exo_THC_Ag_Iso2_31

Title:	exo_THC_Ag_Iso2_31
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280789
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_31
O	-0.457004	1.112444	-2.606886
O	0.718416	-0.141015	1.825876
C	-2.061893	-0.270712	-1.491828
C	-1.125016	-0.389268	-0.290618
C	-1.856621	1.054980	-2.236823
C	-3.473955	-0.577419	-0.988853
C	-1.042249	-1.891120	0.067113
C	0.176511	0.316045	-0.447727
C	-3.547045	-1.921711	-0.234331
C	-2.377867	-2.230273	0.661716
C	0.456899	1.020417	-1.614273
C	-2.206805	2.289119	-1.412016
C	-2.594592	1.065378	-3.562859
C	1.090637	0.410781	0.595164
C	1.680252	1.658429	-1.783586
C	2.617535	1.661151	-0.763866
C	-2.501757	-2.762829	1.902961
C	2.300023	1.053088	0.453865
C	3.963364	2.311970	-0.944508
C	5.095272	1.295279	-1.139279
C	4.956011	0.463014	-2.409343
C	6.121284	-0.493217	-2.656045
C	6.247890	-1.599019	-1.614029
H	-1.771279	-1.042688	-2.211898
H	-1.652326	0.124633	0.540282
H	-4.190431	-0.606645	-1.809103
H	-3.797169	0.223421	-0.318027
H	-0.223622	-2.125151	0.745901
H	-0.875308	-2.459074	-0.849980
H	-3.546011	-2.733524	-0.971461
H	-4.486012	-2.005203	0.312076
H	-1.945553	3.185123	-1.973209
H	-1.669279	2.323319	-0.463627
H	-3.276146	2.323165	-1.204898
H	-2.328607	1.958450	-4.126325
H	-3.673146	1.069981	-3.408432
H	-2.326649	0.193843	-4.159909
H	1.873189	2.170961	-2.716688
H	-1.640821	-3.219770	2.388256
H	-3.475862	-2.987945	2.319133
H	2.999209	1.101918	1.282395
H	3.926026	2.983375	-1.804487
H	4.182226	2.930560	-0.071250
H	5.140334	0.641732	-0.263517
H	6.043509	1.838808	-1.165360
H	4.023883	-0.110967	-2.373231
H	4.862850	1.140488	-3.263966
H	7.053841	0.077035	-2.701210
H	5.996799	-0.945558	-3.642515
H	7.042736	-2.296912	-1.877345
H	6.480429	-1.203536	-0.624011
H	5.319122	-2.169687	-1.535684
H	1.450115	-0.032845	2.436739
Ag	-1.542544	-0.703413	2.645983

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	1.448854
O1	C11	1.352394
O2	C14	1.399171
O2	H53	0.959290
C3	C5	1.534475
C3	C6	1.530024
C3	C4	1.527972
C3	H24	1.094945
C4	C7	1.546086
C4	C8	1.488665
C4	H25	1.110200
C5	C12	1.525134
C5	C13	1.517590
C6	C9	1.543297
C6	H27	1.093535
C6	H26	1.089496
C7	C10	1.500817
C7	H29	1.091559
C7	H28	1.088887
C8	C11	1.391254
C8	C14	1.390044
C9	C10	1.505021
C9	H30	1.096541
C9	H31	1.089583
C10	C17	1.356338
C11	C15	1.390079
C12	H33	1.090663
C12	H34	1.089746
C12	H32	1.089042
C13	H37	1.089879
C13	H36	1.089563
C13	H35	1.088953
C14	C18	1.376640
C15	C16	1.385040
C15	H38	1.081939
C16	C19	1.505806
C16	C18	1.397649
C17	Ag54	2.390265
C17	H39	1.088815
C17	H40	1.082939
C18	H41	1.085222
C19	C20	1.533888
C19	H43	1.092307
C19	H42	1.091670
C20	C21	1.524835
C20	H44	1.093670
C20	H45	1.093278
C21	C22	1.527449
C21	H46	1.095272
C21	H47	1.094546
C22	C23	1.524672
C22	H48	1.094025
C22	H49	1.092352
C23	H52	1.092891
C23	H51	1.091154
C23	H50	1.090032

Total SCF energy

	Value	Units
Total Energy	-1108.70956961	Eh
Nuclear Repulsion	2413.54358773	Eh
Electronic Energy	-3522.25315735	Eh
One Electron Energy	-6350.78615837	Eh
Two Electron Energy	2828.53300103	Eh
Potential Energy	-2127.48888410	Eh
Kinetic Energy	1018.77931449	Eh
Virial Ratio	2.08827256
DLPNO-CCSD(T) CCSD Energy	-1113.43114209	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62357106
T1 diagnostic	0.009648684

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	126.22820	-128.32668	-2.09848
y	43.99594	-44.80784	-0.81189
z	-205.88388	208.40278	2.51890
μ [Debye]			8.58498

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70956961	Eh
Final Single Point Energy	-1113.62357106
Nuclear Repulsion	2413.54358773	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43114209	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.62357106

Report data

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