Delta9_THC_Ag_Iso1_77

Title:	Delta9_THC_Ag_Iso1_77
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280865
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
Delta9_THC_Ag_Iso1_77
O	-0.769739	1.140694	-1.312742
O	-1.298547	-2.502855	1.660619
C	-2.967711	0.952564	-0.377268
C	-2.541291	-0.174210	0.569391
C	-1.826615	1.921430	-0.671350
C	-4.252994	1.570128	0.159841
C	-1.193991	-0.723246	0.145593
C	-5.379203	0.539906	0.094489
C	-3.667215	-1.186899	0.628325
C	-4.940516	-0.862297	0.424365
C	-0.417025	-0.028707	-0.779641
C	-1.231758	2.587000	0.562297
C	-2.196849	2.954224	-1.719194
C	-0.638550	-1.904033	0.658220
C	0.833811	-0.537830	-1.241046
C	-6.036467	-1.882626	0.494176
C	1.289247	-1.802545	-0.792546
C	0.556642	-2.449979	0.179824
C	2.519586	-2.436033	-1.395589
C	3.659093	-2.774130	-0.420996
C	4.274175	-1.563560	0.292430
C	3.747994	-1.321267	1.711057
C	4.037530	0.077499	2.243470
H	-3.201506	0.486757	-1.342005
H	-2.414890	0.242757	1.577589
H	-4.099879	1.891022	1.194014
H	-4.537822	2.455298	-0.408912
H	-6.193897	0.828744	0.763148
H	-5.817238	0.530317	-0.909687
H	-3.421270	-2.209129	0.875425
H	-1.987353	3.185601	1.070081
H	-0.418436	3.254239	0.273190
H	-0.853507	1.858127	1.281339
H	-2.886216	3.689603	-1.308389
H	-2.663904	2.481038	-2.582506
H	-1.303532	3.479755	-2.055373
H	1.224666	-0.117302	-2.163805
H	-6.753568	-1.627199	1.277628
H	-6.593596	-1.915740	-0.445176
H	-5.648728	-2.879546	0.697185
H	0.894906	-3.401622	0.574534
H	2.908526	-1.782569	-2.179728
H	2.206741	-3.356086	-1.894278
H	3.315705	-3.500106	0.320367
H	4.428137	-3.285211	-1.000084
H	-0.859752	-3.314315	1.922399
H	4.121082	-0.666339	-0.333526
H	5.359520	-1.667492	0.337713
H	2.673989	-1.524538	1.761047
H	4.210366	-2.047692	2.382529
H	3.530818	0.895027	1.673684
H	5.097446	0.326373	2.187128
H	3.705864	0.203827	3.272693
Ag	2.168293	0.661772	0.134684

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	1.462163
O1	C11	1.332705
O2	C14	1.341263
O2	H46	0.958925
C3	C4	1.532194
C3	C5	1.525544
C3	C6	1.523753
C3	H24	1.096519
C4	C9	1.515492
C4	C7	1.515342
C4	H25	1.098318
C5	C12	1.522735
C5	C13	1.517140
C6	C8	1.527735
C6	H26	1.093586
C6	H27	1.090015
C7	C14	1.401984
C7	C11	1.393599
C8	C10	1.505801
C8	H29	1.095598
C8	H28	1.092821
C9	C10	1.329760
C9	H30	1.080047
C10	C16	1.499017
C11	C15	1.427127
C12	H33	1.091490
C12	H32	1.091001
C12	H31	1.089537
C13	H35	1.089657
C13	H36	1.089594
C13	H34	1.088471
C14	C18	1.398357
C15	Ag54	2.261088
C15	C17	1.417067
C15	H37	1.086782
C16	H39	1.092644
C16	H38	1.092371
C16	H40	1.088762
C17	C19	1.509537
C17	C18	1.378907
C18	H41	1.084363
C19	C20	1.537081
C19	H42	1.092320
C19	H43	1.092273
C20	C21	1.533878
C20	H44	1.092966
C20	H45	1.089943
C21	C22	1.532343
C21	H47	1.104656
C21	H48	1.091250
C22	C23	1.524415
C22	H49	1.094214
C22	H50	1.091950
C23	H51	1.117929
C23	H52	1.090199
C23	H53	1.088697

Total SCF energy

	Value	Units
Total Energy	-1115.65372542	Eh
Nuclear Repulsion	2479.50435795	Eh
Electronic Energy	-3595.15808337	Eh
One Electron Energy	-6484.54304016	Eh
Two Electron Energy	2889.38495679	Eh
Potential Energy	-2136.29101813	Eh
Kinetic Energy	1020.63729270	Eh
Virial Ratio	2.09309520
Dispersion correction	-0.031567957	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-159.03107	161.07493	2.04386
y	-56.62233	56.38821	-0.23412
z	0.75545	-0.12209	0.63337
μ [Debye]			5.47126

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65372542	Eh
Final Single Point Energy	-1115.70524363
Nuclear Repulsion	2479.50435795	Eh
Zero point vibrational energy	0.47337069	Eh
Dispersion correction	-0.031567957	Eh


Total enthalpy	-1115.20607329	Eh
Final Gibbs free energy	-1115.28242588	Eh

Report data

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