exo_THC_Ag_Iso2_20

Title:	exo_THC_Ag_Iso2_20
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280818
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_20
O	-0.608554	-0.044041	-2.797477
O	0.592337	-0.760372	1.746610
C	-2.453800	-0.334679	-1.300677
C	-1.482090	-0.603315	-0.153118
C	-1.832967	0.592116	-2.354500
C	-3.776738	0.108022	-0.672155
C	-1.969943	-1.886487	0.557814
C	-0.044892	-0.580802	-0.540541
C	-4.280828	-0.887436	0.394344
C	-3.222138	-1.485352	1.281171
C	0.323390	-0.327254	-1.859060
C	-1.511551	1.990420	-1.836629
C	-2.690965	0.664891	-3.604080
C	0.970241	-0.687398	0.401435
C	1.659067	-0.349298	-2.239684
C	2.654432	-0.551635	-1.296464
C	-3.367130	-1.649400	2.619749
C	2.301642	-0.689965	0.047519
C	4.104563	-0.529596	-1.697135
C	4.709425	0.875521	-1.625097
C	6.178552	0.905325	-2.025580
C	6.789147	2.300655	-1.966396
C	8.257978	2.321279	-2.368074
H	-2.614684	-1.283010	-1.823805
H	-1.623710	0.243574	0.550543
H	-4.555275	0.224218	-1.425355
H	-3.641780	1.088172	-0.206407
H	-1.228071	-2.310121	1.232905
H	-2.188866	-2.642362	-0.198611
H	-4.723925	-1.749746	-0.117986
H	-5.077694	-0.442265	0.989330
H	-0.869552	1.971852	-0.955221
H	-2.426035	2.527986	-1.586908
H	-0.993115	2.552795	-2.611860
H	-3.631871	1.175401	-3.400966
H	-2.905433	-0.333981	-3.983629
H	-2.165458	1.218410	-4.380764
H	1.905846	-0.181070	-3.280026
H	-2.708077	-2.327146	3.160022
H	-4.274111	-1.341450	3.125041
H	3.074469	-0.791727	0.802510
H	4.673341	-1.202524	-1.050884
H	4.204146	-0.914090	-2.714256
H	4.596845	1.265742	-0.608161
H	4.135742	1.545231	-2.273262
H	6.746981	0.232884	-1.373985
H	6.285966	0.506062	-3.039685
H	6.679632	2.699302	-0.953035
H	6.220417	2.969940	-2.619013
H	8.391779	1.955475	-3.387944
H	8.670105	3.329348	-2.321208
H	8.855330	1.687623	-1.709563
H	1.385811	-0.862037	2.276066
Ag	-1.548673	-0.108789	2.786990

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
O1	C5	1.449176
O1	C11	1.352537
O2	C14	1.399154
O2	H53	0.959302
C3	C5	1.534577
C3	C6	1.530094
C3	C4	1.527507
C3	H24	1.094933
C4	C7	1.545948
C4	C8	1.488671
C4	H25	1.110142
C5	C12	1.525370
C5	C13	1.517533
C6	C9	1.543523
C6	H27	1.093540
C6	H26	1.089464
C7	C10	1.500715
C7	H29	1.091537
C7	H28	1.088847
C8	C11	1.392268
C8	C14	1.388948
C9	C10	1.504922
C9	H30	1.096538
C9	H31	1.089578
C10	C17	1.356365
C11	C15	1.389026
C12	H32	1.090590
C12	H33	1.089779
C12	H34	1.089048
C13	H36	1.089862
C13	H35	1.089578
C13	H37	1.088935
C14	C18	1.377640
C15	C16	1.386130
C15	H38	1.082364
C16	C19	1.504627
C16	C18	1.396383
C17	Ag54	2.389192
C17	H39	1.088846
C17	H40	1.082944
C18	H41	1.085186
C19	C20	1.531470
C19	H42	1.092694
C19	H43	1.091919
C20	C21	1.523026
C20	H44	1.095037
C20	H45	1.094414
C21	C22	1.524229
C21	H46	1.095383
C21	H47	1.095152
C22	C23	1.522904
C22	H48	1.094447
C22	H49	1.094214
C23	H52	1.091781
C23	H50	1.091719
C23	H51	1.090068

Total SCF energy

	Value	Units
Total Energy	-1115.66491079	Eh
Nuclear Repulsion	2369.72541788	Eh
Electronic Energy	-3485.39032868	Eh
One Electron Energy	-6265.32431128	Eh
Two Electron Energy	2779.93398260	Eh
Potential Energy	-2136.25320966	Eh
Kinetic Energy	1020.58829887	Eh
Virial Ratio	2.09315863
Dispersion correction	-0.029356550	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	130.34033	-132.66231	-2.32198
y	15.21535	-15.59579	-0.38043
z	-214.94753	217.44839	2.50086
μ [Debye]			8.72789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66491079	Eh
Final Single Point Energy	-1115.69904597
Nuclear Repulsion	2369.72541788	Eh
Zero point vibrational energy	0.47410502	Eh
Dispersion correction	-0.029356550	Eh


Total enthalpy	-1115.19919042	Eh
Final Gibbs free energy	-1115.2763522	Eh

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