CBD_Ag_Iso1_35

Title:	CBD_Ag_Iso1_35
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280685
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_Iso1_35
O	-1.282626	1.661435	1.734598
O	-0.726650	0.803871	-2.905944
C	-2.350436	-0.914613	0.045319
C	-2.415743	0.459308	-0.674341
C	-3.770369	-1.486090	0.164517
C	-4.622634	-0.583861	1.047004
C	-3.522324	1.315965	-0.101342
C	-1.059345	1.127112	-0.595920
C	-4.505575	0.872326	0.681881
C	-1.419807	-1.924758	-0.591583
C	-0.536206	1.591104	0.620357
C	-0.200666	1.135211	-1.702448
C	-5.563133	1.780758	1.228476
C	-1.698824	-2.355352	-2.000387
C	1.676211	1.840089	-0.320398
C	0.808026	1.943973	0.753494
C	1.167384	1.422615	-1.562735
C	3.138454	2.165881	-0.160081
C	-0.466677	-2.548942	0.154824
C	3.901444	1.178982	0.734523
C	4.040876	-0.224700	0.162760
C	4.766569	-1.213053	1.073312
C	6.230211	-0.860560	1.312501
H	-1.985490	-0.740137	1.062074
H	-2.640057	0.293530	-1.729513
H	-3.739753	-2.496130	0.576741
H	-4.222169	-1.554049	-0.828128
H	-4.353178	-0.711609	2.101098
H	-5.671078	-0.881705	0.976153
H	-3.498431	2.364469	-0.383639
H	-5.378509	2.822338	0.971869
H	-5.618738	1.696451	2.316160
H	-6.544007	1.498633	0.840303
H	-0.949801	-3.055377	-2.365270
H	-2.669255	-2.854753	-2.033105
H	-1.753514	-1.506596	-2.680899
H	1.151118	2.289852	1.719766
H	1.805570	1.437554	-2.439644
H	3.613701	2.209313	-1.142204
H	3.223183	3.164740	0.271142
H	0.043778	-3.425570	-0.230791
H	-0.404474	-2.370335	1.223728
H	3.425532	1.128874	1.718093
H	4.899463	1.587275	0.899330
H	3.032889	-0.648132	-0.044657
H	4.535909	-0.181549	-0.812487
H	-2.223752	1.585966	1.520357
H	-0.086620	0.949390	-3.604544
H	4.706917	-2.208326	0.626932
H	4.239873	-1.272557	2.030251
H	6.770708	-0.762349	0.369013
H	6.342104	0.074457	1.861774
H	6.722397	-1.638537	1.894995
Ag	0.996074	-0.910018	-0.543541

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	C11	1.342990
O1	H47	0.968149
O2	C12	1.354566
O2	H48	0.958570
C3	C4	1.552364
C3	C5	1.535254
C3	C10	1.513971
C3	H24	1.094266
C4	C8	1.513911
C4	C7	1.512187
C4	H25	1.091415
C5	C6	1.522878
C5	H27	1.092742
C5	H26	1.091351
C6	C9	1.505821
C6	H28	1.095463
C6	H29	1.092230
C7	C9	1.333055
C7	H30	1.086105
C8	C11	1.402959
C8	C12	1.400643
C9	C13	1.497479
C10	C14	1.499330
C10	C19	1.362052
C11	C16	1.396138
C12	C17	1.404878
C13	H32	1.092363
C13	H33	1.091965
C13	H31	1.088495
C14	H35	1.091883
C14	H36	1.089254
C14	H34	1.088214
C15	C18	1.506651
C15	C17	1.405913
C15	C16	1.384840
C16	H37	1.082140
C17	H38	1.084654
C18	C20	1.535070
C18	H39	1.091930
C18	H40	1.091261
C19	Ag54	2.305087
C19	H42	1.085507
C19	H41	1.085237
C20	C21	1.522064
C20	H43	1.093807
C20	H44	1.090828
C21	C22	1.527278
C21	H45	1.112814
C21	H46	1.094544
C22	C23	1.524372
C22	H50	1.093929
C22	H49	1.092420
C23	H51	1.091766
C23	H52	1.090173
C23	H53	1.089401

Total SCF energy

	Value	Units
Total Energy	-1108.70704111	Eh
Nuclear Repulsion	2472.94789297	Eh
Electronic Energy	-3581.65493409	Eh
One Electron Energy	-6468.03653627	Eh
Two Electron Energy	2886.38160218	Eh
Potential Energy	-2127.39979079	Eh
Kinetic Energy	1018.69274968	Eh
Virial Ratio	2.08836255
DLPNO-CCSD(T) CCSD Energy	-1113.44317422	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6383853
T1 diagnostic	0.009796490

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-62.98549	63.09599	0.11050
y	56.55334	-57.34607	-0.79273
z	34.00648	-34.84028	-0.83380
μ [Debye]			2.93778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70704111	Eh
Final Single Point Energy	-1113.6383853
Nuclear Repulsion	2472.94789297	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44317422	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6383853

Report data

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