Delta8_THC_Ag_Iso1_11

Title:	Delta8_THC_Ag_Iso1_11
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280911
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_11
O	-0.526339	-1.419580	1.151830
O	-1.385605	2.841129	-0.842673
C	-2.822314	-1.148592	0.520895
C	-2.557149	0.232992	-0.091462
C	-1.610265	-2.072702	0.426937
C	-4.115205	-1.717629	-0.049677
C	-3.655249	1.167295	0.444469
C	-1.148241	0.699400	0.213886
C	-5.037482	0.584813	0.271982
C	-0.241814	-0.151444	0.850075
C	-1.130658	-2.338333	-0.995272
C	-1.821344	-3.373771	1.177814
C	-5.222000	-0.705002	0.015379
C	-0.679143	1.980674	-0.099288
C	1.051055	0.289558	1.243424
C	-6.170223	1.557413	0.403663
C	1.421776	1.648524	1.040046
C	0.566158	2.457602	0.332449
C	2.721145	2.183675	1.592491
C	3.985216	1.618282	0.928522
C	4.124790	1.994034	-0.548913
C	5.082970	1.110314	-1.348396
C	4.551677	-0.295268	-1.620863
H	-2.979901	-0.992991	1.594468
H	-2.682536	0.152464	-1.180194
H	-4.414741	-2.602890	0.514580
H	-3.973769	-2.050578	-1.084057
H	-3.654678	2.147671	-0.039489
H	-3.465580	1.379592	1.502331
H	-0.228296	-2.951619	-0.971517
H	-1.884079	-2.887680	-1.557466
H	-0.918859	-1.417476	-1.541292
H	-2.545713	-4.002242	0.662456
H	-0.882578	-3.922767	1.244187
H	-2.180423	-3.183234	2.188803
H	-6.230589	-1.075299	-0.132186
H	1.566468	-0.314280	1.985571
H	-6.107931	2.339309	-0.357335
H	-6.140394	2.057028	1.375181
H	-7.135411	1.063895	0.306851
H	0.821289	3.483771	0.104416
H	2.719308	3.270136	1.493608
H	2.757306	1.966708	2.662219
H	4.000456	0.530608	1.067546
H	4.858677	1.980749	1.473338
H	-2.221729	2.460257	-1.116517
H	3.142956	1.978253	-1.042974
H	4.452560	3.033042	-0.614153
H	6.040220	1.030773	-0.828351
H	5.292496	1.588592	-2.305902
H	5.200411	-0.875486	-2.276032
H	4.473253	-0.896262	-0.701616
H	3.591390	-0.244875	-2.181393
Ag	2.207606	-0.492097	-0.534889

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	1.458401
O1	C10	1.334234
O2	C14	1.338691
O2	H46	0.958727
C3	C4	1.534297
C3	C5	1.527046
C3	C6	1.523457
C3	H24	1.096177
C4	C7	1.538170
C4	C8	1.515188
C4	H25	1.098883
C5	C11	1.524225
C5	C12	1.516955
C6	C13	1.501546
C6	H27	1.095811
C6	H26	1.091694
C7	C9	1.509836
C7	H29	1.095498
C7	H28	1.093322
C8	C14	1.399926
C8	C10	1.396525
C9	C16	1.498797
C9	C13	1.327974
C10	C15	1.421519
C11	H32	1.091318
C11	H30	1.091303
C11	H31	1.088801
C12	H35	1.089652
C12	H34	1.089534
C12	H33	1.088706
C13	H36	1.084503
C14	C18	1.401653
C15	Ag54	2.260750
C15	C17	1.423231
C15	H37	1.086763
C16	H38	1.092868
C16	H39	1.092864
C16	H40	1.088357
C17	C19	1.509948
C17	C18	1.373821
C18	H41	1.081718
C19	C20	1.535708
C19	H43	1.092108
C19	H42	1.090953
C20	C21	1.530844
C20	H44	1.096629
C20	H45	1.091394
C21	C22	1.529131
C21	H47	1.099247
C21	H48	1.091433
C22	C23	1.527145
C22	H49	1.092292
C22	H50	1.090628
C23	H53	1.113052
C23	H52	1.101072
C23	H51	1.089383

Total SCF energy

	Value	Units
Total Energy	-1108.71268126	Eh
Nuclear Repulsion	2453.27028302	Eh
Electronic Energy	-3561.98296429	Eh
One Electron Energy	-6428.88501204	Eh
Two Electron Energy	2866.90204775	Eh
Potential Energy	-2127.43490629	Eh
Kinetic Energy	1018.72222503	Eh
Virial Ratio	2.08833660
DLPNO-CCSD(T) CCSD Energy	-1113.44487949	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63891999
T1 diagnostic	0.010185546

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-149.63055	151.37134	1.74079
y	39.02440	-39.51144	-0.48704
z	35.85816	-36.63642	-0.77827
μ [Debye]			5.00241

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1108.71268126	Eh
Nuclear Repulsion	2453.27028302	Eh
DLPNO-CCSD(T) CCSD Energy	-1113.44487949	Eh
DLPNO-CCSD(T) CCSD(T) Energy	-1113.63891999

Report data

Creative Commons License

This HTML file

Creative Commons License