CBD_Ag_Iso3_168

Title:	CBD_Ag_Iso3_168
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280700
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
CBD_Ag_Iso3_168
O	1.100620	2.276985	1.770655
O	-0.366950	-1.677737	-0.405115
C	-1.377747	1.186965	-1.101952
C	-0.969396	1.098348	0.383403
C	-2.671568	2.002218	-1.191571
C	-3.828171	1.327135	-0.457916
C	-2.126934	0.638258	1.247473
C	0.328101	0.358350	0.654020
C	-3.438534	0.745753	0.885496
C	-0.269925	1.736893	-1.972460
C	1.359624	1.019666	1.330134
C	0.626461	-0.938822	0.241871
C	-4.555715	0.547141	1.872961
C	0.228095	3.124584	-1.685106
C	2.872121	-0.843229	1.084482
C	2.602740	0.436194	1.536802
C	1.852724	-1.537633	0.442531
C	4.231020	-1.466918	1.261361
C	0.228815	1.000965	-2.957563
C	4.949889	-1.738689	-0.068635
C	5.164590	-0.541322	-0.999059
C	6.309184	0.411655	-0.644647
C	6.048732	1.376010	0.508083
H	-1.593244	0.178783	-1.474087
H	-0.782854	2.123333	0.713340
H	-2.939724	2.159812	-2.236387
H	-2.504358	2.990813	-0.757213
H	-4.285898	0.550373	-1.078886
H	-4.630610	2.047158	-0.280621
H	-1.893709	0.402327	2.284056
H	-4.229855	0.035761	2.777818
H	-5.391111	-0.000056	1.434320
H	-4.943449	1.526979	2.161113
H	1.010050	3.406991	-2.386826
H	-0.573233	3.862137	-1.764576
H	0.638141	3.203120	-0.675769
H	3.374446	0.997755	2.050818
H	2.019900	-2.552719	0.097309
H	4.836404	-0.828535	1.902736
H	4.118324	-2.415142	1.792905
H	1.014576	1.373712	-3.602070
H	-0.135986	0.000394	-3.158371
H	4.378027	-2.495804	-0.612778
H	5.914575	-2.202109	0.153743
H	5.369193	-0.943967	-1.993715
H	4.232206	0.026147	-1.096786
H	1.879471	2.645143	2.189821
H	0.033853	-2.454081	-0.800935
H	6.536610	1.002698	-1.534889
H	7.211238	-0.171864	-0.438344
H	6.856076	2.103756	0.592844
H	5.120886	1.930886	0.348282
H	5.977818	0.867334	1.469964
Ag	-2.512990	-1.494381	0.442567

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	C11	1.357200
O1	H47	0.958045
O2	Ag54	2.314665
O2	C12	1.396944
O2	H48	0.959180
C3	C4	1.543011
C3	C5	1.531875
C3	C10	1.512440
C3	H24	1.096063
C4	C8	1.518002
C4	C7	1.515980
C4	H25	1.092818
C5	C6	1.526996
C5	H27	1.092678
C5	H26	1.090130
C6	C9	1.514786
C6	H28	1.094750
C6	H29	1.092600
C7	Ag54	2.311939
C7	C9	1.364873
C7	H30	1.088376
C8	C11	1.399467
C8	C12	1.393392
C9	C13	1.504203
C10	C14	1.502093
C10	C19	1.326936
C11	C16	1.388700
C12	C17	1.379333
C13	H33	1.092452
C13	H32	1.090741
C13	H31	1.089248
C14	H36	1.092276
C14	H35	1.091983
C14	H34	1.087942
C15	C18	1.505616
C15	C17	1.390492
C15	C16	1.383504
C16	H37	1.084017
C17	H38	1.085139
C18	C20	1.536073
C18	H40	1.092872
C18	H39	1.088754
C19	H42	1.083765
C19	H41	1.082474
C20	C21	1.531494
C20	H43	1.093774
C20	H44	1.093082
C21	C22	1.530970
C21	H46	1.095861
C21	H45	1.092395
C22	C23	1.525320
C22	H50	1.093964
C22	H49	1.092513
C23	H52	1.092850
C23	H53	1.090411
C23	H51	1.090231

Total SCF energy

	Value	Units
Total Energy	-1115.64528311	Eh
Nuclear Repulsion	2452.46305620	Eh
Electronic Energy	-3568.10833931	Eh
One Electron Energy	-6431.10726004	Eh
Two Electron Energy	2862.99892073	Eh
Potential Energy	-2136.21890474	Eh
Kinetic Energy	1020.57362163	Eh
Virial Ratio	2.09315512
Dispersion correction	-0.031601112	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	199.00694	-200.99641	-1.98947
y	115.56733	-116.46527	-0.89794
z	-26.57308	27.06835	0.49526
μ [Debye]			5.68907

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.64528311	Eh
Final Single Point Energy	-1115.68562112
Nuclear Repulsion	2452.4630562	Eh
Zero point vibrational energy	0.47236566	Eh
Dispersion correction	-0.031601112	Eh


Total enthalpy	-1115.18615053	Eh
Final Gibbs free energy	-1115.26595886	Eh

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