Delta9_THC_Ag_Iso2_2

Title:	Delta9_THC_Ag_Iso2_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280860
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_2
O	-0.512429	2.674262	-0.568813
O	0.239710	-0.604093	2.791302
C	-2.290426	1.130039	-0.290075
C	-1.670253	0.483108	0.949446
C	-1.946741	2.618290	-0.358890
C	-3.742879	0.699897	-0.413539
C	-0.201231	0.857653	0.994320
C	-3.776131	-0.794781	-0.732558
C	-1.857692	-1.021794	0.859935
C	-2.792324	-1.607611	0.069892
C	0.288944	1.873456	0.154878
C	-2.299028	3.402813	0.897732
C	-2.527572	3.282916	-1.593462
C	0.732856	0.230118	1.837662
C	1.657321	2.076570	0.004058
C	-3.015736	-3.089670	0.075919
C	2.568093	1.327037	0.730474
C	2.094594	0.442316	1.694844
C	4.041693	1.455604	0.442224
C	4.437310	0.950783	-0.957148
C	4.660255	-0.556774	-1.107182
C	3.485246	-1.500831	-0.840845
C	2.254811	-1.234868	-1.706604
H	-1.773545	0.711250	-1.169499
H	-2.186233	0.837922	1.848293
H	-4.275905	0.897298	0.519925
H	-4.259741	1.247839	-1.199834
H	-4.770152	-1.209634	-0.549452
H	-3.589380	-0.963323	-1.798119
H	-1.348199	-1.634837	1.598657
H	-2.065878	4.456494	0.752563
H	-1.744210	3.055629	1.768700
H	-3.365098	3.317207	1.112298
H	-2.062833	4.257789	-1.732487
H	-3.600975	3.432835	-1.486476
H	-2.341093	2.685609	-2.486752
H	1.985488	2.830840	-0.699532
H	-3.976151	-3.303763	0.549706
H	-3.075387	-3.484577	-0.939423
H	-2.240423	-3.625550	0.621062
H	2.790239	-0.092672	2.332162
H	4.619671	0.928673	1.204584
H	4.317236	2.509143	0.517932
H	3.700792	1.301760	-1.685695
H	5.374244	1.435863	-1.235970
H	0.949099	-0.902575	3.362701
H	5.477164	-0.855497	-0.444898
H	5.022612	-0.738146	-2.123090
H	3.828146	-2.520720	-1.024990
H	3.198258	-1.460763	0.210836
H	1.795286	-0.267518	-1.451813
H	1.557717	-2.104064	-1.628189
H	2.483452	-1.187300	-2.771906
Ag	-0.095137	-1.340810	-0.638720

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	1.450673
O1	C11	1.344328
O2	C14	1.359607
O2	H46	0.958552
C3	C4	1.529558
C3	C5	1.528969
C3	C6	1.519831
C3	H24	1.102695
C4	C9	1.519169
C4	C7	1.516682
C4	H25	1.095470
C5	C12	1.522722
C5	C13	1.517650
C6	C8	1.528706
C6	H26	1.092904
C6	H27	1.088874
C7	C14	1.406252
C7	C11	1.405984
C8	C10	1.507480
C8	H29	1.094853
C8	H28	1.092570
C9	Ag54	2.335452
C9	C10	1.356793
C9	H30	1.086791
C10	C16	1.498816
C11	C15	1.391567
C12	H33	1.090813
C12	H32	1.089470
C12	H31	1.088888
C13	H36	1.090650
C13	H35	1.089089
C13	H34	1.088893
C14	C18	1.385552
C15	C17	1.385275
C15	H37	1.082430
C16	H38	1.092111
C16	H39	1.091068
C16	H40	1.088788
C17	C19	1.507022
C17	C18	1.391741
C18	H41	1.084578
C19	C20	1.539350
C19	H42	1.092203
C19	H43	1.091604
C20	C21	1.531321
C20	H44	1.093812
C20	H45	1.091279
C21	C22	1.530629
C21	H48	1.093740
C21	H47	1.093250
C22	C23	1.527824
C22	H49	1.091633
C22	H50	1.090871
C23	H52	1.116956
C23	H51	1.100840
C23	H53	1.090600

Total SCF energy

	Value	Units
Total Energy	-1115.67283794	Eh
Nuclear Repulsion	2548.29618467	Eh
Electronic Energy	-3663.96902261	Eh
One Electron Energy	-6621.31173101	Eh
Two Electron Energy	2957.34270839	Eh
Potential Energy	-2136.22121959	Eh
Kinetic Energy	1020.54838165	Eh
Virial Ratio	2.09320916
Dispersion correction	-0.034607908	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	5.50526	-5.96634	-0.46107
y	100.11596	-101.55577	-1.43981
z	31.66758	-31.88214	-0.21456
μ [Debye]			3.88128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.67283794	Eh
Final Single Point Energy	-1115.71689424
Nuclear Repulsion	2548.29618467	Eh
Zero point vibrational energy	0.47410553	Eh
Dispersion correction	-0.034607908	Eh


Total enthalpy	-1115.21745796	Eh
Final Gibbs free energy	-1115.29223913	Eh

Report data

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