Delta9_THC_Ag_Iso1_39

Title:	Delta9_THC_Ag_Iso1_39
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280843
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Single point
Method:	DLPNO-CCSD(T)

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_39
O	-0.620226	1.267221	-1.162547
O	-1.417235	-2.702494	1.393165
C	-2.887891	1.063650	-0.388139
C	-2.539384	-0.170288	0.459368
C	-1.699503	2.015432	-0.525298
C	-4.181772	1.707308	0.126701
C	-1.173461	-0.696839	0.104111
C	-5.104460	0.712487	0.870608
C	-3.674504	-1.151256	0.258223
C	-4.920713	-0.717570	0.433057
C	-0.313283	0.055411	-0.692230
C	-1.163251	2.552166	0.796610
C	-1.992310	3.144329	-1.494829
C	-0.711215	-1.944884	0.544839
C	0.959655	-0.445386	-1.084639
C	-6.134102	-1.562142	0.217154
C	1.341650	-1.762370	-0.712128
C	0.513534	-2.474726	0.131647
C	2.611546	-2.398719	-1.228545
C	3.754132	-2.442212	-0.195295
C	4.638085	-1.187399	-0.171916
C	5.213135	-0.839313	1.200037
C	4.183979	-0.237261	2.150902
H	-3.072366	0.687728	-1.398546
H	-2.524848	0.137960	1.515678
H	-3.956071	2.534085	0.802605
H	-4.720558	2.140209	-0.715480
H	-4.895837	0.766539	1.943899
H	-6.144249	1.017441	0.756489
H	-3.480023	-2.147803	-0.125101
H	-0.291919	3.181283	0.610498
H	-0.879208	1.750593	1.481046
H	-1.909249	3.163891	1.301203
H	-1.089430	3.723908	-1.684513
H	-2.747467	3.812943	-1.083639
H	-2.354998	2.750619	-2.443870
H	1.456330	0.057785	-1.908257
H	-6.766702	-1.130331	-0.561514
H	-5.874906	-2.579397	-0.072114
H	-6.738367	-1.605236	1.126082
H	0.775101	-3.470597	0.464687
H	2.947412	-1.884864	-2.131387
H	2.365034	-3.417942	-1.526827
H	3.323094	-2.632086	0.791945
H	4.388283	-3.303649	-0.405398
H	-2.291519	-2.332955	1.553328
H	4.082840	-0.313275	-0.552553
H	5.450269	-1.313248	-0.889305
H	5.633029	-1.737355	1.658527
H	6.040033	-0.137497	1.085436
H	3.868518	0.770588	1.786747
H	4.585571	-0.024658	3.141049
H	3.327050	-0.903567	2.310964
Ag	2.153129	0.444402	0.624726

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	1.459707
O1	C11	1.335626
O2	C14	1.338691
O2	H46	0.962592
C3	C4	1.536987
C3	C6	1.534107
C3	C5	1.528714
C3	H24	1.093742
C4	C9	1.513689
C4	C7	1.506389
C4	H25	1.100463
C5	C12	1.524169
C5	C13	1.516620
C6	C8	1.547391
C6	H26	1.091489
C6	H27	1.089478
C7	C14	1.401973
C7	C11	1.392819
C8	C10	1.506744
C8	H28	1.094714
C8	H29	1.089578
C9	C10	1.331047
C9	H30	1.085295
C10	C16	1.494065
C11	C15	1.423079
C12	H32	1.091628
C12	H31	1.090709
C12	H33	1.088731
C13	H36	1.089600
C13	H34	1.089534
C13	H35	1.089213
C14	C18	1.396950
C15	Ag54	2.266723
C15	C17	1.420961
C15	H37	1.085456
C16	H40	1.092311
C16	H38	1.092230
C16	H39	1.088883
C17	C19	1.511378
C17	C18	1.380284
C18	H41	1.082170
C19	C20	1.541103
C19	H42	1.091777
C19	H43	1.090209
C20	C21	1.535081
C20	H44	1.093841
C20	H45	1.090121
C21	C22	1.527777
C21	H47	1.103302
C21	H48	1.090930
C22	C23	1.525049
C22	H49	1.092247
C22	H50	1.090614
C23	H51	1.117087
C23	H53	1.097229
C23	H52	1.089434

Total SCF energy

	Value	Units
Total Energy	-1108.70358872	Eh
Nuclear Repulsion	2451.61861543	Eh
Electronic Energy	-3560.32220414	Eh
One Electron Energy	-6425.78790765	Eh
Two Electron Energy	2865.46570351	Eh
Potential Energy	-2127.41975620	Eh
Kinetic Energy	1018.71616748	Eh
Virial Ratio	2.08833414
DLPNO-CCSD(T) CCSD Energy	-1113.43690559	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63143594
T1 diagnostic	0.010159916

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-150.20474	151.55884	1.35410
y	-36.87196	37.49618	0.62422
z	-26.94409	27.61873	0.67464
μ [Debye]			4.15985

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.70358872	Eh
Nuclear Repulsion	2451.61861543	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.43690559	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63143594

Report data

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