Delta9_THC_Ag_Iso1_4

Title:	Delta9_THC_Ag_Iso1_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280870
Program:	Orca 5.0.2 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2Ag
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

54
Delta9_THC_Ag_Iso1_4
O	-0.620274	1.302858	-1.227036
O	-1.273053	-2.622754	1.429972
C	-2.849798	1.122395	-0.363053
C	-2.487499	-0.113101	0.467446
C	-1.660154	2.063141	-0.537733
C	-4.113843	1.731383	0.232539
C	-1.139136	-0.659309	0.057348
C	-5.283147	0.750620	0.103355
C	-3.637410	-1.096745	0.343085
C	-4.899884	-0.702295	0.197735
C	-0.306233	0.085041	-0.779792
C	-1.073881	2.585360	0.767517
C	-1.965151	3.204051	-1.490168
C	-0.646196	-1.891287	0.500090
C	0.938906	-0.427698	-1.236736
C	-6.026168	-1.680816	0.064134
C	1.324205	-1.752710	-0.885035
C	0.545721	-2.444179	0.011319
C	2.556896	-2.380771	-1.490118
C	3.885133	-1.749777	-1.047697
C	4.178627	-1.917891	0.445426
C	5.215642	-0.945542	1.008721
C	4.710771	0.488877	1.147619
H	-3.086855	0.768878	-1.372930
H	-2.412762	0.202509	1.518364
H	-3.939733	1.969636	1.285279
H	-4.375089	2.666133	-0.263040
H	-6.047465	0.972191	0.852251
H	-5.778652	0.890962	-0.863088
H	-3.431553	-2.161709	0.319199
H	-0.751362	1.778624	1.428158
H	-1.813709	3.176265	1.306475
H	-0.220121	3.232091	0.560625
H	-2.415069	2.830964	-2.409823
H	-1.046434	3.730771	-1.745996
H	-2.646983	3.918045	-1.031582
H	1.376030	0.055699	-2.106416
H	-6.558051	-1.529658	-0.877829
H	-5.676123	-2.711151	0.099323
H	-6.755194	-1.539062	0.864919
H	0.821691	-3.433831	0.349718
H	2.480072	-2.315326	-2.577565
H	2.563708	-3.442820	-1.240753
H	4.695816	-2.199548	-1.623636
H	3.887863	-0.692530	-1.338900
H	-2.096225	-2.214409	1.708743
H	4.510889	-2.942579	0.621324
H	3.253962	-1.818237	1.031478
H	5.532139	-1.293588	1.992625
H	6.108799	-0.946233	0.379898
H	3.820100	0.522356	1.813043
H	4.526982	0.960953	0.169243
H	5.426196	1.146812	1.639604
Ag	2.273187	0.574406	0.285790

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	1.460999
O1	C11	1.334814
O2	C14	1.338908
O2	H46	0.960245
C3	C4	1.532136
C3	C5	1.526686
C3	C6	1.524272
C3	H24	1.095911
C4	C9	1.518327
C4	C7	1.511491
C4	H25	1.099829
C5	C12	1.523190
C5	C13	1.517179
C6	C8	1.531619
C6	H26	1.093316
C6	H27	1.089773
C7	C14	1.398850
C7	C11	1.395918
C8	C10	1.505576
C8	H29	1.095095
C8	H28	1.092758
C9	C10	1.330623
C9	H30	1.084941
C10	C16	1.497955
C11	C15	1.421995
C12	H31	1.091461
C12	H33	1.090858
C12	H32	1.089491
C13	H34	1.089672
C13	H35	1.089460
C13	H36	1.088569
C14	C18	1.401875
C15	Ag54	2.258894
C15	C17	1.424010
C15	H37	1.086781
C16	H38	1.092265
C16	H40	1.092167
C16	H39	1.088742
C17	C19	1.510004
C17	C18	1.373906
C18	H41	1.081704
C19	C20	1.535612
C19	H42	1.092120
C19	H43	1.090953
C20	C21	1.530953
C20	H45	1.096621
C20	H44	1.091424
C21	C22	1.529106
C21	H48	1.099269
C21	H47	1.091478
C22	C23	1.527005
C22	H50	1.092313
C22	H49	1.090584
C23	H51	1.112297
C23	H52	1.101750
C23	H53	1.089385

Total SCF energy

	Value	Units
Total Energy	-1115.66592878	Eh
Nuclear Repulsion	2472.79803276	Eh
Electronic Energy	-3588.46396155	Eh
One Electron Energy	-6470.08777078	Eh
Two Electron Energy	2881.62380924	Eh
Potential Energy	-2136.25081673	Eh
Kinetic Energy	1020.58488794	Eh
Virial Ratio	2.09316329
Dispersion correction	-0.031010724	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-154.67688	155.98066	1.30378
y	-40.81856	41.41222	0.59367
z	-17.95602	18.44643	0.49041
μ [Debye]			3.84877

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66592878	Eh
Final Single Point Energy	-1115.71246192
Nuclear Repulsion	2472.79803276	Eh
Zero point vibrational energy	0.47394047	Eh
Dispersion correction	-0.031010724	Eh


Total enthalpy	-1115.21301187	Eh
Final Gibbs free energy	-1115.2887509	Eh

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