Delta8_THC_Ag_Iso1_46

Title:	Delta8_THC_Ag_Iso1_46
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280901
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_46
O	-0.640219	-1.385854	1.041602
O	-1.405761	2.780873	-1.179383
C	-2.930331	-1.101229	0.389942
C	-2.633647	0.236838	-0.300334
C	-1.738812	-2.055874	0.355574
C	-4.231808	-1.676744	-0.154623
C	-3.716956	1.222744	0.169747
C	-1.217059	0.691963	-0.011630
C	-5.109618	0.657910	0.024681
C	-0.330599	-0.141998	0.672924
C	-1.262505	-2.417187	-1.046323
C	-1.979624	-3.303409	1.184164
C	-5.318642	-0.640996	-0.155819
C	-0.720625	1.945911	-0.388836
C	0.968993	0.293278	1.048713
C	-6.223358	1.658775	0.090606
C	1.370089	1.631524	0.773899
C	0.532559	2.420367	0.022948
C	2.683435	2.158941	1.299924
C	3.921110	1.559564	0.617719
C	4.050025	1.908621	-0.872047
C	4.565898	0.765455	-1.742755
C	4.841741	1.167194	-3.182496
H	-3.089699	-0.880278	1.451791
H	-2.752439	0.094904	-1.383448
H	-4.552058	-2.521701	0.458037
H	-4.091552	-2.072033	-1.167007
H	-3.696321	2.170392	-0.375360
H	-3.528956	1.498440	1.213180
H	-0.370807	-3.043041	-0.982611
H	-2.024165	-2.987197	-1.575712
H	-1.034034	-1.535300	-1.647310
H	-1.054503	-3.870347	1.282845
H	-2.330920	-3.042244	2.181862
H	-2.720465	-3.944209	0.709563
H	-6.333592	-0.999899	-0.287248
H	1.468681	-0.280285	1.824930
H	-6.188122	2.216323	1.029952
H	-7.197650	1.179023	0.018605
H	-6.142317	2.391392	-0.716437
H	0.806955	3.429346	-0.254314
H	2.698067	3.243314	1.183227
H	2.736064	1.957617	2.371817
H	3.907349	0.468850	0.758339
H	4.812179	1.888258	1.153127
H	-2.250049	2.405412	-1.435013
H	3.090172	2.250235	-1.271826
H	4.728625	2.755748	-0.986503
H	3.818110	-0.074796	-1.769970
H	5.453501	0.315261	-1.292287
H	3.957044	1.600613	-3.650679
H	5.633389	1.917103	-3.213020
H	5.165846	0.318251	-3.783652
Ag	2.150260	-0.588660	-0.676971

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	1.458241
O1	C10	1.333779
O2	C14	1.338483
O2	H46	0.958718
C3	C4	1.534577
C3	C5	1.527169
C3	C6	1.523683
C3	H24	1.096239
C4	C7	1.538358
C4	C8	1.515655
C4	H25	1.098814
C5	C11	1.524051
C5	C12	1.516870
C6	C13	1.501327
C6	H27	1.095831
C6	H26	1.091726
C7	C9	1.509831
C7	H29	1.095493
C7	H28	1.093437
C8	C14	1.400399
C8	C10	1.396394
C9	C16	1.498831
C9	C13	1.327941
C10	C15	1.421134
C11	H32	1.091379
C11	H30	1.091273
C11	H31	1.088710
C12	H34	1.089503
C12	H33	1.089498
C12	H35	1.088447
C13	H36	1.084531
C14	C18	1.401836
C15	Ag54	2.269624
C15	C17	1.423834
C15	H37	1.086819
C16	H40	1.092984
C16	H38	1.092919
C16	H39	1.088389
C17	C19	1.509884
C17	C18	1.373920
C18	H41	1.081761
C19	C20	1.535088
C19	H43	1.091905
C19	H42	1.090732
C20	C21	1.535533
C20	H44	1.099827
C20	H45	1.090278
C21	C22	1.526789
C21	H47	1.094459
C21	H48	1.091431
C22	C23	1.519980
C22	H49	1.125144
C22	H50	1.092445
C23	H52	1.090872
C23	H51	1.090750
C23	H53	1.089558

Total SCF energy

	Value	Units
Total Energy	-1108.71094793	Eh
Nuclear Repulsion	2434.79958394	Eh
Electronic Energy	-3543.51053187	Eh
One Electron Energy	-6391.96683992	Eh
Two Electron Energy	2848.45630805	Eh
Potential Energy	-2127.43792850	Eh
Kinetic Energy	1018.72698057	Eh
Virial Ratio	2.08832982
DLPNO-CCSD(T) CCSD Energy	-1113.43755554	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63101705
T1 diagnostic	0.010134579

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-150.91824	152.46465	1.54641
y	49.68491	-50.18382	-0.49891
z	26.16781	-26.79638	-0.62857
μ [Debye]			4.42841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71094793	Eh
Nuclear Repulsion	2434.79958394	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43755554	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63101705

Report data

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