E12

Title:	E12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484861
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C18H25AuP
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

45
E12
C	-0.856184	-1.251188	2.798061
H	-0.171147	-1.699230	2.076507
H	-1.283908	-2.063515	3.390712
C	-1.957759	-0.599126	2.076813
C	-2.934122	-0.021020	1.627718
H	-3.877538	0.450125	1.430869
C	-0.048327	2.175483	3.326192
H	0.322055	3.076740	2.849761
H	-0.784521	2.298890	4.113986
C	0.389415	0.962901	2.986774
C	-0.124975	-0.256268	3.714612
H	0.696549	-0.796107	4.191966
H	-0.804299	0.065546	4.505188
Au	-1.561499	-0.111706	-0.133353
P	-0.712465	-0.039856	-2.254602
C	-1.871091	-0.712166	-3.466828
C	-0.317649	1.624161	-2.831354
C	0.797916	-1.014067	-2.420264
H	0.579070	-2.058917	-2.193397
H	1.182081	-0.931080	-3.439576
H	1.540655	-0.643736	-1.715183
H	-2.104807	-1.746830	-3.210582
H	-1.423705	-0.673772	-4.462876
H	-2.791491	-0.125904	-3.457160
H	-1.223660	2.232624	-2.824411
H	0.081927	1.574581	-3.846956
H	0.420473	2.075889	-2.168740
C	1.377629	0.766616	1.889798
C	2.263161	-0.314313	1.893379
C	1.461185	1.667587	0.825245
C	3.212436	-0.472172	0.893257
H	2.228625	-1.042054	2.696127
C	2.420507	1.517401	-0.165043
H	0.763312	2.495383	0.765607
C	3.314687	0.446531	-0.151794
H	3.880149	-1.326316	0.936282
H	2.467290	2.236029	-0.977239
C	4.292789	0.294716	-1.263354
C	5.617657	-0.393938	-1.056850
C	4.551528	-1.067331	-1.863926
H	4.293561	1.124790	-1.960561
H	5.827817	-0.782134	-0.067081
H	6.473869	0.014304	-1.580443
H	4.678477	-1.125171	-2.938507
H	4.030426	-1.905036	-1.414295

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	1.537725
C1	H2	1.091173
C1	C4	1.469303
C1	H3	1.092730
C4	C5	1.220319
C4	Au14	2.297702
C5	H6	1.072735
C5	Au14	2.234656
C7	H8	1.084635
C7	C10	1.333108
C7	H9	1.085279
C10	C11	1.510205
C10	C28	1.489447
C11	H13	1.090897
C11	H12	1.092792
Au14	P15	2.285983
P15	C16	1.806629
P15	C17	1.804848
P15	C18	1.804933
C16	H23	1.092584
C16	H24	1.091299
C16	H22	1.091245
C17	H27	1.089926
C17	H26	1.092505
C17	H25	1.091390
C18	H19	1.091363
C18	H21	1.089011
C18	H20	1.092459
C28	C30	1.397141
C28	C29	1.397350
C29	C31	1.387907
C29	H32	1.084068
C30	H34	1.084357
C30	C33	1.386912
C31	H36	1.085013
C31	C35	1.395207
C33	C35	1.395169
C33	H37	1.085485
C35	C38	1.488387
C38	C39	1.507370
C38	H41	1.084030
C38	C40	1.510895
C39	H43	1.083471
C39	H42	1.083746
C39	C40	1.497151
C40	H45	1.084189
C40	H44	1.083599

Solvation input


CPCM Dielectric	-0.07712555115303Eh
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	-1178.49175914950524	Eh
Nuclear Repulsion	1892.27664494098508	Eh
Electronic Energy	-3070.68444671900943	Eh
One Electron Energy	-5398.69642622463107	Eh
Two Electron Energy	2328.01197950562164	Eh
Potential Energy	-2262.35564688059776	Eh
Kinetic Energy	1083.86388773109252	Eh
Virial Ratio	2.08730604690272

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	246.109496414	-247.442489128	-1.332992714
y	22.303319355	-22.977554421	-0.674235067
z	13.397523315	-14.898079215	-1.500555900
μ [Debye]			5.381851677

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1178.49175915	Eh
Dispersion correction	-0.12604596	Eh
Final Single Point Energy	-1178.61772033	Eh
CPCM Dielectric	-0.07712555	Eh
Nuclear Repulsion	1892.27664494	Eh
Zero point vibrational energy	0.38182544	Eh


Total enthalpy	-1178.21100129	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.03878512	Eh
Rotational entropy	0.01658779	Eh
Translational entropy	0.02106102	Eh
Final entropy	0.07643392	Eh
Final Gibbs free energy	-1178.28743521	Eh

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