Delta8_THC_Ag_Iso3_9

Title:	Delta8_THC_Ag_Iso3_9
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280912
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_Iso3_9
O	-0.800466	2.179770	-0.064476
O	-0.437769	-1.921542	2.342261
C	-2.792497	0.849331	-0.209888
C	-2.205313	-0.247086	0.685363
C	-2.248023	2.233701	0.139454
C	-4.311907	0.736202	-0.223996
C	-2.489273	-1.590611	-0.004736
C	-0.737653	0.004545	0.948018
C	-3.939123	-1.733396	-0.401241
C	-0.120183	1.166940	0.469751
C	-2.501315	2.667202	1.577212
C	-2.713889	3.295333	-0.838656
C	-4.747205	-0.681101	-0.463116
C	0.060958	-0.851789	1.710189
C	1.284101	1.357509	0.567431
C	-4.395730	-3.127946	-0.707221
C	2.064892	0.435777	1.323729
C	1.439143	-0.650130	1.881938
C	3.537010	0.685525	1.547897
C	4.403380	0.581756	0.284722
C	4.420623	-0.817013	-0.336895
C	4.883431	-0.866003	-1.793432
C	3.871224	-0.299244	-2.786456
H	-2.442584	0.648168	-1.230574
H	-2.751359	-0.233085	1.638485
H	-4.726955	1.370063	-1.009925
H	-4.738031	1.102435	0.716240
H	-2.226510	-2.447903	0.620787
H	-1.849010	-1.685422	-0.889956
H	-2.042351	3.638742	1.755456
H	-3.570294	2.762026	1.762571
H	-2.093698	1.961612	2.300946
H	-3.772865	3.505829	-0.698657
H	-2.161176	4.219556	-0.674923
H	-2.556213	2.974183	-1.868592
H	-5.789768	-0.831780	-0.721541
H	1.650873	2.366747	0.404322
H	-5.437175	-3.148663	-1.022946
H	-4.290986	-3.776263	0.166257
H	-3.790873	-3.568813	-1.503863
H	1.983565	-1.362150	2.487316
H	3.659883	1.681584	1.978852
H	3.900405	-0.023958	2.292666
H	5.424735	0.873709	0.535459
H	4.065912	1.335265	-0.436951
H	-1.391644	-1.964466	2.256061
H	5.063647	-1.458786	0.268154
H	3.424363	-1.277379	-0.271980
H	5.087955	-1.901775	-2.067212
H	5.826815	-0.326696	-1.903998
H	4.177873	-0.423486	-3.824434
H	2.913316	-0.861927	-2.725498
H	3.733596	0.786794	-2.664901
Ag	1.796610	0.506804	-1.458399

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	1.462846
O1	C10	1.331919
O2	C14	1.338886
O2	H46	0.958723
C3	C4	1.532446
C3	C5	1.528062
C3	C6	1.523681
C3	H24	1.097591
C4	C7	1.536857
C4	C8	1.512062
C4	H25	1.098546
C5	C11	1.522901
C5	C12	1.516836
C6	C13	1.501802
C6	H27	1.095332
C6	H26	1.091663
C7	C9	1.509857
C7	H29	1.096604
C7	H28	1.093285
C8	C10	1.400418
C8	C14	1.397137
C9	C16	1.498961
C9	C13	1.328213
C10	C15	1.420518
C11	H32	1.089862
C11	H30	1.089178
C11	H31	1.089066
C12	H35	1.090306
C12	H34	1.089260
C12	H33	1.088732
C13	H36	1.084631
C14	C18	1.403409
C15	Ag54	2.256181
C15	C17	1.425206
C15	H37	1.086134
C16	H40	1.093094
C16	H39	1.092817
C16	H38	1.088448
C17	C19	1.509886
C17	C18	1.371989
C18	H41	1.081596
C19	C20	1.535245
C19	H42	1.092224
C19	H43	1.090918
C20	C21	1.530771
C20	H45	1.096573
C20	H44	1.091454
C21	C22	1.529082
C21	H48	1.099402
C21	H47	1.091530
C22	C23	1.527048
C22	H50	1.092268
C22	H49	1.090692
C23	H52	1.112617
C23	H53	1.101452
C23	H51	1.089435

Total SCF energy

	Value	Units
Total Energy	-1115.66945669	Eh
Nuclear Repulsion	2534.50204125	Eh
Electronic Energy	-3650.17149794	Eh
One Electron Energy	-6592.61867526	Eh
Two Electron Energy	2942.44717732	Eh
Potential Energy	-2136.22539521	Eh
Kinetic Energy	1020.55593852	Eh
Virial Ratio	2.09319775
Dispersion correction	-0.031106111	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-115.52869	116.68144	1.15276
y	-20.72460	20.76292	0.03832
z	84.53663	-85.32699	-0.79036
μ [Debye]			3.55395

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66945669	Eh
Final Single Point Energy	-1115.71527513
Nuclear Repulsion	2534.50204125	Eh
Zero point vibrational energy	0.47383959	Eh
Dispersion correction	-0.031106111	Eh


Total enthalpy	-1115.21586067	Eh
Final Gibbs free energy	-1115.29174545	Eh

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