Delta8_THC_Ag_Iso2_21

Title:	Delta8_THC_Ag_Iso2_21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280896
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_Iso2_21
O	-0.360365	1.557526	1.355524
O	-1.432577	-2.922507	0.360872
C	-2.546304	1.262588	0.401963
C	-2.386942	-0.259104	0.340247
C	-1.774923	1.877372	1.569100
C	-4.025937	1.623494	0.349739
C	-2.863158	-0.727791	-1.039540
C	-0.962652	-0.654189	0.649023
C	-4.205622	-0.147908	-1.409371
C	-0.032087	0.303793	1.056387
C	-2.165961	1.338255	2.938501
C	-1.811231	3.393356	1.550199
C	-4.724386	0.886023	-0.756688
C	-0.512676	-1.978722	0.611331
C	1.348771	-0.017591	1.212832
C	-4.913379	-0.825352	-2.543713
C	1.766040	-1.370944	1.131020
C	0.822486	-2.331807	0.838956
C	3.193710	-1.751025	1.439953
C	3.975352	-2.436547	0.307654
C	4.177129	-1.576279	-0.945629
C	3.166714	-1.835783	-2.067753
C	3.125206	-0.734224	-3.122224
H	-2.081322	1.672622	-0.504454
H	-3.046611	-0.715731	1.086427
H	-4.144616	2.697113	0.190331
H	-4.511837	1.403802	1.306628
H	-2.930269	-1.814444	-1.067952
H	-2.121904	-0.450111	-1.800501
H	-3.202248	1.587404	3.162094
H	-2.058677	0.255705	3.002809
H	-1.538451	1.789576	3.706074
H	-2.802573	3.753757	1.819550
H	-1.099050	3.792525	2.271409
H	-1.558913	3.778638	0.561971
H	-5.709082	1.246704	-1.033946
H	1.964595	0.700457	1.746216
H	-5.123011	-1.870436	-2.303641
H	-4.293452	-0.825016	-3.444142
H	-5.855053	-0.333573	-2.781272
H	1.105294	-3.378025	0.802201
H	3.739617	-0.858702	1.754155
H	3.179846	-2.419710	2.303382
H	3.489560	-3.376484	0.033052
H	4.946275	-2.713444	0.718503
H	-1.043985	-3.798253	0.401033
H	4.159531	-0.512819	-0.653406
H	5.182185	-1.726230	-1.343452
H	2.166267	-1.998956	-1.652944
H	3.425224	-2.774726	-2.561713
H	2.851701	0.273865	-2.722973
H	4.103379	-0.569697	-3.575213
H	2.409094	-0.945549	-3.914277
Ag	1.930079	0.566945	-0.887654

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	1.465909
O1	C10	1.330074
O2	C14	1.341521
O2	H46	0.958931
C3	C4	1.531258
C3	C5	1.528135
C3	C6	1.523908
C3	H24	1.098147
C4	C7	1.533056
C4	C8	1.509979
C4	H25	1.095653
C5	C11	1.522766
C5	C12	1.516537
C6	C13	1.501957
C6	H27	1.095445
C6	H26	1.091858
C7	C9	1.508393
C7	H29	1.098010
C7	H28	1.089094
C8	C14	1.399388
C8	C10	1.396290
C9	C16	1.498860
C9	C13	1.328203
C10	C15	1.426370
C11	H31	1.089752
C11	H32	1.089324
C11	H30	1.089018
C12	H35	1.090276
C12	H34	1.089349
C12	H33	1.088668
C13	H36	1.084707
C14	C18	1.399693
C15	Ag54	2.256467
C15	C17	1.418581
C15	H37	1.085970
C16	H39	1.093198
C16	H38	1.092603
C16	H40	1.088591
C17	C19	1.509352
C17	C18	1.377989
C18	H41	1.084391
C19	C20	1.537207
C19	H42	1.092235
C19	H43	1.092173
C20	C21	1.533458
C20	H44	1.093106
C20	H45	1.090028
C21	C22	1.532137
C21	H47	1.103019
C21	H48	1.091277
C22	C23	1.525472
C22	H49	1.095256
C22	H50	1.091988
C23	H51	1.118235
C23	H52	1.090454
C23	H53	1.088496

Total SCF energy

	Value	Units
Total Energy	-1108.71278767	Eh
Nuclear Repulsion	2469.38209637	Eh
Electronic Energy	-3578.09488405	Eh
One Electron Energy	-6461.64126311	Eh
Two Electron Energy	2883.54637906	Eh
Potential Energy	-2127.44619848	Eh
Kinetic Energy	1018.73341081	Eh
Virial Ratio	2.08832475
DLPNO-CCSD(T) CCSD Energy	-1113.44151228	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63511201
T1 diagnostic	0.010138136

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-134.09766	136.13586	2.03820
y	-48.64188	47.97998	-0.66190
z	50.51503	-51.07048	-0.55545
μ [Debye]			5.62703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71278767	Eh
Final Single Point Energy	-1113.63511201
Nuclear Repulsion	2469.38209637	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44151228	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63511201

Report data

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