exo_THC_Ag_Iso2_19

Title:	exo_THC_Ag_Iso2_19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280793
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_19
O	-0.599142	0.778103	-2.650656
O	0.558601	-0.280920	1.836860
C	-2.337348	-0.269461	-1.380570
C	-1.379159	-0.428446	-0.201188
C	-1.976984	0.952437	-2.236355
C	-3.756719	-0.331665	-0.812957
C	-1.491555	-1.894908	0.273880
C	0.000899	0.070166	-0.450921
C	-3.986277	-1.590301	0.049965
C	-2.836376	-1.995501	0.932167
C	0.331871	0.634769	-1.679872
C	-2.115132	2.283177	-1.504319
C	-2.758690	0.969050	-3.537061
C	0.956608	0.117411	0.555899
C	1.622915	1.080297	-1.932601
C	2.588435	1.034177	-0.938945
C	-2.983540	-2.413282	2.214337
C	2.237260	0.573250	0.331530
C	4.000156	1.468079	-1.222359
C	4.880519	0.302502	-1.682226
C	6.308805	0.730108	-1.993089
C	7.194397	-0.423109	-2.450105
C	8.618185	0.013735	-2.767145
H	-2.187540	-1.127833	-2.043577
H	-1.795469	0.215818	0.601504
H	-4.503288	-0.320687	-1.606420
H	-3.937098	0.555916	-0.200231
H	-0.686548	-2.189345	0.945415
H	-1.441877	-2.549553	-0.598213
H	-4.129548	-2.447548	-0.618740
H	-4.904426	-1.497667	0.629294
H	-3.159508	2.486723	-1.268957
H	-1.753036	3.087209	-2.143372
H	-1.540565	2.311644	-0.577774
H	-2.643192	0.024765	-4.068778
H	-2.390331	1.768029	-4.178704
H	-3.818399	1.143263	-3.353175
H	1.848994	1.491043	-2.907926
H	-2.176775	-2.953318	2.707356
H	-3.962640	-2.468298	2.673823
H	2.967187	0.589084	1.134177
H	3.993753	2.242279	-1.992479
H	4.434027	1.920141	-0.326969
H	4.431051	-0.156529	-2.568115
H	4.886612	-0.472356	-0.908657
H	6.294608	1.504635	-2.767246
H	6.750792	1.197548	-1.106470
H	6.748352	-0.891063	-3.332894
H	7.210652	-1.194526	-1.673976
H	9.230864	-0.827831	-3.090551
H	8.632861	0.759599	-3.564168
H	9.098521	0.456903	-1.892558
H	1.320231	-0.229856	2.417896
Ag	-1.720641	-0.465419	2.767853

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	1.449305
O1	C11	1.352683
O2	C14	1.399263
O2	H53	0.959318
C3	C5	1.534687
C3	C6	1.529924
C3	C4	1.527856
C3	H24	1.094908
C4	C7	1.545585
C4	C8	1.488469
C4	H25	1.110272
C5	C12	1.525067
C5	C13	1.517622
C6	C9	1.543210
C6	H27	1.093513
C6	H26	1.089527
C7	C10	1.500668
C7	H29	1.091592
C7	H28	1.088893
C8	C11	1.392350
C8	C14	1.388992
C9	C10	1.504905
C9	H30	1.096615
C9	H31	1.089587
C10	C17	1.356524
C11	C15	1.388943
C12	H34	1.090607
C12	H32	1.089747
C12	H33	1.089022
C13	H35	1.089833
C13	H37	1.089563
C13	H36	1.088927
C14	C18	1.377752
C15	C16	1.386257
C15	H38	1.082166
C16	C19	1.503845
C16	C18	1.396383
C17	Ag54	2.386517
C17	H39	1.088842
C17	H40	1.082955
C18	H41	1.085028
C19	C20	1.531367
C19	H43	1.092853
C19	H42	1.092022
C20	C21	1.522985
C20	H45	1.094921
C20	H44	1.094317
C21	C22	1.524154
C21	H47	1.095420
C21	H46	1.095177
C22	C23	1.522668
C22	H49	1.094406
C22	H48	1.094191
C23	H52	1.091798
C23	H51	1.091684
C23	H50	1.090046

Total SCF energy

	Value	Units
Total Energy	-1108.71305518	Eh
Nuclear Repulsion	2361.90585627	Eh
Electronic Energy	-3470.61891145	Eh
One Electron Energy	-6247.67934376	Eh
Two Electron Energy	2777.06043231	Eh
Potential Energy	-2127.48971971	Eh
Kinetic Energy	1018.77666453	Eh
Virial Ratio	2.08827881
DLPNO-CCSD(T) CCSD Energy	-1113.43189336	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62409667
T1 diagnostic	0.009663083

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	144.61307	-147.03984	-2.42677
y	30.35759	-30.98271	-0.62512
z	-215.58211	218.28368	2.70157
μ [Debye]			9.36627

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71305518	Eh
Final Single Point Energy	-1113.62409667
Nuclear Repulsion	2361.90585627	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43189336	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62409667

Report data

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