Delta9_THC_Ag_Iso1_119

Title:	Delta9_THC_Ag_Iso1_119
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280855
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_Iso1_119
O	-0.513583	1.584227	1.228756
O	-1.463988	-3.066373	0.740326
C	-2.737971	1.168951	0.433062
C	-2.562693	-0.346504	0.554898
C	-1.917958	1.918264	1.480738
C	-4.231730	1.468311	0.395828
C	-1.109097	-0.696532	0.765463
C	-4.860375	0.848301	-0.855137
C	-3.195681	-0.988095	-0.665924
C	-4.243286	-0.454944	-1.290081
C	-0.174059	0.313113	1.019440
C	-2.237739	1.543294	2.920581
C	-1.970593	3.421654	1.284418
C	-0.643315	-2.012023	0.820660
C	1.214344	0.027014	1.112987
C	-4.861237	-1.095262	-2.495199
C	1.651180	-1.330510	1.122001
C	0.715765	-2.324308	0.979796
C	3.111730	-1.655006	1.323338
C	4.001674	-1.274486	0.131745
C	3.678030	-2.033850	-1.162825
C	3.816815	-1.196179	-2.431645
C	3.634363	-1.991035	-3.714009
H	-2.313859	1.465134	-0.534728
H	-3.116119	-0.672571	1.447123
H	-4.704204	1.061571	1.293509
H	-4.421672	2.541387	0.398499
H	-5.933506	0.705357	-0.706879
H	-4.777415	1.544532	-1.696655
H	-2.767318	-1.900603	-1.068761
H	-3.279400	1.770792	3.146120
H	-1.611275	2.116707	3.602497
H	-2.071020	0.484524	3.118331
H	-1.790235	3.687447	0.242527
H	-1.212095	3.901918	1.901189
H	-2.941983	3.813885	1.580269
H	1.844240	0.797730	1.547785
H	-4.339734	-2.006261	-2.784475
H	-5.906380	-1.346287	-2.302023
H	-4.854722	-0.408244	-3.344423
H	0.996490	-3.368428	1.011264
H	3.209919	-2.723243	1.520810
H	3.470687	-1.136029	2.214540
H	3.925971	-0.189191	-0.029728
H	5.045337	-1.434843	0.404905
H	-2.382955	-2.798203	0.667708
H	2.665686	-2.448767	-1.122967
H	4.340408	-2.897438	-1.250100
H	3.058446	-0.366195	-2.442677
H	4.775610	-0.672182	-2.436566
H	4.412453	-2.750710	-3.796100
H	3.698696	-1.353811	-4.594908
H	2.670361	-2.501720	-3.730985
Ag	1.720728	0.409049	-1.058855

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	1.465382
O1	C11	1.332224
O2	C14	1.338511
O2	H46	0.960046
C3	C4	1.530415
C3	C5	1.526930
C3	C6	1.523916
C3	H24	1.097366
C4	C9	1.517471
C4	C7	1.509900
C4	H25	1.099393
C5	C12	1.521844
C5	C13	1.517067
C6	C8	1.531183
C6	H26	1.092932
C6	H27	1.089760
C7	C11	1.399351
C7	C14	1.396609
C8	C10	1.506128
C8	H29	1.095341
C8	H28	1.092714
C9	C10	1.330901
C9	H30	1.085561
C10	C16	1.498059
C11	C15	1.420657
C12	H33	1.089906
C12	H31	1.089808
C12	H32	1.089160
C13	H34	1.090281
C13	H35	1.089210
C13	H36	1.088564
C14	C18	1.403547
C15	Ag54	2.262581
C15	C17	1.426106
C15	H37	1.086196
C16	H40	1.092345
C16	H39	1.092087
C16	H38	1.088837
C17	C19	1.509649
C17	C18	1.372173
C18	H41	1.081658
C19	C20	1.535151
C19	H43	1.091984
C19	H42	1.090764
C20	C21	1.535347
C20	H44	1.099850
C20	H45	1.090671
C21	C22	1.526715
C21	H47	1.094799
C21	H48	1.091854
C22	C23	1.519718
C22	H49	1.124330
C22	H50	1.092650
C23	H53	1.091049
C23	H51	1.090536
C23	H52	1.089117

Total SCF energy

	Value	Units
Total Energy	-1108.71159404	Eh
Nuclear Repulsion	2441.06660289	Eh
Electronic Energy	-3549.77819692	Eh
One Electron Energy	-6404.73468191	Eh
Two Electron Energy	2854.95648498	Eh
Potential Energy	-2127.44026637	Eh
Kinetic Energy	1018.72867233	Eh
Virial Ratio	2.08832864
DLPNO-CCSD(T) CCSD Energy	-1113.43742524	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6311114
T1 diagnostic	0.010199103

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-128.29089	129.14841	0.85753
y	-39.62975	40.08226	0.45251
z	56.33363	-57.05848	-0.72485
μ [Debye]			3.07707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71159404	Eh
Final Single Point Energy	-1113.6311114
Nuclear Repulsion	2441.06660289	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43742524	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6311114

Report data

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