Delta8_THC_Ag_Iso1_34

Title:	Delta8_THC_Ag_Iso1_34
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280904
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta8_THC_Ag_Iso1_34
O	-0.330027	-1.853430	-0.843538
O	-1.410095	2.705804	-1.362036
C	-2.622736	-1.327130	-0.352570
C	-2.428976	0.149691	-0.705730
C	-1.706679	-2.240583	-1.165763
C	-4.104479	-1.676000	-0.421208
C	-3.085537	0.988992	0.396386
C	-0.964981	0.460894	-0.901941
C	-4.483034	0.520874	0.717294
C	-0.008281	-0.563088	-0.870084
C	-1.876209	-2.124261	-2.674462
C	-1.790325	-3.687093	-0.717834
C	-4.932590	-0.663098	0.316666
C	-0.491685	1.742303	-1.187610
C	1.384549	-0.279328	-0.905689
C	-5.325344	1.483609	1.498610
C	1.822609	1.047366	-1.149624
C	0.875462	2.034139	-1.302196
C	3.293613	1.349938	-1.291872
C	4.139620	1.282893	-0.010104
C	3.911718	2.382999	1.030179
C	2.708030	2.222746	1.960544
C	2.635069	3.284551	3.051848
H	-2.308946	-1.453376	0.692345
H	-2.959733	0.364033	-1.639948
H	-4.278672	-2.661870	0.014461
H	-4.438340	-1.741306	-1.462467
H	-3.124444	2.036782	0.101514
H	-2.469608	0.952963	1.304919
H	-1.729285	-1.104546	-3.029917
H	-1.155746	-2.767940	-3.177662
H	-2.875061	-2.442727	-2.969061
H	-0.993349	-4.267846	-1.180621
H	-1.695263	-3.767258	0.365344
H	-2.742575	-4.123088	-1.015023
H	-5.956753	-0.942608	0.539247
H	2.055659	-1.114706	-1.078165
H	-6.306388	1.068901	1.723503
H	-5.465316	2.416053	0.946597
H	-4.842068	1.744210	2.443913
H	1.183157	3.050153	-1.522657
H	3.715877	0.644699	-2.011166
H	3.405732	2.341898	-1.732810
H	5.184455	1.328015	-0.320806
H	4.029776	0.293794	0.456582
H	-0.994335	3.535194	-1.604075
H	4.804159	2.450541	1.656342
H	3.829266	3.349514	0.524282
H	2.801471	1.236578	2.475952
H	1.775981	2.261765	1.380637
H	1.775867	3.133863	3.704359
H	3.534360	3.271455	3.667664
H	2.547072	4.276525	2.607893
Ag	1.520150	-0.131231	1.368015

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	1.465908
O1	C10	1.330116
O2	C14	1.342474
O2	H46	0.958815
C3	C4	1.530773
C3	C5	1.528018
C3	C6	1.523806
C3	H24	1.098294
C4	C7	1.533023
C4	C8	1.509512
C4	H25	1.095632
C5	C11	1.522644
C5	C12	1.516584
C6	C13	1.502064
C6	H27	1.095422
C6	H26	1.091829
C7	C9	1.508348
C7	H29	1.098225
C7	H28	1.089186
C8	C10	1.401724
C8	C14	1.395573
C9	C16	1.498933
C9	C13	1.328305
C10	C15	1.421887
C11	H30	1.089841
C11	H31	1.089312
C11	H32	1.088997
C12	H34	1.090293
C12	H33	1.089319
C12	H35	1.088666
C13	H36	1.084702
C14	C18	1.402636
C15	Ag54	2.282553
C15	C17	1.418280
C15	H37	1.085354
C16	H40	1.093191
C16	H39	1.092594
C16	H38	1.088580
C17	C19	1.508521
C17	C18	1.376258
C18	H41	1.084234
C19	C20	1.537255
C19	H42	1.092270
C19	H43	1.091321
C20	C21	1.531131
C20	H45	1.099172
C20	H44	1.090987
C21	C22	1.529747
C21	H48	1.094021
C21	H47	1.092288
C22	C23	1.524368
C22	H49	1.116649
C22	H50	1.098422
C23	H53	1.090345
C23	H52	1.090012
C23	H51	1.089360

Total SCF energy

	Value	Units
Total Energy	-1108.71588903	Eh
Nuclear Repulsion	2460.75732954	Eh
Electronic Energy	-3569.47321858	Eh
One Electron Energy	-6444.42985760	Eh
Two Electron Energy	2874.95663903	Eh
Potential Energy	-2127.46665145	Eh
Kinetic Energy	1018.75076241	Eh
Virial Ratio	2.08830926
DLPNO-CCSD(T) CCSD Energy	-1113.44160054	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63488482
T1 diagnostic	0.010047336

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-116.16259	118.03743	1.87484
y	29.22572	-28.49374	0.73198
z	-83.29814	83.86407	0.56593
μ [Debye]			5.31419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71588903	Eh
Final Single Point Energy	-1113.63488482
Nuclear Repulsion	2460.75732954	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44160054	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63488482

Report data

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