CBD_Ag_Iso2_31

Title:	CBD_Ag_Iso2_31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280674
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBD_Ag_Iso2_31
O	0.189110	1.700979	-0.433680
O	-1.146011	-2.043298	2.158802
C	1.024530	-1.244993	-1.033267
C	0.791190	-1.038103	0.478471
C	2.278150	-2.107679	-1.206540
C	3.527264	-1.420079	-0.660432
C	2.051191	-0.562375	1.173368
C	-0.448912	-0.236184	0.827034
C	3.309874	-0.741064	0.676388
C	-0.190334	-1.816302	-1.730788
C	-0.754386	1.033823	0.349759
C	-1.428829	-0.820393	1.643024
C	4.536590	-0.524164	1.519446
C	-0.687937	-3.163012	-1.289984
C	-2.933484	1.039493	1.353476
C	-1.955359	1.670325	0.599264
C	-2.640365	-0.200172	1.900567
C	-4.293120	1.656291	1.537960
C	-0.782936	-1.132542	-2.701372
C	-5.433107	0.869855	0.874819
C	-5.382353	0.780026	-0.653549
C	-4.408055	-0.230995	-1.268418
C	-4.667093	-1.676421	-0.862646
H	1.221424	-0.273043	-1.499771
H	0.613731	-2.029689	0.902215
H	2.420858	-2.349459	-2.259910
H	2.137621	-3.056040	-0.682217
H	3.924369	-0.699135	-1.382242
H	4.329503	-2.150114	-0.529324
H	1.944039	-0.253041	2.211379
H	4.923945	-1.498503	1.826211
H	4.330120	0.053475	2.419526
H	5.334008	-0.036910	0.956985
H	0.084884	-3.928489	-1.384840
H	-1.002862	-3.151248	-0.244131
H	-1.539088	-3.475382	-1.891380
H	-2.146004	2.651786	0.178196
H	-3.376363	-0.706337	2.515890
H	-4.501411	1.738184	2.607471
H	-4.283276	2.674971	1.144364
H	-1.648314	-1.521800	-3.222473
H	-0.420532	-0.159948	-3.013208
H	-6.364937	1.362857	1.158584
H	-5.488747	-0.131689	1.309128
H	-6.387128	0.529372	-1.004864
H	-5.168576	1.774717	-1.058386
H	-0.230639	2.458991	-0.845125
H	-1.892091	-2.367720	2.664657
H	-3.374187	0.028570	-1.031828
H	-4.492211	-0.149959	-2.355345
H	-4.496939	-1.837106	0.203544
H	-5.694567	-1.973748	-1.081457
H	-4.004259	-2.356133	-1.399614
Ag	2.409647	1.499650	0.194358

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	Ag54	2.316409
O1	C11	1.396087
O1	H47	0.959197
O2	C12	1.357022
O2	H48	0.958005
C3	C4	1.543568
C3	C5	1.531605
C3	C10	1.512886
C3	H24	1.095938
C4	C8	1.517374
C4	C7	1.515520
C4	H25	1.092837
C5	C6	1.526864
C5	H27	1.092727
C5	H26	1.090143
C6	C9	1.515060
C6	H28	1.094743
C6	H29	1.092579
C7	Ag54	2.310606
C7	C9	1.364991
C7	H30	1.088410
C8	C12	1.402632
C8	C11	1.390692
C9	C13	1.504202
C10	C14	1.501847
C10	C19	1.326928
C11	C16	1.381928
C12	C17	1.385215
C13	H31	1.092467
C13	H33	1.090713
C13	H32	1.089239
C14	H35	1.092302
C14	H34	1.091881
C14	H36	1.087984
C15	C18	1.504355
C15	C16	1.386908
C15	C17	1.386361
C16	H37	1.084855
C17	H38	1.084674
C18	C20	1.535516
C18	H39	1.092678
C18	H40	1.092119
C19	H42	1.083752
C19	H41	1.082565
C20	C21	1.531847
C20	H44	1.093074
C20	H43	1.091733
C21	C22	1.532803
C21	H46	1.094990
C21	H45	1.093537
C22	C23	1.523485
C22	H50	1.093188
C22	H49	1.091894
C23	H52	1.091780
C23	H51	1.091574
C23	H53	1.090730

Total SCF energy

	Value	Units
Total Energy	-1108.69322091	Eh
Nuclear Repulsion	2472.42032362	Eh
Electronic Energy	-3581.11354453	Eh
One Electron Energy	-6468.81662550	Eh
Two Electron Energy	2887.70308098	Eh
Potential Energy	-2127.41554099	Eh
Kinetic Energy	1018.72232008	Eh
Virial Ratio	2.08831739
DLPNO-CCSD(T) CCSD Energy	-1113.42144582	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61459198
T1 diagnostic	0.009601353

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-193.09550	195.13035	2.03485
y	-116.91076	118.07589	1.16513
z	-11.73097	12.15307	0.42210
μ [Debye]			6.05584

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69322091	Eh
Final Single Point Energy	-1113.61459198
Nuclear Repulsion	2472.42032362	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.42144582	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.61459198

Report data

Creative Commons License

This HTML file

Creative Commons License