Delta9_THC_Ag_Iso1_12

Title:	Delta9_THC_Ag_Iso1_12
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280879
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_12
O	-0.330913	1.543501	1.391364
O	-1.551572	-2.974995	0.824873
C	-2.547550	1.231390	0.529892
C	-2.462343	-0.289781	0.669328
C	-1.726253	1.947132	1.598811
C	-4.015560	1.624899	0.425850
C	-1.023420	-0.702343	0.880908
C	-4.604953	1.059310	-0.865810
C	-3.131094	-0.918943	-0.534602
C	-4.099366	-0.315522	-1.218460
C	-0.048066	0.265905	1.154383
C	-2.105365	1.594759	3.029520
C	-1.696589	3.450509	1.397454
C	-0.602884	-2.031602	0.924325
C	1.331687	-0.071927	1.236874
C	-4.758341	-0.964210	-2.398414
C	1.720004	-1.439023	1.230007
C	0.744178	-2.395149	1.080053
C	3.166767	-1.822874	1.424997
C	4.090667	-1.414769	0.268428
C	3.764293	-2.110510	-1.055237
C	4.343742	-1.429607	-2.295765
C	3.648929	-0.122700	-2.670614
H	-2.070621	1.494469	-0.423913
H	-3.023280	-0.593637	1.562194
H	-4.559233	1.231092	1.288597
H	-4.140023	2.707656	0.438675
H	-5.695579	1.033580	-0.801837
H	-4.380288	1.729348	-1.703342
H	-2.828159	-1.917252	-0.819312
H	-1.478640	2.146446	3.729072
H	-1.989854	0.531019	3.235830
H	-3.144130	1.865044	3.218523
H	-1.481876	3.703022	0.358669
H	-0.927377	3.893355	2.028940
H	-2.652497	3.893099	1.671606
H	1.995104	0.674011	1.664046
H	-4.677779	-0.330506	-3.285013
H	-4.316766	-1.932951	-2.626881
H	-5.824759	-1.110349	-2.212455
H	1.008671	-3.446366	1.095565
H	3.227365	-2.902634	1.570518
H	3.530075	-1.362300	2.346078
H	4.058536	-0.324153	0.162369
H	5.121831	-1.640113	0.546071
H	-1.172807	-3.851805	0.909328
H	2.675790	-2.199271	-1.182353
H	4.125335	-3.139584	-1.006501
H	5.408393	-1.233889	-2.149607
H	4.270981	-2.112120	-3.143295
H	3.818077	0.667084	-1.922321
H	2.568168	-0.300081	-2.866404
H	4.014553	0.299779	-3.605813
Ag	1.750698	0.315129	-0.951739

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	1.467285
O1	C11	1.329817
O2	C14	1.341600
O2	H46	0.958849
C3	C4	1.529923
C3	C5	1.526238
C3	C6	1.523393
C3	H24	1.098370
C4	C9	1.514107
C4	C7	1.511778
C4	H25	1.097355
C5	C12	1.521454
C5	C13	1.517092
C6	C8	1.528287
C6	H26	1.093159
C6	H27	1.089962
C7	C11	1.401288
C7	C14	1.394871
C8	C10	1.506699
C8	H29	1.095849
C8	H28	1.092804
C9	C10	1.330161
C9	H30	1.081411
C10	C16	1.499112
C11	C15	1.422903
C12	H33	1.089866
C12	H32	1.089702
C12	H31	1.089273
C13	H34	1.090385
C13	H35	1.089300
C13	H36	1.088488
C14	C18	1.403921
C15	Ag54	2.261727
C15	C17	1.421193
C15	H37	1.085828
C16	H38	1.092762
C16	H40	1.092330
C16	H39	1.088873
C17	C19	1.509465
C17	C18	1.374372
C18	H41	1.084091
C19	C20	1.535511
C19	H43	1.092022
C19	H42	1.091206
C20	C21	1.530577
C20	H44	1.096232
C20	H45	1.091405
C21	C22	1.529150
C21	H47	1.099489
C21	H48	1.091659
C22	C23	1.526854
C22	H49	1.092314
C22	H50	1.090608
C23	H52	1.112584
C23	H51	1.101051
C23	H53	1.089388

Total SCF energy

	Value	Units
Total Energy	-1115.66527545	Eh
Nuclear Repulsion	2466.56955769	Eh
Electronic Energy	-3582.23483314	Eh
One Electron Energy	-6458.52101419	Eh
Two Electron Energy	2876.28618105	Eh
Potential Energy	-2136.28006620	Eh
Kinetic Energy	1020.61479075	Eh
Virial Ratio	2.09313062
Dispersion correction	-0.030682202	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-120.78401	122.50580	1.72178
y	-27.61623	27.09559	-0.52064
z	59.95697	-60.56326	-0.60629
μ [Debye]			4.82485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66527545	Eh
Nuclear Repulsion	2466.56955769	Eh
Zero point vibrational energy	0.47387549	Eh
Dispersion correction	-0.030682202	Eh

Report data

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