delta9_THC_16

Title:	delta9_THC_16
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280593
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta9_THC_16
O	-0.422927	1.655227	-1.008887
O	-0.255798	-1.187224	2.811331
C	-2.345952	0.272619	-0.714268
C	-1.858817	-0.254208	0.636977
C	-1.862783	1.700514	-0.967562
C	-3.845056	0.024901	-0.819866
C	-0.397627	0.090117	0.831474
C	-4.113870	-1.479349	-0.850397
C	-2.198347	-1.726917	0.719683
C	-3.214038	-2.275125	0.059955
C	0.230366	1.001822	-0.016849
C	-2.252388	2.197399	-2.350095
C	-2.294502	2.699026	0.101628
C	0.375681	-0.409748	1.884668
C	1.586279	1.303876	0.102147
C	-3.528249	-3.738816	0.159903
C	2.347603	0.734098	1.103136
C	1.722488	-0.115498	2.011862
C	3.826000	1.005593	1.210113
C	4.686535	-0.202614	0.813621
C	4.440502	-0.726140	-0.599298
C	4.798754	0.254964	-1.710320
C	4.563615	-0.325103	-3.098719
H	-1.855034	-0.331067	-1.487705
H	-2.423827	0.253724	1.430689
H	-4.265443	0.486915	-1.714112
H	-4.350258	0.475667	0.039341
H	-3.985507	-1.857643	-1.871615
H	-5.157991	-1.682961	-0.594542
H	-1.591956	-2.345905	1.366257
H	-1.708356	3.114984	-2.572916
H	-2.001771	1.457131	-3.110620
H	-3.319112	2.411222	-2.404710
H	-1.933335	3.694601	-0.155931
H	-3.382167	2.736409	0.174694
H	-1.894037	2.438697	1.080895
H	2.016281	2.005038	-0.601293
H	-2.816003	-4.258998	0.799092
H	-3.509583	-4.209208	-0.827148
H	-4.531243	-3.896673	0.565517
H	2.286425	-0.541671	2.836194
H	4.079371	1.865418	0.587644
H	4.070968	1.286664	2.237463
H	4.502580	-1.012233	1.525329
H	5.740699	0.069539	0.924791
H	0.376353	-1.445857	3.481686
H	5.021673	-1.643024	-0.737838
H	3.389504	-1.014728	-0.700271
H	5.846973	0.553680	-1.605650
H	4.209325	1.169078	-1.602812
H	3.513732	-0.592639	-3.234541
H	4.829228	0.386162	-3.881832
H	5.157072	-1.228719	-3.254211

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C5	1.441161
O1	C11	1.355680
O2	C14	1.364529
O2	H46	0.957017
C3	C4	1.529938
C3	C5	1.528560
C3	C6	1.523098
C3	H24	1.097106
C4	C7	1.513759
C4	C9	1.513603
C4	H25	1.098731
C5	C13	1.525311
C5	C12	1.519896
C6	C8	1.528385
C6	H27	1.093918
C6	H26	1.090806
C7	C14	1.398960
C7	C11	1.394716
C8	C10	1.507215
C8	H28	1.096572
C8	H29	1.094124
C9	C10	1.329436
C9	H30	1.081163
C10	C16	1.500370
C11	C15	1.394237
C12	H32	1.090506
C12	H31	1.089762
C12	H33	1.089313
C13	H35	1.090757
C13	H34	1.089930
C13	H36	1.089545
C14	C18	1.384431
C15	C17	1.380667
C15	H37	1.082293
C16	H39	1.093566
C16	H40	1.093361
C16	H38	1.089241
C17	C19	1.506921
C17	C18	1.392252
C18	H41	1.085897
C19	C20	1.535412
C19	H43	1.092913
C19	H42	1.091313
C20	C21	1.526745
C20	H45	1.094389
C20	H44	1.093550
C21	C22	1.524887
C21	H48	1.094566
C21	H47	1.094363
C22	C23	1.522964
C22	H49	1.094966
C22	H50	1.092973
C23	H53	1.092195
C23	H51	1.091915
C23	H52	1.090740

Total SCF energy

	Value	Units
Total Energy	-968.85418106	Eh
Nuclear Repulsion	2030.38673439	Eh
Electronic Energy	-2999.24091544	Eh
One Electron Energy	-5348.92842925	Eh
Two Electron Energy	2349.68751381	Eh
Potential Energy	-1933.17302176	Eh
Kinetic Energy	964.31884070	Eh
Virial Ratio	2.00470315
Dispersion correction	-0.027039003	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.59985	-5.81775	-0.21790
y	-2.10213	1.99936	-0.10277
z	-12.23473	12.53518	0.30045
μ [Debye]			0.97888

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85418106	Eh
Final Single Point Energy	-968.88346342
Nuclear Repulsion	2030.38673439	Eh
Zero point vibrational energy	0.47275461	Eh
Dispersion correction	-0.027039003	Eh


Total enthalpy	-968.38669995	Eh
Final Gibbs free energy	-968.45923606	Eh

Report data

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