Delta9_THC_Ag_Iso1_62

Title:	Delta9_THC_Ag_Iso1_62
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280868
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_62
O	-0.348748	1.555522	1.405756
O	-1.543554	-2.975266	0.879470
C	-2.565757	1.223268	0.552163
C	-2.472390	-0.296015	0.706081
C	-1.745645	1.953518	1.612134
C	-4.035799	1.608717	0.447532
C	-1.030092	-0.698557	0.914783
C	-4.625141	1.028085	-0.837485
C	-3.142672	-0.940662	-0.488837
C	-4.114902	-0.348307	-1.176733
C	-0.059561	0.278022	1.175412
C	-2.119656	1.612866	3.046983
C	-1.724681	3.455080	1.396024
C	-0.600573	-2.024785	0.965839
C	1.322701	-0.050659	1.252182
C	-4.774534	-1.012610	-2.347651
C	1.720356	-1.414642	1.252326
C	0.749763	-2.378288	1.115904
C	3.171029	-1.787562	1.439623
C	4.083504	-1.382694	0.272818
C	3.752267	-2.091216	-1.042782
C	4.318276	-1.416643	-2.292932
C	3.612625	-0.116650	-2.672288
H	-2.092505	1.479501	-0.405396
H	-3.028018	-0.593903	1.604250
H	-4.575984	1.220519	1.315015
H	-4.165423	2.690918	0.450208
H	-5.715533	0.998676	-0.771273
H	-4.404574	1.690802	-1.681901
H	-2.836974	-1.941092	-0.762802
H	-3.159713	1.878386	3.235622
H	-1.494939	2.175045	3.739933
H	-1.996735	0.551881	3.263045
H	-1.512609	3.698522	0.354516
H	-0.956995	3.908327	2.021993
H	-2.682532	3.895373	1.666994
H	1.984072	0.703491	1.668054
H	-4.700197	-0.387717	-3.241021
H	-4.328834	-1.981431	-2.567592
H	-5.839551	-1.162220	-2.156476
H	1.021538	-3.427550	1.137246
H	3.239706	-2.865671	1.593482
H	3.538015	-1.317300	2.354329
H	4.043678	-0.293139	0.158552
H	5.118172	-1.599008	0.544640
H	-1.157904	-3.848618	0.968595
H	2.663517	-2.187992	-1.161636
H	4.120381	-3.117475	-0.988155
H	5.382822	-1.213223	-2.156851
H	4.242901	-2.105825	-3.134808
H	2.531445	-0.302813	-2.857559
H	3.967610	0.300543	-3.613893
H	3.782750	0.679582	-1.931157
Ag	1.725018	0.323506	-0.942101

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	1.467077
O1	C11	1.329922
O2	C14	1.341673
O2	H46	0.958860
C3	C4	1.529911
C3	C5	1.526233
C3	C6	1.523333
C3	H24	1.098427
C4	C9	1.514159
C4	C7	1.511893
C4	H25	1.097346
C5	C12	1.521420
C5	C13	1.517179
C6	C8	1.528308
C6	H26	1.093172
C6	H27	1.089940
C7	C11	1.401272
C7	C14	1.394982
C8	C10	1.506615
C8	H29	1.095848
C8	H28	1.092796
C9	C10	1.330157
C9	H30	1.081373
C10	C16	1.499154
C11	C15	1.422875
C12	H31	1.089864
C12	H33	1.089716
C12	H32	1.089264
C13	H34	1.090402
C13	H35	1.089317
C13	H36	1.088467
C14	C18	1.403884
C15	Ag54	2.262020
C15	C17	1.420767
C15	H37	1.085865
C16	H38	1.092761
C16	H40	1.092333
C16	H39	1.088869
C17	C19	1.509504
C17	C18	1.374509
C18	H41	1.084098
C19	C20	1.535566
C19	H43	1.092022
C19	H42	1.091196
C20	C21	1.530531
C20	H44	1.096254
C20	H45	1.091429
C21	C22	1.529147
C21	H47	1.099486
C21	H48	1.091650
C22	C23	1.527035
C22	H49	1.092317
C22	H50	1.090600
C23	H51	1.112624
C23	H53	1.101001
C23	H52	1.089350

Total SCF energy

	Value	Units
Total Energy	-1115.66027380	Eh
Nuclear Repulsion	2468.27110009	Eh
Electronic Energy	-3583.93137390	Eh
One Electron Energy	-6461.98948377	Eh
Two Electron Energy	2878.05810987	Eh
Potential Energy	-2136.28472607	Eh
Kinetic Energy	1020.62445226	Eh
Virial Ratio	2.09311537
Dispersion correction	-0.030686762	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-120.12695	121.84780	1.72085
y	-27.95520	27.44242	-0.51278
z	60.61362	-61.22880	-0.61517
μ [Debye]			4.82454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.6602738	Eh
Nuclear Repulsion	2468.27110009	Eh
Zero point vibrational energy	0.47387565	Eh
Dispersion correction	-0.030686762	Eh

Report data

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