Delta9_THC_Ag_Iso1_107

Title:	Delta9_THC_Ag_Iso1_107
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280886
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_107
O	-0.498421	1.529765	1.291851
O	-1.575419	-3.024069	0.723404
C	-2.708958	1.147929	0.444044
C	-2.573621	-0.370298	0.577602
C	-1.905412	1.885845	1.511263
C	-4.189448	1.493807	0.347551
C	-1.120747	-0.735944	0.779558
C	-4.764425	0.914687	-0.944654
C	-3.226234	-1.016323	-0.626256
C	-4.215520	-0.441499	-1.304762
C	-0.176105	0.263201	1.047231
C	-2.262349	1.513685	2.942610
C	-1.927360	3.390287	1.317630
C	-0.656958	-2.051147	0.817214
C	1.214730	-0.029494	1.115869
C	-4.856767	-1.105927	-2.485505
C	1.648064	-1.383510	1.103007
C	0.702618	-2.371098	0.961841
C	3.109813	-1.713641	1.283866
C	3.991942	-1.282561	0.104472
C	3.680907	-2.012336	-1.210170
C	3.799603	-1.136470	-2.454860
C	3.647938	-1.900384	-3.759720
H	-2.245683	1.429669	-0.511237
H	-3.120145	-0.695563	1.471835
H	-4.716828	1.079050	1.210633
H	-4.349188	2.571882	0.365327
H	-5.853420	0.853196	-0.877347
H	-4.564534	1.595251	-1.780032
H	-2.892348	-2.003372	-0.915713
H	-3.308849	1.746031	3.139461
H	-1.651184	2.083798	3.641140
H	-2.108126	0.453712	3.142929
H	-1.728012	3.655588	0.279008
H	-1.169905	3.855614	1.947062
H	-2.895910	3.798963	1.599939
H	1.856311	0.737736	1.539026
H	-4.383586	-2.057889	-2.720831
H	-5.916820	-1.288956	-2.296347
H	-4.801352	-0.465304	-3.369001
H	1.001200	-3.413170	0.977458
H	3.214224	-2.788323	1.440606
H	3.469833	-1.227843	2.193263
H	3.893479	-0.196171	-0.027144
H	5.038497	-1.432592	0.372710
H	-1.168414	-3.888568	0.803727
H	2.676136	-2.447309	-1.180363
H	4.359814	-2.860212	-1.322847
H	3.014688	-0.332385	-2.443886
H	4.741159	-0.582305	-2.440045
H	4.450994	-2.631487	-3.860048
H	3.694272	-1.237115	-4.622150
H	2.700872	-2.441471	-3.795954
Ag	1.623403	0.377286	-1.078125

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	1.467841
O1	C11	1.329628
O2	C14	1.341249
O2	H46	0.958887
C3	C4	1.530087
C3	C5	1.526159
C3	C6	1.523415
C3	H24	1.098437
C4	C9	1.514109
C4	C7	1.511730
C4	H25	1.097332
C5	C12	1.521401
C5	C13	1.517011
C6	C8	1.528323
C6	H26	1.093190
C6	H27	1.089990
C7	C11	1.400817
C7	C14	1.395090
C8	C10	1.506723
C8	H29	1.095892
C8	H28	1.092804
C9	C10	1.330218
C9	H30	1.081449
C10	C16	1.498938
C11	C15	1.422956
C12	H31	1.089907
C12	H33	1.089704
C12	H32	1.089264
C13	H34	1.090349
C13	H35	1.089244
C13	H36	1.088487
C14	C18	1.404184
C15	Ag54	2.268500
C15	C17	1.421725
C15	H37	1.085970
C16	H40	1.092719
C16	H39	1.092242
C16	H38	1.088811
C17	C19	1.509439
C17	C18	1.374455
C18	H41	1.084117
C19	C20	1.534585
C19	H43	1.092070
C19	H42	1.091059
C20	C21	1.535447
C20	H44	1.098754
C20	H45	1.090751
C21	C22	1.526592
C21	H47	1.095288
C21	H48	1.092019
C22	C23	1.519614
C22	H49	1.123728
C22	H50	1.092633
C23	H53	1.091340
C23	H51	1.090631
C23	H52	1.088971

Total SCF energy

	Value	Units
Total Energy	-1115.65994122	Eh
Nuclear Repulsion	2462.57284713	Eh
Electronic Energy	-3578.23278835	Eh
One Electron Energy	-6450.61937201	Eh
Two Electron Energy	2872.38658367	Eh
Potential Energy	-2136.28408772	Eh
Kinetic Energy	1020.62414650	Eh
Virial Ratio	2.09311537
Dispersion correction	-0.030466755	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-121.21843	122.76247	1.54403
y	-39.20482	38.70268	-0.50213
z	57.00846	-57.42859	-0.42013
μ [Debye]			4.26286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.65994122	Eh
Final Single Point Energy	-1115.70599891
Nuclear Repulsion	2462.57284713	Eh
Zero point vibrational energy	0.47314447	Eh
Dispersion correction	-0.030466755	Eh


Total enthalpy	-1115.2068341	Eh
Final Gibbs free energy	-1115.2839466	Eh

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