CBD_Ag_Iso1_21

Title:	CBD_Ag_Iso1_21
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280686
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_21
O	-1.270163	1.480522	1.888404
O	-0.659376	0.995625	-2.742115
C	-2.327370	-0.883089	0.302440
C	-2.296282	0.414208	-0.539936
C	-3.709700	-1.529718	0.123379
C	-4.784517	-0.622232	0.711549
C	-3.482572	1.283118	-0.192507
C	-0.966696	1.127228	-0.419938
C	-4.601660	0.831199	0.361070
C	-1.225343	-1.866420	-0.010757
C	-0.450743	1.542382	0.815937
C	-0.148336	1.334239	-1.537009
C	-5.751909	1.733104	0.689556
C	-1.050439	-2.310823	-1.431059
C	1.692240	2.108410	-0.182326
C	0.881518	1.962850	0.947066
C	1.151889	1.827187	-1.425921
C	3.143203	2.481367	-0.029844
C	-0.507496	-2.440308	0.995020
C	4.098784	1.331135	-0.387919
C	3.778310	0.005213	0.292594
C	4.842135	-1.074041	0.136363
C	4.407650	-2.404952	0.732607
H	-2.235297	-0.604669	1.353805
H	-2.394163	0.131932	-1.589997
H	-3.738480	-2.508428	0.605794
H	-3.903555	-1.687887	-0.940487
H	-4.805128	-0.718648	1.802681
H	-5.768546	-0.953249	0.370518
H	-3.392541	2.335712	-0.438382
H	-6.000986	1.668682	1.751603
H	-6.646426	1.437597	0.136745
H	-5.531057	2.772501	0.452794
H	-0.892238	-1.467401	-2.103594
H	-0.228067	-3.015410	-1.538599
H	-1.966453	-2.804295	-1.762703
H	1.252989	2.262655	1.921379
H	1.753027	1.951800	-2.319892
H	3.371506	3.341409	-0.661354
H	3.324401	2.793049	1.000309
H	0.130780	-3.294991	0.797323
H	-0.775402	-2.250373	2.030024
H	5.111079	1.632812	-0.111556
H	4.110503	1.180157	-1.470115
H	3.585338	0.168517	1.360561
H	2.854680	-0.399371	-0.179805
H	-0.866033	1.905644	2.646707
H	-0.048832	1.228110	-3.443201
H	5.761555	-0.733186	0.617888
H	5.076991	-1.198246	-0.923673
H	5.179663	-3.165280	0.623397
H	4.190180	-2.309719	1.799041
H	3.508791	-2.784083	0.235973
Ag	0.996276	-0.707130	0.741659

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	1.351096
O1	H47	0.958683
O2	C12	1.352073
O2	H48	0.958298
C3	C4	1.547108
C3	C5	1.536564
C3	C10	1.509800
C3	H24	1.091496
C4	C8	1.513471
C4	C7	1.510958
C4	H25	1.091736
C5	C6	1.524699
C5	H27	1.092890
C5	H26	1.091525
C6	C9	1.506232
C6	H28	1.095577
C6	H29	1.092789
C7	C9	1.327794
C7	H30	1.084672
C8	C11	1.402122
C8	C12	1.400148
C9	C13	1.498135
C10	C14	1.498447
C10	C19	1.362439
C11	C16	1.403178
C12	C17	1.394964
C13	H31	1.092764
C13	H32	1.092284
C13	H33	1.088659
C14	H36	1.092055
C14	H34	1.090271
C14	H35	1.088257
C15	C18	1.505869
C15	C16	1.397850
C15	C17	1.384772
C16	H37	1.084970
C17	H38	1.084472
C18	C20	1.537656
C18	H40	1.091418
C18	H39	1.091146
C19	Ag54	2.308555
C19	H42	1.085856
C19	H41	1.084879
C20	C21	1.524425
C20	H44	1.092740
C20	H43	1.091846
C21	C22	1.523457
C21	H46	1.113527
C21	H45	1.097479
C22	C23	1.521712
C22	H50	1.092822
C22	H49	1.092420
C23	H53	1.094684
C23	H52	1.092540
C23	H51	1.089050

Total SCF energy

	Value	Units
Total Energy	-1108.70621879	Eh
Nuclear Repulsion	2493.54440958	Eh
Electronic Energy	-3602.25062837	Eh
One Electron Energy	-6509.74495126	Eh
Two Electron Energy	2907.49432290	Eh
Potential Energy	-2127.42071301	Eh
Kinetic Energy	1018.71449422	Eh
Virial Ratio	2.08833851
DLPNO-CCSD(T) CCSD Energy	-1113.44010874	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6346252
T1 diagnostic	0.009763422

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-66.68694	68.20248	1.51554
y	43.35512	-43.62569	-0.27056
z	-40.94887	41.10618	0.15730
μ [Debye]			3.93348

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70621879	Eh
Final Single Point Energy	-1113.6346252
Nuclear Repulsion	2493.54440958	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44010874	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.6346252

Report data

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