Delta8_THC_Ag_Iso2_4

Title:	Delta8_THC_Ag_Iso2_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280919
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_4
O	-0.622694	1.241239	-1.173231
O	-1.367529	-2.533490	1.576987
C	-2.851757	1.098993	-0.290002
C	-2.508754	-0.137652	0.549166
C	-1.652405	2.022786	-0.492737
C	-4.088429	1.779211	0.285650
C	-3.643101	-1.153523	0.361763
C	-1.141099	-0.670899	0.179995
C	-5.005397	-0.532431	0.543030
C	-0.310240	0.043957	-0.679236
C	-1.043721	2.557967	0.798300
C	-1.950956	3.152882	-1.459235
C	-5.183123	0.783647	0.540561
C	-0.638473	-1.892119	0.651603
C	0.949431	-0.469936	-1.109052
C	-6.133736	-1.499215	0.740605
C	1.357725	-1.764430	-0.701931
C	0.567955	-2.439998	0.204770
C	2.597088	-2.400000	-1.284042
C	3.689917	-2.806396	-0.282716
C	4.310860	-1.639940	0.496337
C	3.745636	-1.439587	1.906297
C	4.053646	-0.070988	2.503750
H	-3.113332	0.741175	-1.292951
H	-2.496684	0.145248	1.608582
H	-4.455056	2.537669	-0.408931
H	-3.844031	2.309455	1.213112
H	-3.540561	-1.971924	1.071542
H	-3.573405	-1.605705	-0.634824
H	-0.156227	3.150682	0.568939
H	-1.747533	3.209399	1.313546
H	-0.770613	1.759050	1.489937
H	-1.031580	3.677533	-1.717772
H	-2.398559	2.769254	-2.375612
H	-2.635978	3.869986	-1.010237
H	-6.176315	1.184952	0.710838
H	1.389898	-0.015964	-1.992863
H	-5.977524	-2.103103	1.637682
H	-6.200799	-2.193013	-0.101252
H	-7.089940	-0.987406	0.834611
H	0.865892	-3.418393	0.565158
H	2.283612	-3.289918	-1.834318
H	3.030788	-1.722509	-2.022977
H	4.465653	-3.317780	-0.852483
H	3.299360	-3.548349	0.418409
H	-0.961298	-3.369341	1.813418
H	5.391479	-1.771688	0.571486
H	4.198211	-0.715996	-0.098178
H	4.166164	-2.204570	2.562232
H	2.665562	-1.616629	1.914474
H	3.690762	0.023599	3.525810
H	5.121613	0.148089	2.493665
H	3.593226	0.784836	1.951051
Ag	2.248035	0.630607	0.379650

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	1.460888
O1	C10	1.332345
O2	C14	1.341348
O2	H46	0.958942
C3	C4	1.533344
C3	C5	1.527397
C3	C6	1.524280
C3	H24	1.096523
C4	C7	1.534228
C4	C8	1.513645
C4	H25	1.096604
C5	C11	1.524366
C5	C12	1.516696
C6	C13	1.501493
C6	H27	1.095936
C6	H26	1.091841
C7	C9	1.508132
C7	H29	1.096591
C7	H28	1.088155
C8	C14	1.402293
C8	C10	1.392704
C9	C16	1.498952
C9	C13	1.328026
C10	C15	1.426744
C11	H30	1.091587
C11	H32	1.091429
C11	H31	1.088666
C12	H33	1.089657
C12	H34	1.089617
C12	H35	1.088620
C13	H36	1.084652
C14	C18	1.398320
C15	Ag54	2.261371
C15	C17	1.417098
C15	H37	1.086841
C16	H39	1.092967
C16	H38	1.092625
C16	H40	1.088628
C17	C19	1.509577
C17	C18	1.379216
C18	H41	1.084390
C19	C20	1.536908
C19	H43	1.092298
C19	H42	1.092257
C20	C21	1.533986
C20	H45	1.092980
C20	H44	1.089915
C21	C22	1.532190
C21	H48	1.104450
C21	H47	1.091211
C22	C23	1.524757
C22	H50	1.094518
C22	H49	1.091922
C23	H53	1.117988
C23	H52	1.090252
C23	H51	1.088686

Total SCF energy

	Value	Units
Total Energy	-1115.66305014	Eh
Nuclear Repulsion	2499.90206478	Eh
Electronic Energy	-3615.56511492	Eh
One Electron Energy	-6524.74191540	Eh
Two Electron Energy	2909.17680048	Eh
Potential Energy	-2136.29861975	Eh
Kinetic Energy	1020.63556961	Eh
Virial Ratio	2.09310618
Dispersion correction	-0.031844892	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-157.72102	159.97113	2.25011
y	-53.14159	52.62080	-0.52080
z	-4.80756	5.50137	0.69381
μ [Debye]			6.12968

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66305014	Eh
Final Single Point Energy	-1115.70896529
Nuclear Repulsion	2499.90206478	Eh
Zero point vibrational energy	0.47330637	Eh
Dispersion correction	-0.031844892	Eh


Total enthalpy	-1115.20982781	Eh
Final Gibbs free energy	-1115.28629108	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License