Eh
Nuclear Repulsion	1942.88548089	Eh
Zero point vibrational energy	0.32229696	Eh


Total enthalpy	-1266.0724839	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03614318	Eh
Rotational entropy	0.01652232	Eh
Translational entropy	0.02107582	Eh
Final entropy	0.07374132	Eh
Final Gibbs free energy	-1266.14622522	Eh

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