Delta8_THC_Ag_Iso2_1

Title:	Delta8_THC_Ag_Iso2_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280922
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
Delta8_THC_Ag_Iso2_1
O	-0.573444	1.263506	-1.246397
O	-1.477516	-2.617334	1.298491
C	-2.843666	1.105273	-0.476552
C	-2.551011	-0.170144	0.322517
C	-1.628230	2.024616	-0.580939
C	-4.100747	1.772543	0.069307
C	-3.683462	-1.164956	0.036504
C	-1.171983	-0.700854	-0.005726
C	-5.047505	-0.538637	0.183580
C	-0.295294	0.042317	-0.792746
C	-1.078205	2.495296	0.760244
C	-1.871126	3.199001	-1.509523
C	-5.214071	0.778017	0.230391
C	-0.701509	-1.945014	0.436010
C	0.977063	-0.467421	-1.186412
C	-6.191127	-1.501593	0.290267
C	1.354289	-1.783283	-0.820689
C	0.520993	-2.486590	0.022499
C	2.622222	-2.396164	-1.365421
C	3.592646	-2.938380	-0.304800
C	4.067153	-1.915433	0.724264
C	4.936160	-0.790624	0.159892
C	5.054231	0.411017	1.090048
H	-3.059755	0.794352	-1.505647
H	-2.587313	0.065733	1.392775
H	-4.428520	2.563080	-0.608770
H	-3.896632	2.260876	1.028878
H	-3.620829	-2.016034	0.711732
H	-3.571212	-1.571780	-0.975617
H	-1.801256	3.129424	1.270450
H	-0.844834	1.663199	1.426807
H	-0.176315	3.089319	0.601713
H	-2.573585	3.901145	-1.063989
H	-0.936928	3.727306	-1.698257
H	-2.274453	2.859778	-2.463270
H	-6.210322	1.182415	0.373525
H	1.463857	0.023400	-2.025530
H	-7.146993	-0.985105	0.358848
H	-6.081893	-2.139974	1.170245
H	-6.223244	-2.162871	-0.579314
H	0.793583	-3.480777	0.357920
H	2.339821	-3.219569	-2.024908
H	3.125300	-1.666702	-2.002507
H	4.456794	-3.359625	-0.822993
H	3.125433	-3.773551	0.220448
H	-1.085390	-3.462909	1.523921
H	3.185843	-1.497813	1.240536
H	4.618006	-2.428874	1.514743
H	4.563268	-0.462903	-0.815708
H	5.937839	-1.179094	-0.033811
H	5.695008	1.189968	0.680596
H	4.078790	0.912210	1.305055
H	5.432838	0.130862	2.073331
Ag	2.238354	0.550313	0.395399

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	1.461060
O1	C10	1.332092
O2	C14	1.340923
O2	H46	0.958947
C3	C4	1.533247
C3	C5	1.527538
C3	C6	1.524291
C3	H24	1.096541
C4	C7	1.534242
C4	C8	1.513643
C4	H25	1.096544
C5	C11	1.524086
C5	C12	1.516722
C6	C13	1.501506
C6	H27	1.095860
C6	H26	1.091866
C7	C9	1.508151
C7	H29	1.096583
C7	H28	1.088205
C8	C14	1.401574
C8	C10	1.392942
C9	C16	1.498845
C9	C13	1.327973
C10	C15	1.426078
C11	H32	1.091513
C11	H31	1.091400
C11	H30	1.088683
C12	H34	1.089703
C12	H35	1.089669
C12	H33	1.088557
C13	H36	1.084685
C14	C18	1.399574
C15	Ag54	2.264677
C15	C17	1.416879
C15	H37	1.087195
C16	H40	1.092928
C16	H39	1.092622
C16	H38	1.088643
C17	C19	1.509970
C17	C18	1.378401
C18	H41	1.084076
C19	C20	1.536437
C19	H42	1.092094
C19	H43	1.091367
C20	C21	1.526614
C20	H44	1.092119
C20	H45	1.091643
C21	C22	1.529341
C21	H47	1.103472
C21	H48	1.091750
C22	C23	1.524163
C22	H49	1.094644
C22	H50	1.091692
C23	H52	1.117545
C23	H53	1.090264
C23	H51	1.088582

Total SCF energy

	Value	Units
Total Energy	-1115.66648794	Eh
Nuclear Repulsion	2470.32600019	Eh
Electronic Energy	-3585.99248813	Eh
One Electron Energy	-6465.64107746	Eh
Two Electron Energy	2879.64858933	Eh
Potential Energy	-2136.28603552	Eh
Kinetic Energy	1020.61954758	Eh
Virial Ratio	2.09312671
Dispersion correction	-0.031452507	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-151.09272	153.46580	2.37309
y	-46.49464	46.00901	-0.48562
z	-24.44696	25.03630	0.58934
μ [Debye]			6.33651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66648794	Eh
Final Single Point Energy	-1115.7110203
Nuclear Repulsion	2470.32600019	Eh
Zero point vibrational energy	0.47337699	Eh
Dispersion correction	-0.031452507	Eh


Total enthalpy	-1115.21184392	Eh
Final Gibbs free energy	-1115.2882813	Eh

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