CBC_Ag_Iso1_15

Title:	CBC_Ag_Iso1_15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280738
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_15
O	2.147408	-0.442317	-1.262176
O	1.019053	-4.001650	1.595930
C	3.311361	-0.086772	-0.463020
C	2.874514	0.946507	0.590147
C	3.841220	-1.309467	0.240494
C	1.238074	-1.265170	-0.722149
C	4.313196	0.470793	-1.456092
C	2.153445	2.183525	0.027674
C	1.611196	-2.208697	0.233656
C	-1.033697	-2.151159	-0.784966
C	3.020169	-2.287220	0.603596
C	-2.414474	-2.157998	-1.384860
C	-0.082964	-1.198176	-1.219971
C	-3.329801	-1.059985	-0.831311
C	0.634841	-3.101142	0.680508
C	-0.670075	-3.067785	0.180026
C	-3.646321	-1.219281	0.651251
C	0.843200	2.476542	0.717404
C	-4.464728	-0.074837	1.241773
C	-0.215765	3.166323	0.204499
C	-3.717895	1.251987	1.255942
C	-1.271685	3.732885	1.113946
C	-0.267312	3.663220	-1.214593
H	2.232320	0.430384	1.309516
H	3.763936	1.235240	1.151514
H	4.899511	-1.341994	0.465282
H	4.581409	-0.290402	-2.186801
H	3.906298	1.328747	-1.989703
H	5.217029	0.785186	-0.934664
H	2.002587	2.074213	-1.046118
H	2.783812	3.068442	0.149964
H	3.369752	-3.159672	1.137036
H	-2.328396	-2.042055	-2.467008
H	-2.875402	-3.131205	-1.207924
H	-0.247421	-0.648038	-2.143646
H	-4.260692	-1.056066	-1.402986
H	-2.863590	-0.084549	-1.028197
H	-1.392961	-3.794548	0.532574
H	-4.182694	-2.161319	0.792632
H	-2.715744	-1.316455	1.224345
H	0.841488	2.322118	1.795482
H	-4.746769	-0.335939	2.263173
H	-5.399296	0.036950	0.686004
H	-2.745499	1.141259	1.753541
H	-3.550483	1.636341	0.246788
H	-4.267063	2.019271	1.801382
H	0.305937	-4.608487	1.802032
H	-1.242302	3.296666	2.110992
H	-1.096270	4.807202	1.212255
H	-2.273323	3.615856	0.702628
H	-1.281136	3.611281	-1.612229
H	0.019716	4.717935	-1.227394
H	0.402699	3.132403	-1.887393
Ag	-0.548946	0.716930	0.009581

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	1.455970
O1	C6	1.340002
O2	C15	1.340347
O2	H47	0.958782
C3	C4	1.538721
C3	C7	1.516820
C3	C5	1.506873
C4	C8	1.538353
C4	H24	1.093749
C4	H25	1.090675
C5	C11	1.327392
C5	H26	1.082390
C6	C13	1.413314
C6	C9	1.393925
C7	H29	1.089791
C7	H28	1.089216
C7	H27	1.088711
C8	C18	1.509413
C8	H31	1.093341
C8	H30	1.089833
C9	C11	1.458844
C9	C15	1.396211
C10	C12	1.505478
C10	C13	1.414673
C10	C16	1.379722
C11	H32	1.080712
C12	C14	1.532929
C12	H33	1.091740
C12	H34	1.091280
C13	Ag54	2.323052
C13	H35	1.087600
C14	C17	1.524320
C14	H37	1.098905
C14	H36	1.092422
C15	C16	1.397999
C16	H38	1.083992
C17	C19	1.525863
C17	H40	1.097202
C17	H39	1.093216
C18	Ag54	2.352726
C18	C20	1.363919
C18	H41	1.089083
C19	C21	1.522637
C19	H43	1.093066
C19	H42	1.091320
C20	C23	1.504455
C20	C22	1.504345
C21	H44	1.097916
C21	H45	1.092770
C21	H46	1.089869
C22	H49	1.092974
C22	H50	1.089108
C22	H48	1.088692
C23	H52	1.093148
C23	H51	1.090253
C23	H53	1.087815

Total SCF energy

	Value	Units
Total Energy	-1108.70792380	Eh
Nuclear Repulsion	2496.24903512	Eh
Electronic Energy	-3604.95695892	Eh
One Electron Energy	-6514.43437674	Eh
Two Electron Energy	2909.47741781	Eh
Potential Energy	-2127.34972211	Eh
Kinetic Energy	1018.64179831	Eh
Virial Ratio	2.08841786
DLPNO-CCSD(T) CCSD Energy	-1113.44019811	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63483801
T1 diagnostic	0.010056053

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	24.88399	-25.57707	-0.69308
y	-34.58872	35.41666	0.82793
z	1.64191	-1.31317	0.32874
μ [Debye]			2.86886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.7079238	Eh
Final Single Point Energy	-1113.63483801
Nuclear Repulsion	2496.24903512	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44019811	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63483801

Report data

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