exo_THC_Ag_Iso2_56

Title:	exo_THC_Ag_Iso2_56
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280785
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_56
O	-0.049300	-0.124653	-2.831198
O	0.932726	-0.866982	1.761442
C	-1.954462	-0.552816	-1.450075
C	-1.034420	-0.795393	-0.254551
C	-1.330675	0.433438	-2.446897
C	-3.333247	-0.202574	-0.887694
C	-1.482619	-2.123455	0.396538
C	0.418476	-0.672443	-0.554734
C	-3.836761	-1.256392	0.120987
C	-2.796985	-1.817458	1.053338
C	0.845299	-0.358713	-1.843762
C	-1.117147	1.834879	-1.883856
C	-2.119794	0.487759	-3.741863
C	1.380557	-0.725968	0.443783
C	2.196058	-0.255843	-2.139847
C	3.146887	-0.377004	-1.137306
C	-3.009830	-2.029738	2.376080
C	2.727010	-0.599219	0.173838
C	4.610759	-0.206772	-1.453797
C	4.997475	1.157582	-2.039725
C	4.900881	2.346285	-1.080286
C	3.501188	2.881005	-0.762915
C	2.737824	3.393432	-1.978449
H	-2.031065	-1.494930	-2.002675
H	-1.266258	0.021968	0.460297
H	-4.074157	-0.107943	-1.680872
H	-3.280942	0.769618	-0.389692
H	-0.756215	-2.519109	1.104885
H	-1.610604	-2.871652	-0.387942
H	-4.196629	-2.127518	-0.439538
H	-4.692116	-0.877131	0.679327
H	-0.518440	1.831881	-0.972130
H	-2.072054	2.314090	-1.669214
H	-0.593522	2.443995	-2.619347
H	-1.583706	1.087532	-4.475738
H	-3.097981	0.940717	-3.583279
H	-2.256209	-0.512177	-4.153242
H	2.485079	-0.035371	-3.158996
H	-2.344089	-2.683492	2.937249
H	-3.962332	-1.791474	2.832980
H	3.456726	-0.640046	0.975373
H	5.198200	-0.388110	-0.550766
H	4.896608	-0.983695	-2.167244
H	4.413125	1.351491	-2.942756
H	6.033277	1.077303	-2.375465
H	5.403603	2.082965	-0.143973
H	5.483383	3.167758	-1.506981
H	3.614396	3.698188	-0.045827
H	2.906194	2.117612	-0.255798
H	1.800911	3.866933	-1.681152
H	3.321079	4.135768	-2.526809
H	2.489480	2.588863	-2.672650
H	1.699510	-0.920579	2.335501
Ag	-1.302854	-0.389479	2.692195

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	1.449508
O1	C11	1.352820
O2	C14	1.398808
O2	H53	0.959361
C3	C5	1.534751
C3	C6	1.529703
C3	C4	1.527939
C3	H24	1.094903
C4	C7	1.545493
C4	C8	1.488668
C4	H25	1.110331
C5	C12	1.525335
C5	C13	1.517431
C6	C9	1.543210
C6	H27	1.093572
C6	H26	1.089511
C7	C10	1.500859
C7	H29	1.091599
C7	H28	1.089018
C8	C11	1.393627
C8	C14	1.387624
C9	C10	1.505061
C9	H30	1.096610
C9	H31	1.089594
C10	C17	1.356470
C11	C15	1.386650
C12	H32	1.090735
C12	H33	1.089753
C12	H34	1.089106
C13	H37	1.089823
C13	H36	1.089573
C13	H35	1.088894
C14	C18	1.379083
C15	C16	1.387027
C15	H38	1.082038
C16	C19	1.507338
C16	C18	1.394552
C17	Ag54	2.388335
C17	H39	1.088814
C17	H40	1.082953
C18	H41	1.084717
C19	C20	1.534380
C19	H43	1.092852
C19	H42	1.092445
C20	C21	1.530643
C20	H44	1.092946
C20	H45	1.091811
C21	C22	1.531597
C21	H46	1.094874
C21	H47	1.093707
C22	C23	1.524083
C22	H48	1.093078
C22	H49	1.092682
C23	H51	1.091764
C23	H52	1.091293
C23	H50	1.091052

Total SCF energy

	Value	Units
Total Energy	-1108.70285813	Eh
Nuclear Repulsion	2475.11229869	Eh
Electronic Energy	-3583.81515682	Eh
One Electron Energy	-6473.66593194	Eh
Two Electron Energy	2889.85077513	Eh
Potential Energy	-2127.49291652	Eh
Kinetic Energy	1018.79005839	Eh
Virial Ratio	2.08825449
DLPNO-CCSD(T) CCSD Energy	-1113.43000656	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62275328
T1 diagnostic	0.009628964

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	100.03137	-101.79688	-1.76551
y	37.07293	-37.66144	-0.58851
z	-205.52013	208.08657	2.56644
μ [Debye]			8.05793

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70285813	Eh
Nuclear Repulsion	2475.11229869	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43000656	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62275328

Report data

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