Delta8_THC_Ag_Iso1_2

Title:	Delta8_THC_Ag_Iso1_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280905
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_2
O	-0.516612	-1.381462	1.029614
O	-1.580244	2.804796	-0.905695
C	-2.830395	-1.134658	0.441832
C	-2.588834	0.241185	-0.190252
C	-1.613252	-2.051155	0.336481
C	-4.124636	-1.724216	-0.105810
C	-3.691366	1.181663	0.313391
C	-1.186301	0.729051	0.102114
C	-5.065676	0.573542	0.187235
C	-0.258455	-0.110665	0.717650
C	-1.156993	-2.328829	-1.091369
C	-1.795547	-3.345264	1.106356
C	-5.242421	-0.723671	-0.036124
C	-0.743474	2.022617	-0.204639
C	1.042953	0.341780	1.078223
C	-6.209226	1.533920	0.316358
C	1.404948	1.692170	0.856788
C	0.511184	2.501580	0.181413
C	2.720297	2.256770	1.338108
C	3.777755	2.401264	0.226020
C	4.620972	1.142444	-0.015428
C	5.096199	0.963987	-1.456346
C	3.994136	0.499594	-2.402728
H	-2.975535	-0.971805	1.516362
H	-2.705865	0.155977	-1.277338
H	-4.405703	-2.608861	0.469102
H	-3.991069	-2.063290	-1.139448
H	-3.675449	2.116723	-0.243103
H	-3.500338	1.448262	1.359754
H	-0.242833	-2.925450	-1.077340
H	-1.911172	-2.898949	-1.631249
H	-0.977829	-1.411287	-1.655188
H	-0.851256	-3.886581	1.158185
H	-2.134540	-3.145299	2.122394
H	-2.526650	-3.984626	0.614604
H	-6.249117	-1.109255	-0.155859
H	1.604184	-0.271434	1.776420
H	-7.170096	1.026060	0.253933
H	-6.170668	2.294438	-0.467210
H	-6.164982	2.061225	1.272666
H	0.771190	3.532647	-0.032932
H	2.519217	3.238650	1.767372
H	3.116413	1.640946	2.147777
H	4.450275	3.220422	0.481471
H	3.274477	2.712395	-0.694252
H	-1.203125	3.676561	-1.036602
H	5.480105	1.157559	0.656760
H	4.064795	0.238580	0.286239
H	5.914030	0.243241	-1.488013
H	5.504211	1.907406	-1.825858
H	4.324687	0.412984	-3.437213
H	3.685158	-0.542814	-2.149771
H	3.139900	1.188032	-2.416605
Ag	2.050715	-0.358795	-0.837479

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	1.459980
O1	C10	1.333751
O2	C14	1.342932
O2	H46	0.958817
C3	C4	1.533240
C3	C5	1.527253
C3	C6	1.523992
C3	H24	1.096449
C4	C7	1.534188
C4	C8	1.513470
C4	H25	1.096683
C5	C11	1.524477
C5	C12	1.516792
C6	C13	1.501796
C6	H27	1.096001
C6	H26	1.091842
C7	C9	1.508129
C7	H29	1.096559
C7	H28	1.088245
C8	C14	1.401252
C8	C10	1.394599
C9	C16	1.498901
C9	C13	1.328115
C10	C15	1.424213
C11	H32	1.091730
C11	H30	1.091715
C11	H31	1.088712
C12	H33	1.089677
C12	H34	1.089603
C12	H35	1.088630
C13	H36	1.084642
C14	C18	1.397358
C15	Ag54	2.275149
C15	C17	1.415495
C15	H37	1.085583
C16	H40	1.092947
C16	H39	1.092636
C16	H38	1.088618
C17	C19	1.510161
C17	C18	1.382060
C18	H41	1.084733
C19	C20	1.541375
C19	H43	1.091655
C19	H42	1.090316
C20	C21	1.534255
C20	H45	1.094071
C20	H44	1.090210
C21	C22	1.527721
C21	H48	1.103316
C21	H47	1.090951
C22	C23	1.525071
C22	H50	1.092269
C22	H49	1.090562
C23	H52	1.116275
C23	H53	1.097205
C23	H51	1.089461

Total SCF energy

	Value	Units
Total Energy	-1108.71262412	Eh
Nuclear Repulsion	2453.76016900	Eh
Electronic Energy	-3562.47279312	Eh
One Electron Energy	-6430.39586777	Eh
Two Electron Energy	2867.92307464	Eh
Potential Energy	-2127.44591052	Eh
Kinetic Energy	1018.73328640	Eh
Virial Ratio	2.08832473
DLPNO-CCSD(T) CCSD Energy	-1113.44315154	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63718985
T1 diagnostic	0.010074887

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-142.03079	144.57854	2.54776
y	36.03853	-35.49615	0.54238
z	44.15692	-45.12064	-0.96372
μ [Debye]			7.05961

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71262412	Eh
Final Single Point Energy	-1113.63718985
Nuclear Repulsion	2453.760169	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44315154	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63718985

Report data

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