Delta9_THC_Ag_Iso1_19

Title:	Delta9_THC_Ag_Iso1_19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280875
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_19
O	-0.381190	1.567266	1.199205
O	-1.486012	-2.998915	0.812772
C	-2.624935	1.164297	0.455303
C	-2.484701	-0.349708	0.627230
C	-1.777151	1.932825	1.465353
C	-4.107974	1.509563	0.410602
C	-1.024722	-0.711055	0.778404
C	-4.735978	0.894895	-0.839701
C	-3.188105	-1.029497	-0.528680
C	-4.204210	-0.472615	-1.182012
C	-0.072525	0.291919	0.981250
C	-2.075424	1.604921	2.920761
C	-1.806368	3.430680	1.226684
C	-0.559055	-2.029229	0.835462
C	1.323171	-0.003544	1.000311
C	-4.895484	-1.170487	-2.314370
C	1.753748	-1.354471	1.004394
C	0.800256	-2.347206	0.933781
C	3.216522	-1.690908	1.163725
C	3.858198	-2.483990	0.013777
C	3.874085	-1.756425	-1.336180
C	2.734834	-2.146838	-2.283017
C	2.524011	-1.162863	-3.429541
H	-2.202214	1.416972	-0.526556
H	-2.993072	-0.648303	1.552712
H	-4.599384	1.119950	1.305961
H	-4.266670	2.587872	0.404658
H	-5.821390	0.838119	-0.726451
H	-4.569136	1.550389	-1.701887
H	-2.868454	-2.025905	-0.801749
H	-1.912636	0.551491	3.147113
H	-3.113191	1.844039	3.152530
H	-1.436716	2.195873	3.575949
H	-1.651892	3.663391	0.172669
H	-1.021708	3.913495	1.807838
H	-2.761396	3.849974	1.538016
H	1.988093	0.772342	1.367003
H	-4.436367	-2.132138	-2.538204
H	-5.947869	-1.341493	-2.076960
H	-4.872929	-0.558175	-3.219187
H	1.096834	-3.389488	0.973122
H	3.327744	-2.266939	2.084910
H	3.780037	-0.767070	1.311537
H	4.880576	-2.708872	0.317708
H	3.361263	-3.451343	-0.096464
H	-1.080003	-3.862761	0.904307
H	4.823485	-1.932801	-1.844505
H	3.862937	-0.669134	-1.153444
H	2.952534	-3.128574	-2.708810
H	1.802096	-2.280264	-1.724665
H	1.714985	-1.465724	-4.091807
H	3.428210	-1.033021	-4.025061
H	2.279908	-0.121740	-3.101718
Ag	1.567846	0.342378	-1.220062

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	1.467370
O1	C11	1.330146
O2	C14	1.341661
O2	H46	0.958881
C3	C4	1.530175
C3	C5	1.526294
C3	C6	1.523355
C3	H24	1.098447
C4	C9	1.514272
C4	C7	1.511610
C4	H25	1.097323
C5	C12	1.521414
C5	C13	1.517032
C6	C8	1.528222
C6	H26	1.093138
C6	H27	1.089940
C7	C14	1.399173
C7	C11	1.397778
C8	C10	1.506664
C8	H29	1.095844
C8	H28	1.092780
C9	C10	1.330199
C9	H30	1.081468
C10	C16	1.499040
C11	C15	1.426755
C12	H32	1.089887
C12	H31	1.089702
C12	H33	1.089240
C13	H34	1.090397
C13	H35	1.089285
C13	H36	1.088491
C14	C18	1.399465
C15	Ag54	2.260439
C15	C17	1.417892
C15	H37	1.085626
C16	H40	1.092762
C16	H39	1.092301
C16	H38	1.088881
C17	C19	1.509399
C17	C18	1.378280
C18	H41	1.084370
C19	C20	1.537240
C19	H43	1.092188
C19	H42	1.092137
C20	C21	1.533619
C20	H45	1.093101
C20	H44	1.090047
C21	C22	1.531932
C21	H48	1.102596
C21	H47	1.091267
C22	C23	1.525507
C22	H50	1.095244
C22	H49	1.092016
C23	H53	1.118477
C23	H52	1.090449
C23	H51	1.088505

Total SCF energy

	Value	Units
Total Energy	-1115.65933432	Eh
Nuclear Repulsion	2501.62172678	Eh
Electronic Energy	-3617.28106109	Eh
One Electron Energy	-6528.58784036	Eh
Two Electron Energy	2911.30677926	Eh
Potential Energy	-2136.29373995	Eh
Kinetic Energy	1020.63440563	Eh
Virial Ratio	2.09310379
Dispersion correction	-0.031438296	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-122.11904	123.56658	1.44754
y	-39.54566	38.91357	-0.63209
z	66.70734	-67.32290	-0.61557
μ [Debye]			4.30895

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65933432	Eh
Final Single Point Energy	-1115.70732965
Nuclear Repulsion	2501.62172678	Eh
Zero point vibrational energy	0.4733889	Eh
Dispersion correction	-0.031438296	Eh


Total enthalpy	-1115.20807109	Eh
Final Gibbs free energy	-1115.28464403	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License