Delta9_THC_Ag_Iso2_1

Title:	Delta9_THC_Ag_Iso2_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280833
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso2_1
O	-0.450678	2.704792	-0.568339
O	0.324019	-0.681026	2.700008
C	-2.195796	1.101689	-0.370840
C	-1.600239	0.475793	0.891771
C	-1.886324	2.599307	-0.428366
C	-3.643451	0.665380	-0.530635
C	-0.132501	0.856956	0.962137
C	-3.678572	-0.835120	-0.812169
C	-1.827722	-1.024954	0.867664
C	-2.756587	-1.629582	0.077968
C	0.348853	1.921865	0.179608
C	-2.321762	3.376167	0.807697
C	-2.430365	3.245019	-1.690487
C	0.800524	0.221933	1.796306
C	1.709034	2.205848	0.105840
C	-3.058365	-3.094652	0.194124
C	2.625535	1.455262	0.821039
C	2.156847	0.488211	1.704883
C	4.103414	1.608357	0.583115
C	4.566236	0.953863	-0.733312
C	4.115877	-0.502981	-0.917018
C	2.796354	-0.631572	-1.682136
C	2.143098	-2.001033	-1.532328
H	-1.646248	0.688091	-1.231799
H	-2.128663	0.863561	1.770538
H	-4.205968	0.886755	0.380125
H	-4.133006	1.196289	-1.345504
H	-4.687334	-1.232036	-0.677733
H	-3.431068	-1.036940	-1.859120
H	-1.378860	-1.608266	1.666375
H	-2.117753	4.436311	0.665684
H	-1.791201	3.053348	1.702946
H	-3.392405	3.256787	0.978922
H	-1.983669	4.230492	-1.812458
H	-3.510706	3.369666	-1.632254
H	-2.189416	2.650098	-2.572292
H	2.028235	3.002876	-0.553206
H	-3.128349	-3.565461	-0.787564
H	-2.323081	-3.628118	0.794679
H	-4.035732	-3.215776	0.666594
H	2.852241	-0.059358	2.331801
H	4.649628	1.157788	1.414108
H	4.371899	2.665831	0.564532
H	4.212070	1.550065	-1.578789
H	5.654929	1.009315	-0.761849
H	1.032301	-0.953927	3.285192
H	4.020200	-0.981151	0.063327
H	4.886617	-1.064368	-1.449117
H	2.100225	0.135790	-1.338963
H	2.969631	-0.428098	-2.741006
H	2.756362	-2.826759	-1.895580
H	1.221454	-2.077061	-2.151567
H	1.976051	-2.237075	-0.463998
Ag	-0.158252	-1.626892	-0.577930

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	1.446305
O1	C11	1.345975
O2	C14	1.363477
O2	H46	0.958425
C3	C5	1.530340
C3	C4	1.529909
C3	C6	1.520396
C3	H24	1.101960
C4	C9	1.518081
C4	C7	1.518055
C4	H25	1.096279
C5	C12	1.523473
C5	C13	1.518510
C6	C8	1.527087
C6	H26	1.093122
C6	H27	1.088825
C7	C11	1.406444
C7	C14	1.403434
C8	C10	1.507836
C8	H29	1.094576
C8	H28	1.092344
C9	Ag54	2.288930
C9	C10	1.360877
C9	H30	1.086126
C10	C16	1.500331
C11	C15	1.391467
C12	H33	1.090801
C12	H32	1.089577
C12	H31	1.088895
C13	H36	1.090673
C13	H35	1.089066
C13	H34	1.088839
C14	C18	1.385234
C15	C17	1.383786
C15	H37	1.082351
C16	H40	1.092312
C16	H38	1.090995
C16	H39	1.088988
C17	C19	1.504717
C17	C18	1.391415
C18	H41	1.084634
C19	C20	1.541281
C19	H42	1.091747
C19	H43	1.091183
C20	C21	1.535892
C20	H44	1.093491
C20	H45	1.090478
C21	C22	1.530713
C21	H47	1.094932
C21	H48	1.091936
C22	C23	1.524667
C22	H50	1.092077
C22	H49	1.091425
C23	H52	1.112953
C23	H53	1.106774
C23	H51	1.090811

Total SCF energy

	Value	Units
Total Energy	-1108.70780119	Eh
Nuclear Repulsion	2553.02101490	Eh
Electronic Energy	-3661.72881609	Eh
One Electron Energy	-6628.54823866	Eh
Two Electron Energy	2966.81942257	Eh
Potential Energy	-2127.44854473	Eh
Kinetic Energy	1018.74074354	Eh
Virial Ratio	2.08831202
DLPNO-CCSD(T) CCSD Energy	-1113.44848436	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.64278462
T1 diagnostic	0.009806444

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	7.15589	-7.62043	-0.46453
y	116.28808	-118.12327	-1.83519
z	27.11361	-27.41711	-0.30351
μ [Debye]			4.87325

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70780119	Eh
Nuclear Repulsion	2553.0210149	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44848436	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.64278462

Report data

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