Delta8_THC_Ag_Iso1_27

Title:	Delta8_THC_Ag_Iso1_27
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280907
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso1_27
O	-0.329632	-1.723180	-0.938387
O	-1.358066	2.928531	-1.171934
C	-2.633475	-1.263032	-0.450248
C	-2.449328	0.241639	-0.674229
C	-1.692075	-2.096768	-1.318596
C	-4.110203	-1.618308	-0.569763
C	-3.118059	0.957153	0.510007
C	-0.986355	0.582599	-0.843730
C	-4.527082	0.469762	0.747884
C	-0.023133	-0.428311	-0.874744
C	-1.839653	-1.861439	-2.815925
C	-1.770170	-3.575405	-0.989949
C	-4.961312	-0.673202	0.228964
C	-0.522421	1.891182	-1.033838
C	1.368875	-0.128002	-0.878540
C	-5.389999	1.360366	1.589832
C	1.793422	1.220839	-1.030037
C	0.837909	2.207110	-1.111052
C	3.258928	1.546728	-1.187279
C	3.861352	2.484363	-0.128940
C	3.852537	1.926927	1.299627
C	2.686387	2.408650	2.168738
C	2.461953	1.559680	3.416115
H	-2.332808	-1.470073	0.584832
H	-2.993596	0.516373	-1.588164
H	-4.280470	-2.635483	-0.211711
H	-4.428959	-1.609519	-1.617672
H	-3.154814	2.041825	0.378508
H	-2.512921	0.806139	1.412115
H	-2.829321	-2.167313	-3.152221
H	-1.698317	-0.815516	-3.087774
H	-1.103378	-2.454626	-3.356660
H	-0.958149	-4.108833	-1.482366
H	-1.693869	-3.742082	0.084776
H	-2.711448	-3.995458	-1.340440
H	-5.990381	-0.971652	0.397088
H	2.046001	-0.934601	-1.143380
H	-4.931380	1.536942	2.566169
H	-6.374903	0.926879	1.752926
H	-5.521017	2.338248	1.119816
H	1.108796	3.242913	-1.266965
H	3.833243	0.617573	-1.203684
H	3.391522	2.005416	-2.169404
H	3.349064	3.449410	-0.150900
H	4.888469	2.685810	-0.433209
H	-2.271740	2.639254	-1.201844
H	3.862584	0.824484	1.250090
H	4.787071	2.177861	1.804227
H	1.765504	2.466344	1.578977
H	2.883714	3.435309	2.483816
H	3.358162	1.501960	4.034632
H	1.642887	1.932174	4.028778
H	2.221074	0.486706	3.208208
Ag	1.628032	-0.210432	1.359683

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	1.463003
O1	C10	1.332170
O2	C14	1.339204
O2	H46	0.958841
C3	C4	1.532355
C3	C5	1.528194
C3	C6	1.523558
C3	H24	1.097569
C4	C7	1.536742
C4	C8	1.511712
C4	H25	1.098628
C5	C11	1.522877
C5	C12	1.516732
C6	C13	1.501858
C6	H27	1.095352
C6	H26	1.091713
C7	C9	1.509795
C7	H29	1.096721
C7	H28	1.093232
C8	C14	1.401344
C8	C10	1.396674
C9	C16	1.498892
C9	C13	1.328232
C10	C15	1.424039
C11	H31	1.089877
C11	H32	1.089204
C11	H30	1.089081
C12	H34	1.090246
C12	H33	1.089219
C12	H35	1.088712
C13	H36	1.084583
C14	C18	1.398667
C15	Ag54	2.254684
C15	C17	1.422169
C15	H37	1.085929
C16	H38	1.093044
C16	H40	1.092856
C16	H39	1.088369
C17	C19	1.509515
C17	C18	1.375609
C18	H41	1.081932
C19	C20	1.536931
C19	H42	1.092445
C19	H43	1.092037
C20	C21	1.533498
C20	H44	1.092811
C20	H45	1.090014
C21	C22	1.532096
C21	H47	1.103601
C21	H48	1.091303
C22	C23	1.525474
C22	H49	1.095067
C22	H50	1.091898
C23	H53	1.119161
C23	H51	1.090452
C23	H52	1.088566

Total SCF energy

	Value	Units
Total Energy	-1108.70992620	Eh
Nuclear Repulsion	2469.17614836	Eh
Electronic Energy	-3577.88607456	Eh
One Electron Energy	-6460.63632693	Eh
Two Electron Energy	2882.75025237	Eh
Potential Energy	-2127.43418204	Eh
Kinetic Energy	1018.72425584	Eh
Virial Ratio	2.08833172
DLPNO-CCSD(T) CCSD Energy	-1113.44022431	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63406585
T1 diagnostic	0.010159056

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-126.11302	127.18076	1.06774
y	32.35801	-32.40228	-0.04427
z	-80.44025	81.31324	0.87298
μ [Debye]			3.50744

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7099262	Eh
Nuclear Repulsion	2469.17614836	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44022431	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63406585

Report data

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