Delta9_THC_Ag_Iso1_8

Title:	Delta9_THC_Ag_Iso1_8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280862
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_8
O	-0.340272	1.517752	1.401761
O	-1.573112	-2.993099	0.798858
C	-2.558333	1.218153	0.539501
C	-2.476745	-0.304381	0.665435
C	-1.734659	1.922417	1.614234
C	-4.025545	1.615932	0.440026
C	-1.038967	-0.722358	0.874064
C	-4.617388	1.062855	-0.855980
C	-3.147217	-0.921266	-0.543935
C	-4.114769	-0.309705	-1.221536
C	-0.061207	0.240743	1.155793
C	-2.113187	1.558158	3.042076
C	-1.701893	3.427488	1.426278
C	-0.622103	-2.053159	0.907637
C	1.317250	-0.101913	1.238477
C	-4.775834	-0.946237	-2.406949
C	1.701979	-1.469606	1.223146
C	0.723542	-2.421657	1.063668
C	3.146833	-1.859267	1.420686
C	4.078452	-1.438981	0.274816
C	3.759505	-2.119924	-1.058414
C	4.347650	-1.426729	-2.288085
C	3.657647	-0.114574	-2.653207
H	-2.081458	1.488547	-0.412227
H	-3.038646	-0.614738	1.555465
H	-4.569529	1.216132	1.299810
H	-4.147412	2.698837	0.462176
H	-5.707983	1.038433	-0.790845
H	-4.392607	1.739969	-1.687747
H	-2.846200	-1.917453	-0.837987
H	-1.485018	2.102598	3.745988
H	-1.999573	0.492444	3.238986
H	-3.151337	1.828680	3.234196
H	-2.656522	3.869852	1.705232
H	-1.487662	3.688670	0.389545
H	-0.931119	3.862988	2.060963
H	1.980767	0.640710	1.671493
H	-4.694156	-0.304839	-3.287890
H	-4.336623	-1.913926	-2.644265
H	-5.842510	-1.091548	-2.221822
H	0.984956	-3.473737	1.072363
H	3.203951	-2.940945	1.552834
H	3.505729	-1.411361	2.349740
H	4.048182	-0.347236	0.180665
H	5.107485	-1.668878	0.556510
H	-1.196828	-3.871564	0.877016
H	2.671678	-2.205798	-1.193040
H	4.119607	-3.149691	-1.018706
H	5.411713	-1.234519	-2.133175
H	4.279032	-2.100139	-3.143194
H	2.577873	-0.288437	-2.858454
H	4.029762	0.317051	-3.581652
H	3.823152	0.667054	-1.895633
Ag	1.748660	0.305690	-0.944273

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	1.467383
O1	C11	1.330086
O2	C14	1.341543
O2	H46	0.958853
C3	C4	1.529910
C3	C5	1.526263
C3	C6	1.523429
C3	H24	1.098321
C4	C9	1.514152
C4	C7	1.511766
C4	H25	1.097364
C5	C12	1.521414
C5	C13	1.517116
C6	C8	1.528334
C6	H26	1.093155
C6	H27	1.089966
C7	C11	1.401053
C7	C14	1.394967
C8	C10	1.506711
C8	H29	1.095831
C8	H28	1.092811
C9	C10	1.330153
C9	H30	1.081419
C10	C16	1.499128
C11	C15	1.422812
C12	H33	1.089884
C12	H32	1.089692
C12	H31	1.089267
C13	H35	1.090379
C13	H36	1.089302
C13	H34	1.088493
C14	C18	1.403886
C15	Ag54	2.262002
C15	C17	1.420857
C15	H37	1.085931
C16	H38	1.092758
C16	H40	1.092330
C16	H39	1.088874
C17	C19	1.509457
C17	C18	1.374472
C18	H41	1.084106
C19	C20	1.535439
C19	H43	1.092047
C19	H42	1.091216
C20	C21	1.530658
C20	H44	1.096215
C20	H45	1.091381
C21	C22	1.529224
C21	H47	1.099484
C21	H48	1.091637
C22	C23	1.526817
C22	H49	1.092324
C22	H50	1.090597
C23	H51	1.112774
C23	H53	1.101023
C23	H52	1.089394

Total SCF energy

	Value	Units
Total Energy	-1115.66458812	Eh
Nuclear Repulsion	2460.84943911	Eh
Electronic Energy	-3576.51402724	Eh
One Electron Energy	-6447.14802055	Eh
Two Electron Energy	2870.63399331	Eh
Potential Energy	-2136.28032689	Eh
Kinetic Energy	1020.61573876	Eh
Virial Ratio	2.09312893
Dispersion correction	-0.030671993	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-121.26377	122.99364	1.72987
y	-27.84486	27.32573	-0.51913
z	59.73747	-60.34344	-0.60598
μ [Debye]			4.84221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1115.66458812	Eh
Final Single Point Energy	-1115.71350262
Nuclear Repulsion	2460.84943911	Eh
Zero point vibrational energy	0.47386374	Eh
Dispersion correction	-0.030671993	Eh


Total enthalpy	-1115.21404688	Eh
Final Gibbs free energy	-1115.28999019	Eh

Report data

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