Delta9_THC_Ag_Iso1_144

Title:	Delta9_THC_Ag_Iso1_144
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280878
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
Delta9_THC_Ag_Iso1_144
O	-0.540916	1.431856	1.600703
O	-1.428860	-2.851089	-0.302941
C	-2.555708	1.188903	0.186398
C	-2.551397	-0.203742	0.834003
C	-1.697145	2.145638	1.030403
C	-3.973851	1.674543	-0.083085
C	-1.123514	-0.693944	0.720817
C	-4.678621	0.702785	-1.022649
C	-3.646928	-1.099633	0.322111
C	-4.603952	-0.716629	-0.522330
C	-0.176707	0.232205	1.148191
C	-2.421140	2.721277	2.234335
C	-1.101250	3.250404	0.171995
C	-0.645812	-1.923027	0.252419
C	1.209023	-0.076476	1.200850
C	-5.685171	-1.645816	-0.978140
C	1.640125	-1.388378	0.848518
C	0.712184	-2.267584	0.343444
C	3.081538	-1.788948	1.062687
C	3.736052	-2.537544	-0.103575
C	3.742809	-1.802361	-1.443795
C	4.490726	-0.466204	-1.477616
C	5.969836	-0.561045	-1.122443
H	-2.066369	1.082126	-0.789467
H	-2.730037	-0.073994	1.910017
H	-4.534572	1.733622	0.852464
H	-3.965064	2.676330	-0.516341
H	-5.728182	0.983166	-1.130553
H	-4.252056	0.759772	-2.029851
H	-3.718313	-2.088972	0.769026
H	-1.708931	3.247605	2.868051
H	-2.892781	1.941647	2.832017
H	-3.187074	3.429307	1.921735
H	-1.886915	3.851210	-0.286038
H	-0.499850	2.826406	-0.637496
H	-0.472873	3.907601	0.771524
H	1.833453	0.551015	1.832160
H	-6.662019	-1.284863	-0.649645
H	-5.716571	-1.688908	-2.069248
H	-5.546074	-2.656486	-0.597346
H	0.992542	-3.259060	0.015097
H	3.119726	-2.428355	1.947984
H	3.666107	-0.901420	1.317562
H	4.758867	-2.782073	0.187788
H	3.238444	-3.498711	-0.244110
H	-2.328059	-2.518249	-0.409633
H	2.708850	-1.659263	-1.782907
H	4.196470	-2.457382	-2.191086
H	4.389042	-0.031901	-2.475582
H	4.041924	0.260386	-0.764290
H	6.469320	-1.273272	-1.780858
H	6.119777	-0.893660	-0.095349
H	6.466098	0.401877	-1.234803
Ag	1.937740	0.815498	-0.736462

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	1.473632
O1	C11	1.332883
O2	C14	1.335248
O2	H46	0.964741
C3	C5	1.537796
C3	C4	1.535862
C3	C6	1.523022
C3	H24	1.096889
C4	C7	1.513922
C4	C9	1.504939
C4	H25	1.098432
C5	C13	1.520678
C5	C12	1.518216
C6	C8	1.524400
C6	H26	1.092314
C6	H27	1.091497
C7	C14	1.399372
C7	C11	1.391705
C8	C10	1.506861
C8	H29	1.095290
C8	H28	1.091712
C9	C10	1.332542
C9	H30	1.087943
C10	C16	1.496725
C11	C15	1.420670
C12	H32	1.089721
C12	H31	1.088971
C12	H33	1.088889
C13	H35	1.093952
C13	H34	1.089969
C13	H36	1.089128
C14	C18	1.403979
C15	Ag54	2.253846
C15	C17	1.425157
C15	H37	1.087295
C16	H39	1.092410
C16	H38	1.091984
C16	H40	1.088947
C17	C19	1.511290
C17	C18	1.374474
C18	H41	1.081405
C19	C20	1.532629
C19	H43	1.092881
C19	H42	1.092726
C20	C21	1.528636
C20	H45	1.091424
C20	H44	1.091255
C21	C22	1.531613
C21	H47	1.097518
C21	H48	1.092385
C22	C23	1.524109
C22	H50	1.112740
C22	H49	1.093112
C23	H51	1.090991
C23	H52	1.089971
C23	H53	1.089091

Total SCF energy

	Value	Units
Total Energy	-1115.66296663	Eh
Nuclear Repulsion	2480.69049663	Eh
Electronic Energy	-3596.35346326	Eh
One Electron Energy	-6485.70425074	Eh
Two Electron Energy	2889.35078748	Eh
Potential Energy	-2136.20114661	Eh
Kinetic Energy	1020.53817998	Eh
Virial Ratio	2.09321041
Dispersion correction	-0.031788018	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-129.00391	129.52180	0.51789
y	-55.48777	56.20211	0.71435
z	44.66386	-45.45024	-0.78639
μ [Debye]			3.00417

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66296663	Eh
Nuclear Repulsion	2480.69049663	Eh
Zero point vibrational energy	0.47385008	Eh
Dispersion correction	-0.031788018	Eh

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