CBG_Ag_70

Title:	CBG_Ag_70
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280639
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H32O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

56
CBG_Ag_70
O	0.372121	0.438673	2.809395
O	-0.941426	2.648072	-1.117382
C	-4.796241	-0.670430	1.165887
C	-3.580157	-1.203997	0.397866
C	-6.008758	-1.595537	1.113018
C	-2.397430	-0.284558	0.524011
C	-6.615601	-1.770176	-0.275798
C	-0.231807	1.524315	0.823548
C	0.845909	2.568071	1.073531
C	-1.526758	-0.399447	1.602348
C	-2.186060	0.722790	-0.408633
C	-0.471888	0.490407	1.753345
C	-1.133639	1.621089	-0.256956
C	2.898510	2.272387	-0.433231
C	4.208258	1.553995	-0.714334
C	2.204631	2.026775	0.689358
C	4.214660	0.040704	-0.460715
C	-7.880377	-2.618598	-0.257107
C	2.501659	3.280128	-1.472332
C	3.232873	-0.718860	-1.321475
C	2.597088	-1.888194	-1.023179
C	1.919448	-2.691891	-2.102671
C	2.741215	-2.595481	0.297776
H	-4.507646	-0.508623	2.207949
H	-5.065324	0.313224	0.768409
H	-3.319441	-2.193851	0.780752
H	-3.830086	-1.327934	-0.656806
H	-6.774560	-1.196751	1.783760
H	-5.736671	-2.576483	1.517480
H	-5.887289	-2.230230	-0.949836
H	-6.840708	-0.784042	-0.694824
H	0.845044	2.822589	2.133197
H	0.600095	3.469192	0.519546
H	-1.680995	-1.177605	2.341848
H	-2.861963	0.830596	-1.249810
H	5.000678	2.013348	-0.118968
H	4.482397	1.731994	-1.756631
H	2.630481	1.339040	1.417271
H	4.063313	-0.174206	0.597170
H	5.214168	-0.336893	-0.696788
H	-8.647995	-2.165673	0.372802
H	-8.297868	-2.734760	-1.257217
H	-7.678426	-3.616791	0.136116
H	2.416856	2.807401	-2.453794
H	3.286201	4.035219	-1.560847
H	1.563809	3.782996	-1.256436
H	3.194572	-0.400002	-2.362690
H	0.078585	-0.220757	3.440149
H	-1.654871	2.684725	-1.756521
H	1.805290	-2.129877	-3.028373
H	0.941766	-3.054614	-1.784223
H	2.526105	-3.575087	-2.317489
H	3.486775	-3.387889	0.192930
H	1.807714	-3.078317	0.587160
H	3.064570	-1.944566	1.107173
Ag	1.170552	0.053389	-0.565104

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	C12	1.352874
O1	H48	0.958573
O2	C13	1.353504
O2	H49	0.958564
C3	C4	1.534083
C3	C5	1.526046
C3	H25	1.094518
C3	H24	1.093326
C4	C6	1.503371
C4	H26	1.092879
C4	H27	1.090944
C5	C7	1.525637
C5	H29	1.095388
C5	H28	1.093333
C6	C10	1.390712
C6	C11	1.388975
C7	C18	1.523098
C7	H31	1.094859
C7	H30	1.093808
C8	C9	1.520983
C8	C12	1.411073
C8	C13	1.410729
C9	C16	1.512189
C9	H32	1.089804
C9	H33	1.085976
C10	C12	1.388305
C10	H34	1.084518
C11	C13	1.391954
C11	H35	1.084456
C14	C15	1.520048
C14	C19	1.500921
C14	C16	1.342386
C15	C17	1.534410
C15	H36	1.092426
C15	H37	1.092346
C16	H38	1.088203
C17	C20	1.510547
C17	H40	1.094224
C17	H39	1.090052
C18	H43	1.091695
C18	H41	1.091405
C18	H42	1.089960
C19	H44	1.092671
C19	H45	1.092476
C19	H46	1.085841
C20	Ag56	2.328440
C20	C21	1.364018
C20	H47	1.089617
C21	Ag56	2.452465
C21	C22	1.506794
C21	C23	1.505307
C22	H52	1.092801
C22	H51	1.090339
C22	H50	1.088952
C23	H53	1.093052
C23	H54	1.090091
C23	H55	1.087829

Total SCF energy

	Value	Units
Total Energy	-1109.88041322	Eh
Nuclear Repulsion	2410.10849241	Eh
Electronic Energy	-3519.98890563	Eh
One Electron Energy	-6344.54381257	Eh
Two Electron Energy	2824.55490694	Eh
Potential Energy	-2129.67780741	Eh
Kinetic Energy	1019.79739420	Eh
Virial Ratio	2.08833423
DLPNO-CCSD(T) CCSD Energy	-1114.64841312	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84188087
T1 diagnostic	0.009559775

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-103.26013	104.47799	1.21786
y	-12.44235	11.78653	-0.65582
z	31.04859	-31.55914	-0.51055
μ [Debye]			3.74772

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1109.88041322	Eh
Final Single Point Energy	-1114.84188087
Nuclear Repulsion	2410.10849241	Eh
DLPNO-CCSD(T) CCSD Energy	-1114.64841312	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1114.84188087

Report data

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