exo_THC_Ag_Iso2_15

Title:	exo_THC_Ag_Iso2_15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280795
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
exo_THC_Ag_Iso2_15
O	-0.114475	-0.934289	-2.716185
O	0.725195	-0.363265	1.928420
C	-2.071232	-0.860394	-1.339053
C	-1.191777	-0.785005	-0.091882
C	-1.374325	-0.235963	-2.555571
C	-3.441214	-0.299381	-0.952706
C	-1.725792	-1.844962	0.898273
C	0.271126	-0.826234	-0.362689
C	-4.023428	-0.990928	0.297919
C	-3.036055	-1.302643	1.389994
C	0.740737	-0.926383	-1.668440
C	-1.104149	1.258478	-2.414893
C	-2.130037	-0.528128	-3.838753
C	1.209871	-0.641416	0.645641
C	2.103663	-1.004594	-1.929609
C	3.022696	-0.907013	-0.898285
C	-3.289106	-1.112128	2.709010
C	2.564321	-0.692247	0.404493
C	4.503166	-0.948197	-1.173223
C	5.174384	0.426703	-1.072285
C	4.657052	1.441521	-2.083641
C	5.363236	2.789009	-1.993772
C	4.835833	3.802059	-3.000572
H	-2.186246	-1.918273	-1.596842
H	-1.393988	0.214782	0.346727
H	-4.158224	-0.404734	-1.766243
H	-3.347019	0.771954	-0.754491
H	-1.037655	-2.050381	1.716949
H	-1.876289	-2.782230	0.359363
H	-4.417200	-1.970213	0.000543
H	-4.869265	-0.427458	0.690756
H	-2.038863	1.818265	-2.392505
H	-0.527025	1.604116	-3.271326
H	-0.537115	1.497238	-1.514420
H	-1.548837	-0.188667	-4.694741
H	-3.088732	-0.010599	-3.853092
H	-2.304810	-1.598220	-3.948539
H	2.430146	-1.109758	-2.955737
H	-2.671353	-1.604025	3.458732
H	-4.237561	-0.709774	3.042569
H	3.274399	-0.558719	1.214091
H	4.978020	-1.634141	-0.468232
H	4.669469	-1.360188	-2.170263
H	6.250380	0.292544	-1.208670
H	5.044990	0.823053	-0.059710
H	4.775414	1.037072	-3.095053
H	3.581011	1.589401	-1.941961
H	6.436789	2.644912	-2.145875
H	5.252614	3.186311	-0.979873
H	4.965081	3.443910	-4.023712
H	3.770502	3.989955	-2.849326
H	5.355493	4.756586	-2.916946
H	1.473637	-0.294320	2.524553
Ag	-1.504760	0.468292	2.599337

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	C5	1.449372
O1	C11	1.352486
O2	C14	1.399214
O2	H53	0.959319
C3	C5	1.534767
C3	C6	1.529984
C3	C4	1.527927
C3	H24	1.094893
C4	C7	1.545667
C4	C8	1.488328
C4	H25	1.110334
C5	C12	1.525169
C5	C13	1.517569
C6	C9	1.543137
C6	H27	1.093582
C6	H26	1.089516
C7	C10	1.500896
C7	H29	1.091579
C7	H28	1.089018
C8	C11	1.391240
C8	C14	1.390011
C9	C10	1.504892
C9	H30	1.096580
C9	H31	1.089614
C10	C17	1.356515
C11	C15	1.389926
C12	H34	1.090590
C12	H32	1.089749
C12	H33	1.089043
C13	H37	1.089814
C13	H36	1.089559
C13	H35	1.088918
C14	C18	1.376688
C15	C16	1.384837
C15	H38	1.081938
C16	C19	1.506346
C16	C18	1.397663
C17	Ag54	2.386136
C17	H39	1.088882
C17	H40	1.082921
C18	H41	1.085122
C19	C20	1.533321
C19	H42	1.092254
C19	H43	1.091550
C20	C21	1.523263
C20	H45	1.095054
C20	H44	1.092871
C21	C22	1.523974
C21	H46	1.095693
C21	H47	1.095357
C22	C23	1.522521
C22	H49	1.094567
C22	H48	1.093808
C23	H51	1.092296
C23	H50	1.091692
C23	H52	1.090028

Total SCF energy

	Value	Units
Total Energy	-1108.71087261	Eh
Nuclear Repulsion	2414.13286289	Eh
Electronic Energy	-3522.84373550	Eh
One Electron Energy	-6351.90192992	Eh
Two Electron Energy	2829.05819442	Eh
Potential Energy	-2127.49144211	Eh
Kinetic Energy	1018.78056950	Eh
Virial Ratio	2.08827250
DLPNO-CCSD(T) CCSD Energy	-1113.43199824	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62434803
T1 diagnostic	0.009655938

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	120.08701	-122.16438	-2.07737
y	-23.42312	23.58964	0.16653
z	-204.11566	206.71837	2.60271
μ [Debye]			8.47502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71087261	Eh
Final Single Point Energy	-1113.62434803
Nuclear Repulsion	2414.13286289	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43199824	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62434803

Report data

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