Delta9_THC_Ag_Iso1_16

Title:	Delta9_THC_Ag_Iso1_16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280876
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	( Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_16
O	-0.599951	1.271598	-1.327505
O	-1.353107	-2.667611	1.283158
C	-2.853888	1.081308	-0.507813
C	-2.489462	-0.139288	0.352138
C	-1.668437	2.030049	-0.683194
C	-4.137297	1.735048	0.021270
C	-1.132580	-0.674621	-0.025549
C	-5.041078	0.756315	0.807914
C	-3.631021	-1.120445	0.191743
C	-4.871853	-0.680971	0.389040
C	-0.282841	0.067479	-0.846533
C	-1.107367	2.588607	0.619030
C	-1.979698	3.142068	-1.666275
C	-0.667486	-1.918600	0.413137
C	0.981182	-0.439589	-1.254892
C	-6.092232	-1.524796	0.214386
C	1.362180	-1.760673	-0.881925
C	0.549026	-2.461438	-0.024054
C	2.625081	-2.379523	-1.432333
C	3.927661	-1.735531	-0.935612
C	4.157720	-1.895694	0.569380
C	5.164205	-0.916437	1.173907
C	4.653260	0.519304	1.271078
H	-3.058237	0.689595	-1.508340
H	-2.451329	0.186413	1.402516
H	-3.898879	2.577511	0.672850
H	-4.695646	2.147678	-0.818300
H	-4.802252	0.828420	1.873753
H	-6.082880	1.062275	0.717339
H	-3.447923	-2.122993	-0.181188
H	-0.802216	1.798713	1.307784
H	-1.846417	3.202596	1.130885
H	-0.244747	3.221416	0.406166
H	-2.362524	2.732519	-2.600525
H	-1.080348	3.717087	-1.884640
H	-2.725441	3.818925	-1.251552
H	1.445957	0.040272	-2.112105
H	-5.842789	-2.547363	-0.064052
H	-6.675943	-1.551019	1.137237
H	-6.741174	-1.103391	-0.556345
H	0.812929	-3.454018	0.315304
H	2.594325	-2.317340	-2.522244
H	2.629905	-3.440799	-1.180050
H	4.766443	-2.179521	-1.474477
H	3.933490	-0.679419	-1.230711
H	-2.218173	-2.289082	1.470877
H	4.488121	-2.917613	0.763670
H	3.207554	-1.799418	1.113897
H	5.430000	-1.254194	2.176203
H	6.088680	-0.923381	0.592202
H	5.342651	1.181853	1.793063
H	3.729788	0.560308	1.891134
H	4.518045	0.980075	0.280098
Ag	2.246653	0.577695	0.313891

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	1.460153
O1	C11	1.334839
O2	C14	1.337172
O2	H46	0.962737
C3	C4	1.536937
C3	C6	1.534420
C3	C5	1.528451
C3	H24	1.093733
C4	C9	1.513787
C4	C7	1.506771
C4	H25	1.100377
C5	C12	1.523999
C5	C13	1.516548
C6	C8	1.547109
C6	H26	1.091395
C6	H27	1.089447
C7	C14	1.398657
C7	C11	1.395272
C8	C10	1.506613
C8	H28	1.094646
C8	H29	1.089572
C9	C10	1.331063
C9	H30	1.085221
C10	C16	1.493944
C11	C15	1.421840
C12	H31	1.091527
C12	H33	1.090812
C12	H32	1.088656
C13	H35	1.089569
C13	H34	1.089545
C13	H36	1.089157
C14	C18	1.402038
C15	Ag54	2.257734
C15	C17	1.424615
C15	H37	1.086783
C16	H39	1.092273
C16	H40	1.092124
C16	H38	1.088757
C17	C19	1.510246
C17	C18	1.374130
C18	H41	1.081676
C19	C20	1.535634
C19	H42	1.092117
C19	H43	1.090861
C20	C21	1.530876
C20	H45	1.096581
C20	H44	1.091356
C21	C22	1.528859
C21	H48	1.099356
C21	H47	1.091436
C22	C23	1.527043
C22	H50	1.092283
C22	H49	1.090561
C23	H52	1.113082
C23	H53	1.101197
C23	H51	1.089357

Total SCF energy

	Value	Units
Total Energy	-1115.66366421	Eh
Nuclear Repulsion	2476.55955314	Eh
Electronic Energy	-3592.22321735	Eh
One Electron Energy	-6477.61151596	Eh
Two Electron Energy	2885.38829861	Eh
Potential Energy	-2136.25593246	Eh
Kinetic Energy	1020.59226825	Eh
Virial Ratio	2.09315316
Dispersion correction	-0.031248223	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-152.99783	154.21444	1.21661
y	-40.50910	41.11128	0.60218
z	-18.42289	18.94678	0.52390
μ [Debye]			3.69849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66366421	Eh
Nuclear Repulsion	2476.55955314	Eh
Zero point vibrational energy	0.47389535	Eh
Dispersion correction	-0.031248223	Eh

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