CBC_Ag_Iso1_1

Title:	CBC_Ag_Iso1_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280737
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_1
O	1.902614	-0.451433	-1.534624
O	1.180535	-3.343650	2.119522
C	3.206840	0.003384	-1.073235
C	3.091015	1.469172	-0.617118
C	3.742233	-0.873426	0.024318
C	1.106147	-1.209084	-0.773142
C	4.098496	-0.078680	-2.305160
C	2.250825	1.768895	0.635328
C	1.582270	-1.887797	0.346320
C	-1.122629	-2.151003	-0.451778
C	2.992398	-1.744877	0.686514
C	-2.551555	-2.321662	-0.903116
C	-0.244444	-1.319029	-1.176739
C	-3.602040	-1.948985	0.153614
C	0.687785	-2.697864	1.049481
C	-0.647143	-2.819713	0.663403
C	-3.631992	-0.501890	0.654057
C	0.881875	2.355285	0.376622
C	-4.307519	0.536333	-0.244579
C	-0.107201	2.536713	1.301777
C	-3.514331	1.011847	-1.454998
C	-1.240543	3.499706	1.046783
C	0.017740	2.051959	2.721841
H	4.113303	1.805641	-0.436965
H	2.728053	2.053490	-1.466458
H	4.793866	-0.754573	0.254812
H	4.175217	-1.110026	-2.645258
H	3.683825	0.525366	-3.111785
H	5.099426	0.286283	-2.076540
H	2.784421	2.518810	1.227301
H	2.201099	0.889009	1.279408
H	3.404599	-2.364747	1.469997
H	-2.707908	-1.756960	-1.821409
H	-2.698872	-3.371410	-1.167089
H	-0.522553	-0.942055	-2.155653
H	-3.466569	-2.604948	1.016198
H	-4.587377	-2.195289	-0.248769
H	-1.306973	-3.462353	1.234616
H	-4.157184	-0.502620	1.611065
H	-2.608705	-0.168944	0.915208
H	0.777578	2.900970	-0.559939
H	-4.553252	1.407462	0.367322
H	-5.266110	0.133446	-0.581113
H	-2.554864	1.461164	-1.152699
H	-3.302581	0.216216	-2.167577
H	-4.050508	1.793994	-1.992010
H	0.516975	-3.913723	2.511177
H	-2.202933	3.090502	1.357338
H	-1.076808	4.399499	1.644982
H	-1.303325	3.800695	0.001719
H	-0.952743	1.771641	3.131435
H	0.700758	1.211659	2.830847
H	0.398346	2.868666	3.341351
Ag	-0.655283	0.650963	-0.036098

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	1.456277
O1	C6	1.337254
O2	C15	1.343440
O2	H47	0.958483
C3	C4	1.539478
C3	C7	1.522966
C3	C5	1.503351
C4	C8	1.537652
C4	H25	1.092954
C4	H24	1.091210
C5	C11	1.326719
C5	H26	1.083137
C6	C13	1.413886
C6	C9	1.393033
C7	H28	1.089710
C7	H29	1.089645
C7	H27	1.088681
C8	C18	1.511558
C8	H30	1.094317
C8	H31	1.091564
C9	C11	1.457607
C9	C15	1.396692
C10	C12	1.508198
C10	C13	1.410304
C10	C16	1.384517
C11	H32	1.080738
C12	C14	1.535931
C12	H34	1.092408
C12	H33	1.089310
C13	Ag54	2.313162
C13	H35	1.085231
C14	C17	1.531478
C14	H37	1.092459
C14	H36	1.092104
C15	C16	1.394968
C16	H38	1.083811
C17	C19	1.530291
C17	H40	1.107325
C17	H39	1.091646
C18	Ag54	2.331932
C18	C20	1.366418
C18	H41	1.088943
C19	C21	1.523278
C19	H43	1.092918
C19	H42	1.092554
C20	Ag54	2.376206
C20	C22	1.508921
C20	C23	1.505715
C21	H44	1.101747
C21	H46	1.089781
C21	H45	1.088869
C22	H49	1.092831
C22	H48	1.090911
C22	H50	1.089355
C23	H53	1.093464
C23	H51	1.090038
C23	H52	1.088347

Total SCF energy

	Value	Units
Total Energy	-1108.69978179	Eh
Nuclear Repulsion	2531.89914592	Eh
Electronic Energy	-3640.59892772	Eh
One Electron Energy	-6585.53647780	Eh
Two Electron Energy	2944.93755008	Eh
Potential Energy	-2127.29668902	Eh
Kinetic Energy	1018.59690722	Eh
Virial Ratio	2.08845783
DLPNO-CCSD(T) CCSD Energy	-1113.43820496	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63361765
T1 diagnostic	0.009988047

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	31.94216	-32.64153	-0.69937
y	-36.49041	37.17961	0.68920
z	6.27086	-5.54888	0.72198
μ [Debye]			3.09783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.69978179	Eh
Nuclear Repulsion	2531.89914592	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43820496	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63361765

Report data

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