CBC_Ag_Iso1_106

Title:	CBC_Ag_Iso1_106
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280748
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
CBC_Ag_Iso1_106
O	2.007450	-0.406550	-1.307390
O	1.169397	-3.980291	1.632244
C	3.239737	-0.058874	-0.613678
C	2.911370	0.924388	0.525125
C	3.848254	-1.299473	-0.010990
C	1.161258	-1.252537	-0.703041
C	4.127608	0.551891	-1.680578
C	2.106342	2.174631	0.125750
C	1.629008	-2.198756	0.205504
C	-1.109234	-2.134279	-0.545762
C	3.069255	-2.283692	0.421911
C	-2.521441	-2.255606	-1.067338
C	-0.200527	-1.196594	-1.084455
C	-3.294530	-0.981902	-1.445328
C	0.697191	-3.083254	0.754968
C	-0.651109	-3.038568	0.396068
C	-4.227761	-0.384563	-0.387820
C	0.870549	2.362217	0.974178
C	-3.594326	0.378511	0.776628
C	-0.268135	3.038153	0.647470
C	-3.046656	-0.469830	1.920637
C	-1.262943	3.422126	1.711816
C	-0.491204	3.679295	-0.695039
H	2.373169	0.365226	1.295054
H	3.859456	1.206056	0.985041
H	4.925116	-1.337568	0.090698
H	5.078901	0.854434	-1.243557
H	4.322548	-0.173539	-2.468618
H	3.659991	1.427388	-2.129543
H	1.843918	2.135456	-0.931728
H	2.723530	3.068727	0.246179
H	3.472635	-3.168255	0.894010
H	-2.441987	-2.881322	-1.961269
H	-3.108189	-2.840156	-0.355813
H	-0.445388	-0.638272	-1.982926
H	-3.914612	-1.228364	-2.308043
H	-2.610405	-0.206730	-1.807006
H	-1.339797	-3.751991	0.834391
H	-4.896387	0.302839	-0.909797
H	-4.871110	-1.173933	0.013260
H	0.990050	2.101576	2.024779
H	-4.341455	1.059669	1.189581
H	-2.815392	1.050673	0.370618
H	-3.838763	-1.088498	2.344559
H	-2.248668	-1.147132	1.609326
H	-2.661736	0.155466	2.728340
H	0.478814	-4.582291	1.914968
H	-2.290793	3.258008	1.386744
H	-1.096916	2.888870	2.646844
H	-1.165755	4.491804	1.912491
H	0.146534	3.277640	-1.479466
H	-1.532650	3.591324	-1.006259
H	-0.279047	4.748340	-0.611828
Ag	-0.545044	0.647947	0.253439

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	C3	1.456244
O1	C6	1.340512
O2	C15	1.340622
O2	H47	0.958771
C3	C4	1.539968
C3	C7	1.516451
C3	C5	1.507518
C4	C8	1.539701
C4	H24	1.093212
C4	H25	1.090746
C5	C11	1.327754
C5	H26	1.082323
C6	C13	1.415297
C6	C9	1.392686
C7	H27	1.089715
C7	H29	1.089371
C7	H28	1.088695
C8	C18	1.510696
C8	H31	1.093084
C8	H30	1.090257
C9	C11	1.458889
C9	C15	1.397330
C10	C12	1.510328
C10	C13	1.412513
C10	C16	1.383713
C11	H32	1.080761
C12	C14	1.537161
C12	H33	1.094050
C12	H34	1.091897
C13	Ag54	2.304557
C13	H35	1.085786
C14	C17	1.531684
C14	H37	1.095322
C14	H36	1.090652
C15	C16	1.395965
C16	H38	1.084154
C17	C19	1.529530
C17	H40	1.094472
C17	H39	1.091807
C18	Ag54	2.337111
C18	C20	1.363902
C18	H41	1.089026
C19	C21	1.525903
C19	H43	1.106067
C19	H42	1.092112
C20	Ag54	2.438242
C20	C22	1.506622
C20	C23	1.504378
C21	H45	1.091988
C21	H46	1.091578
C21	H44	1.090822
C22	H50	1.092670
C22	H48	1.090450
C22	H49	1.089130
C23	H53	1.093065
C23	H52	1.090507
C23	H51	1.087825

Total SCF energy

	Value	Units
Total Energy	-1108.69653650	Eh
Nuclear Repulsion	2523.78476894	Eh
Electronic Energy	-3632.48130544	Eh
One Electron Energy	-6569.34215047	Eh
Two Electron Energy	2936.86084503	Eh
Potential Energy	-2127.30740338	Eh
Kinetic Energy	1018.61086688	Eh
Virial Ratio	2.08843973
DLPNO-CCSD(T) CCSD Energy	-1113.43503283	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63011331
T1 diagnostic	0.010040358

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	26.11495	-26.88456	-0.76961
y	-35.11703	35.87732	0.76029
z	-10.16813	10.65693	0.48880
μ [Debye]			3.01743

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.6965365	Eh
Final Single Point Energy	-1113.63011331
Nuclear Repulsion	2523.78476894	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43503283	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63011331

Report data

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