Delta9_THC_Ag_Iso1_69

Title:	Delta9_THC_Ag_Iso1_69
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280866
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_69
O	-0.725321	1.255338	-1.146626
O	-1.174645	-2.456011	1.842217
C	-2.923629	1.076002	-0.206860
C	-2.498521	-0.077636	0.707563
C	-1.771585	2.036159	-0.491239
C	-4.189910	1.690855	0.377795
C	-1.140781	-0.609154	0.309814
C	-5.329168	0.666913	0.363513
C	-3.616426	-1.105109	0.688912
C	-4.894954	-0.762549	0.551852
C	-0.355609	0.091296	-0.607980
C	-1.169896	2.681437	0.750273
C	-2.139311	3.085643	-1.523139
C	-0.593084	-1.781830	0.841603
C	0.895651	-0.414222	-1.053352
C	-5.991285	-1.782848	0.521800
C	1.343623	-1.683853	-0.594550
C	0.609588	-2.327725	0.374015
C	2.572741	-2.325894	-1.193247
C	3.931344	-1.656114	-0.930363
C	4.533133	-1.835030	0.465287
C	3.956865	-0.975427	1.590649
C	4.696139	-1.131339	2.914457
H	-3.176762	0.636136	-1.178088
H	-2.411436	0.322202	1.728438
H	-3.993426	2.018203	1.402281
H	-4.496277	2.574419	-0.181782
H	-6.075563	0.920688	1.120226
H	-5.860598	0.718481	-0.592546
H	-3.374052	-2.161755	0.735169
H	-0.814178	1.941719	1.469940
H	-1.911916	3.299157	1.255016
H	-0.337879	3.328074	0.468067
H	-2.833205	3.812338	-1.104282
H	-2.599599	2.624938	-2.396746
H	-1.245698	3.618725	-1.846005
H	1.304845	0.017277	-1.962356
H	-5.606501	-2.796503	0.620476
H	-6.702775	-1.605852	1.331285
H	-6.553094	-1.716961	-0.412520
H	0.930629	-3.275432	0.785401
H	2.422547	-2.367220	-2.274735
H	2.622416	-3.361520	-0.853233
H	4.635761	-2.078097	-1.648695
H	3.881761	-0.588155	-1.187488
H	-2.010669	-2.059763	2.099483
H	5.603868	-1.626811	0.404332
H	4.449753	-2.884900	0.760700
H	4.062021	0.098538	1.293562
H	2.900082	-1.221665	1.752754
H	4.269748	-0.498851	3.692135
H	5.749278	-0.872100	2.805299
H	4.638515	-2.164934	3.256617
Ag	2.214110	0.712302	0.417119

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	1.460781
O1	C11	1.334848
O2	C14	1.339389
O2	H46	0.960278
C3	C4	1.532242
C3	C5	1.526427
C3	C6	1.524248
C3	H24	1.095829
C4	C9	1.518473
C4	C7	1.511348
C4	H25	1.099836
C5	C12	1.523078
C5	C13	1.517055
C6	C8	1.531852
C6	H26	1.093313
C6	H27	1.089804
C7	C14	1.399264
C7	C11	1.396235
C8	C10	1.505781
C8	H29	1.095046
C8	H28	1.092759
C9	C10	1.330702
C9	H30	1.085074
C10	C16	1.497950
C11	C15	1.421111
C12	H31	1.091622
C12	H33	1.090886
C12	H32	1.089466
C13	H35	1.089634
C13	H36	1.089478
C13	H34	1.088584
C14	C18	1.401092
C15	Ag54	2.273692
C15	C17	1.422372
C15	H37	1.086241
C16	H40	1.092211
C16	H39	1.092159
C16	H38	1.088711
C17	C19	1.510426
C17	C18	1.375317
C18	H41	1.081875
C19	C20	1.537373
C19	H42	1.092649
C19	H43	1.091145
C20	C21	1.530359
C20	H45	1.099595
C20	H44	1.090997
C21	C22	1.528869
C21	H48	1.093823
C21	H47	1.092494
C22	C23	1.524238
C22	H49	1.119249
C22	H50	1.097133
C23	H53	1.090281
C23	H52	1.090056
C23	H51	1.089327

Total SCF energy

	Value	Units
Total Energy	-1115.65844770	Eh
Nuclear Repulsion	2486.36596776	Eh
Electronic Energy	-3602.02441547	Eh
One Electron Energy	-6497.24357921	Eh
Two Electron Energy	2895.21916374	Eh
Potential Energy	-2136.27975221	Eh
Kinetic Energy	1020.62130451	Eh
Virial Ratio	2.09311695
Dispersion correction	-0.031234954	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-155.35824	156.38338	1.02514
y	-54.99154	55.53918	0.54763
z	-6.66765	7.07428	0.40662
μ [Debye]			3.12979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.6584477	Eh
Final Single Point Energy	-1115.70619993
Nuclear Repulsion	2486.36596776	Eh
Zero point vibrational energy	0.4735714	Eh
Dispersion correction	-0.031234954	Eh


Total enthalpy	-1115.20673279	Eh
Final Gibbs free energy	-1115.28366325	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License