Delta8_THC_Ag_Iso1_47

Title:	Delta8_THC_Ag_Iso1_47
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280900
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_47
O	-0.667805	-1.505918	1.148298
O	-1.433674	2.627153	-1.015799
C	-2.970012	-1.103247	0.594661
C	-2.633049	0.207742	-0.125627
C	-1.834774	-2.122253	0.520987
C	-4.320699	-1.616601	0.109810
C	-3.644733	1.263599	0.338999
C	-1.190437	0.595514	0.116890
C	-5.066317	0.764049	0.275026
C	-0.323358	-0.277660	0.768213
C	-1.436546	-2.520207	-0.895089
C	-2.101756	-3.347522	1.374029
C	-5.352182	-0.525567	0.137844
C	-0.650246	1.828767	-0.275872
C	1.012593	0.096926	1.093787
C	-6.125527	1.820927	0.362430
C	1.476644	1.397852	0.781750
C	0.645595	2.232133	0.062406
C	2.839909	1.854484	1.241663
C	3.797742	2.286291	0.123810
C	4.133665	1.200585	-0.895657
C	5.250621	1.564661	-1.877579
C	6.621610	1.696455	-1.226565
H	-3.075368	-0.865016	1.659788
H	-2.779531	0.067278	-1.203180
H	-4.658300	-2.438782	0.743916
H	-4.240144	-2.027419	-0.902972
H	-3.566303	2.160179	-0.272803
H	-3.409273	1.574397	1.363957
H	-0.580903	-3.196692	-0.861875
H	-2.251583	-3.046383	-1.389261
H	-1.183135	-1.655956	-1.511446
H	-1.203522	-3.960791	1.440213
H	-2.398133	-3.059061	2.382120
H	-2.894143	-3.953367	0.937898
H	-6.389211	-0.833935	0.060869
H	1.522255	-0.498788	1.846229
H	-7.125325	1.390484	0.347538
H	-6.042686	2.526367	-0.467862
H	-6.018923	2.400523	1.282905
H	0.981975	3.221277	-0.227440
H	2.702556	2.694588	1.925402
H	3.305092	1.058040	1.827526
H	4.720016	2.622197	0.598797
H	3.395780	3.154714	-0.403878
H	-0.990633	3.454646	-1.212146
H	4.430310	0.281753	-0.361745
H	3.230351	0.997865	-1.505910
H	4.983283	2.497145	-2.381605
H	5.294932	0.801045	-2.657087
H	6.661565	2.516848	-0.509902
H	6.900481	0.779774	-0.702774
H	7.384859	1.889698	-1.979207
Ag	2.143565	-0.782749	-0.673546

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	1.461234
O1	C10	1.331062
O2	C14	1.341146
O2	H46	0.958948
C3	C4	1.533314
C3	C5	1.527274
C3	C6	1.524129
C3	H24	1.096517
C4	C7	1.534345
C4	C8	1.513377
C4	H25	1.096498
C5	C11	1.523885
C5	C12	1.516656
C6	C13	1.501698
C6	H27	1.095896
C6	H26	1.091809
C7	C9	1.508159
C7	H29	1.096620
C7	H28	1.088259
C8	C14	1.402491
C8	C10	1.392293
C9	C16	1.498852
C9	C13	1.328024
C10	C15	1.425159
C11	H32	1.091349
C11	H30	1.091265
C11	H31	1.088739
C12	H33	1.089635
C12	H34	1.089631
C12	H35	1.088639
C13	H36	1.084641
C14	C18	1.398692
C15	Ag54	2.275168
C15	C17	1.416022
C15	H37	1.086646
C16	H40	1.092964
C16	H39	1.092654
C16	H38	1.088623
C17	C19	1.509478
C17	C18	1.379900
C18	H41	1.084236
C19	C20	1.534111
C19	H43	1.092682
C19	H42	1.091851
C20	C21	1.526733
C20	H45	1.092788
C20	H44	1.090429
C21	C22	1.531115
C21	H48	1.108819
C21	H47	1.103319
C22	C23	1.523417
C22	H49	1.093178
C22	H50	1.092111
C23	H52	1.091984
C23	H51	1.090067
C23	H53	1.089202

Total SCF energy

	Value	Units
Total Energy	-1108.71719910	Eh
Nuclear Repulsion	2405.33686331	Eh
Electronic Energy	-3514.05406241	Eh
One Electron Energy	-6333.91508326	Eh
Two Electron Energy	2819.86102085	Eh
Potential Energy	-2127.46933829	Eh
Kinetic Energy	1018.75213920	Eh
Virial Ratio	2.08830908
DLPNO-CCSD(T) CCSD Energy	-1113.43824993	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6313866
T1 diagnostic	0.010106775

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-139.81305	142.11883	2.30577
y	64.35984	-64.18668	0.17317
z	38.70373	-39.52050	-0.81678
μ [Debye]			6.23321

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7171991	Eh
Final Single Point Energy	-1113.6313866
Nuclear Repulsion	2405.33686331	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43824993	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6313866

Report data

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