Delta8_THC_Ag_Iso1_38

Title:	Delta8_THC_Ag_Iso1_38
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280903
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_38
O	-0.318700	-1.716926	-0.864546
O	-1.521651	2.873471	-1.377443
C	-2.624167	-1.304739	-0.347413
C	-2.499775	0.187643	-0.672309
C	-1.674647	-2.159804	-1.185520
C	-4.089949	-1.716101	-0.403694
C	-3.161969	0.955492	0.482372
C	-1.055679	0.567801	-0.905680
C	-4.544459	0.435149	0.794460
C	-0.056072	-0.410129	-0.896419
C	-1.867435	-2.025800	-2.690384
C	-1.692166	-3.616364	-0.762695
C	-4.951733	-0.752510	0.360805
C	-0.645675	1.875321	-1.194376
C	1.321403	-0.065470	-0.961928
C	-5.413493	1.345374	1.608660
C	1.694479	1.282100	-1.213823
C	0.700116	2.228988	-1.329797
C	3.138462	1.682517	-1.400463
C	3.762712	2.333108	-0.150297
C	4.377033	1.340085	0.844574
C	4.324639	1.792838	2.302740
C	2.935056	1.675962	2.920015
H	-2.290579	-1.433361	0.690369
H	-3.077853	0.383734	-1.585778
H	-4.214949	-2.714507	0.019783
H	-4.435449	-1.782026	-1.441046
H	-3.242358	2.027032	0.281545
H	-2.527042	0.885382	1.373994
H	-1.771039	-0.995049	-3.031236
H	-1.122852	-2.625941	-3.211754
H	-2.853062	-2.386936	-2.980613
H	-2.627733	-4.088801	-1.057364
H	-0.875960	-4.152695	-1.244949
H	-1.579290	-3.711365	0.317510
H	-5.963920	-1.074606	0.580109
H	2.022279	-0.869242	-1.161504
H	-4.934331	1.592366	2.559562
H	-6.378432	0.890741	1.824870
H	-5.589743	2.289799	1.087866
H	0.933371	3.259962	-1.561281
H	3.732078	0.818074	-1.704635
H	3.178215	2.392196	-2.226814
H	3.000317	2.949241	0.335408
H	4.541554	3.028439	-0.464149
H	-2.424447	2.551054	-1.369034
H	3.887785	0.354581	0.763898
H	5.410651	1.143227	0.556214
H	4.655198	2.831398	2.374429
H	5.025373	1.205985	2.897643
H	2.650855	0.601473	3.023772
H	2.886774	2.042097	3.944977
H	2.183746	2.248343	2.361403
Ag	1.565691	0.128680	1.284490

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	1.462107
O1	C10	1.333307
O2	C14	1.340579
O2	H46	0.958678
C3	C4	1.532395
C3	C5	1.528119
C3	C6	1.523451
C3	H24	1.097641
C4	C7	1.536679
C4	C8	1.511422
C4	H25	1.098659
C5	C11	1.523069
C5	C12	1.516791
C6	C13	1.501878
C6	H27	1.095361
C6	H26	1.091683
C7	C9	1.509780
C7	H29	1.096831
C7	H28	1.093157
C8	C14	1.400378
C8	C10	1.398444
C9	C16	1.498883
C9	C13	1.328331
C10	C15	1.421449
C11	H30	1.089917
C11	H31	1.089220
C11	H32	1.089088
C12	H35	1.090233
C12	H34	1.089225
C12	H33	1.088720
C13	H36	1.084603
C14	C18	1.398060
C15	Ag54	2.267987
C15	C17	1.420768
C15	H37	1.084946
C16	H38	1.093076
C16	H40	1.092808
C16	H39	1.088368
C17	C19	1.510051
C17	C18	1.377971
C18	H41	1.082081
C19	C20	1.541386
C19	H42	1.091862
C19	H43	1.089991
C20	C21	1.534032
C20	H44	1.093972
C20	H45	1.090222
C21	C22	1.527736
C21	H47	1.103218
C21	H48	1.090995
C22	C23	1.525001
C22	H49	1.092252
C22	H50	1.090566
C23	H51	1.116272
C23	H53	1.097330
C23	H52	1.089465

Total SCF energy

	Value	Units
Total Energy	-1108.71183853	Eh
Nuclear Repulsion	2456.67671133	Eh
Electronic Energy	-3565.38854986	Eh
One Electron Energy	-6435.69230189	Eh
Two Electron Energy	2870.30375204	Eh
Potential Energy	-2127.43556859	Eh
Kinetic Energy	1018.72373005	Eh
Virial Ratio	2.08833416
DLPNO-CCSD(T) CCSD Energy	-1113.44301008	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63717756
T1 diagnostic	0.010144209

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-115.82246	117.04545	1.22299
y	8.37292	-8.30319	0.06973
z	-78.67967	79.60717	0.92750
μ [Debye]			3.90546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71183853	Eh
Final Single Point Energy	-1113.63717756
Nuclear Repulsion	2456.67671133	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44301008	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63717756

Report data

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