exo_THC_Ag_Iso2_59

Title:	exo_THC_Ag_Iso2_59
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280810
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_59
O	-0.407360	0.492955	-2.926129
O	1.120073	-1.186541	1.251541
C	-2.137032	-0.163632	-1.409904
C	-1.082169	-0.665192	-0.424965
C	-1.599781	0.989454	-2.268207
C	-3.410103	0.097257	-0.602594
C	-1.507027	-2.087447	0.005200
C	0.324115	-0.514269	-0.889144
C	-3.830497	-1.128483	0.235708
C	-2.707159	-1.891319	0.885004
C	0.596019	0.047021	-2.135813
C	-1.248778	2.243605	-1.473852
C	-2.545744	1.320953	-3.407489
C	1.401659	-0.788885	-0.059299
C	1.901355	0.187132	-2.582423
C	2.964654	-0.155141	-1.759742
C	-2.754803	-2.362439	2.156187
C	2.707090	-0.637749	-0.477409
C	4.378491	0.113203	-2.199738
C	4.765203	1.599880	-2.143766
C	4.640414	2.249339	-0.760662
C	3.284336	2.891456	-0.469254
C	3.185937	3.430891	0.950974
H	-2.333425	-0.971927	-2.121835
H	-1.178895	-0.005610	0.462885
H	-4.242975	0.370131	-1.249851
H	-3.242230	0.945381	0.067136
H	-0.714842	-2.634672	0.513940
H	-1.774104	-2.657548	-0.886550
H	-4.304255	-1.858243	-0.431744
H	-4.585241	-0.851390	0.971102
H	-0.553817	2.042199	-0.657640
H	-2.146962	2.699151	-1.057616
H	-0.779514	2.970789	-2.135087
H	-3.474708	1.747785	-3.030663
H	-2.777353	0.428631	-3.988688
H	-2.083236	2.049167	-4.071957
H	2.071650	0.618788	-3.560190
H	-2.053828	-3.130554	2.478885
H	-3.626438	-2.201131	2.778329
H	3.530272	-0.860033	0.192994
H	5.066633	-0.456464	-1.571470
H	4.512082	-0.249820	-3.220586
H	4.162752	2.159512	-2.865218
H	5.796863	1.675544	-2.491333
H	4.867099	1.507248	0.013873
H	5.408768	3.019654	-0.658056
H	2.480354	2.172026	-0.641365
H	3.119172	3.702575	-1.184248
H	3.966090	4.167231	1.151870
H	2.224265	3.913388	1.131811
H	3.301384	2.627726	1.683551
H	1.951012	-1.369643	1.694772
Ag	-0.950541	-0.852312	2.554304

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	1.449566
O1	C11	1.352858
O2	C14	1.398471
O2	H53	0.959395
C3	C5	1.534578
C3	C6	1.529877
C3	C4	1.527875
C3	H24	1.094878
C4	C7	1.545431
C4	C8	1.488581
C4	H25	1.110262
C5	C12	1.525483
C5	C13	1.517465
C6	C9	1.543347
C6	H27	1.093633
C6	H26	1.089531
C7	C10	1.500946
C7	H29	1.091588
C7	H28	1.088958
C8	C11	1.393973
C8	C14	1.387501
C9	C10	1.505122
C9	H30	1.096580
C9	H31	1.089598
C10	C17	1.356514
C11	C15	1.386720
C12	H32	1.090751
C12	H33	1.089729
C12	H34	1.089145
C13	H36	1.089804
C13	H35	1.089568
C13	H37	1.088911
C14	C18	1.379061
C15	C16	1.387285
C15	H38	1.082292
C16	C19	1.504839
C16	C18	1.394140
C17	Ag54	2.386282
C17	H39	1.088807
C17	H40	1.082972
C18	H41	1.084656
C19	C20	1.537169
C19	H42	1.092145
C19	H43	1.091679
C20	C21	1.533084
C20	H44	1.093905
C20	H45	1.091261
C21	C22	1.528457
C21	H46	1.096353
C21	H47	1.092832
C22	C23	1.522406
C22	H49	1.093805
C22	H48	1.092515
C23	H52	1.093193
C23	H50	1.091419
C23	H51	1.091017

Total SCF energy

	Value	Units
Total Energy	-1115.66018232	Eh
Nuclear Repulsion	2473.68995276	Eh
Electronic Energy	-3589.35013508	Eh
One Electron Energy	-6472.74295038	Eh
Two Electron Energy	2883.39281530	Eh
Potential Energy	-2136.25539102	Eh
Kinetic Energy	1020.59520871	Eh
Virial Ratio	2.09314660
Dispersion correction	-0.032780497	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	75.33626	-76.86564	-1.52937
y	74.27493	-75.32318	-1.04824
z	-189.72319	191.80124	2.07805
μ [Debye]			7.07886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66018232	Eh
Nuclear Repulsion	2473.68995276	Eh
Zero point vibrational energy	0.47452489	Eh
Dispersion correction	-0.032780497	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License