Delta9_THC_Ag_Iso2_3

Title:	Delta9_THC_Ag_Iso2_3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280859
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_Iso2_3
O	-0.467529	2.651032	-0.619918
O	0.150526	-0.412316	2.959891
C	-2.217584	1.067055	-0.373354
C	-1.671353	0.515831	0.944375
C	-1.911108	2.559862	-0.505604
C	-3.645482	0.586726	-0.574024
C	-0.216729	0.929460	1.055473
C	-3.617139	-0.925133	-0.797940
C	-1.822718	-0.996379	0.945624
C	-2.685152	-1.657170	0.133476
C	0.304881	1.900645	0.183746
C	-2.371463	3.402845	0.675931
C	-2.423097	3.135009	-1.813549
C	0.681843	0.350697	1.968678
C	1.679854	2.093793	0.069743
C	-2.885984	-3.139320	0.231526
C	2.558569	1.360732	0.848853
C	2.050291	0.533760	1.847210
C	4.031946	1.357670	0.548734
C	4.362679	0.516379	-0.699137
C	3.817659	-0.921347	-0.680404
C	2.459074	-1.095922	-1.380496
C	2.531218	-1.055095	-2.903692
H	-1.626072	0.613348	-1.185080
H	-2.254136	0.913937	1.782087
H	-4.252328	0.825583	0.303054
H	-4.115749	1.069080	-1.429551
H	-4.613118	-1.356164	-0.671998
H	-3.336847	-1.154431	-1.831246
H	-1.364482	-1.544090	1.765280
H	-2.161981	4.453897	0.483408
H	-1.865594	3.126301	1.600333
H	-3.446331	3.292691	0.825839
H	-1.975203	4.113609	-1.978959
H	-3.504788	3.259326	-1.787449
H	-2.161502	2.493069	-2.655591
H	2.037966	2.796252	-0.671825
H	-2.145675	-3.619073	0.869936
H	-3.875898	-3.338691	0.647605
H	-2.863975	-3.607376	-0.753918
H	2.722619	0.023266	2.527832
H	4.578114	0.958866	1.405598
H	4.389545	2.376119	0.390105
H	3.998535	1.038827	-1.587436
H	5.448146	0.485822	-0.798535
H	0.838669	-0.679461	3.571523
H	3.748085	-1.273785	0.351100
H	4.525699	-1.586690	-1.178674
H	2.060407	-2.090966	-1.080398
H	1.805542	-0.270830	-1.038556
H	2.948733	-0.108773	-3.246466
H	1.548264	-1.162529	-3.363533
H	3.166620	-1.856966	-3.279634
Ag	0.078071	-1.419681	-0.356920

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	1.450965
O1	C11	1.343716
O2	C14	1.359040
O2	H46	0.958645
C3	C5	1.529670
C3	C4	1.529257
C3	C6	1.519828
C3	H24	1.102105
C4	C9	1.519767
C4	C7	1.516365
C4	H25	1.095393
C5	C12	1.522686
C5	C13	1.517777
C6	C8	1.528614
C6	H26	1.092969
C6	H27	1.088918
C7	C14	1.405824
C7	C11	1.405413
C8	C10	1.507320
C8	H29	1.094926
C8	H28	1.092531
C9	Ag54	2.342820
C9	C10	1.356474
C9	H30	1.087108
C10	C16	1.498905
C11	C15	1.393145
C12	H33	1.090847
C12	H32	1.089449
C12	H31	1.088879
C13	H36	1.090667
C13	H35	1.089124
C13	H34	1.088865
C14	C18	1.385971
C15	C17	1.384388
C15	H37	1.082412
C16	H39	1.092154
C16	H40	1.091174
C16	H38	1.088939
C17	C19	1.503636
C17	C18	1.392460
C18	H41	1.084378
C19	C20	1.540888
C19	H42	1.091586
C19	H43	1.090999
C20	C21	1.537678
C20	H44	1.092990
C20	H45	1.090437
C21	C22	1.538297
C21	H47	1.092270
C21	H48	1.091913
C22	C23	1.525450
C22	H49	1.113152
C22	H50	1.106709
C23	H52	1.090502
C23	H53	1.089984
C23	H51	1.089650

Total SCF energy

	Value	Units
Total Energy	-1115.67201296	Eh
Nuclear Repulsion	2552.11468781	Eh
Electronic Energy	-3667.78670077	Eh
One Electron Energy	-6628.90516688	Eh
Two Electron Energy	2961.11846611	Eh
Potential Energy	-2136.22701041	Eh
Kinetic Energy	1020.55499745	Eh
Virial Ratio	2.09320126
Dispersion correction	-0.034583217	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.71078	7.34712	-0.36366
y	102.85365	-104.32413	-1.47048
z	10.81929	-10.95535	-0.13606
μ [Debye]			3.86576

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67201296	Eh
Final Single Point Energy	-1115.71425046
Nuclear Repulsion	2552.11468781	Eh
Zero point vibrational energy	0.47385896	Eh
Dispersion correction	-0.034583217	Eh


Total enthalpy	-1115.21482564	Eh
Final Gibbs free energy	-1115.29026246	Eh

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