delta9_THC_405

Title:	delta9_THC_405
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280588
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta9_THC_405
O	-0.592312	2.150032	-0.506228
O	0.010942	-1.741126	2.264931
C	-2.448495	0.643762	-0.534756
C	-1.816653	-0.259367	0.532502
C	-2.022328	2.103780	-0.354755
C	-3.956207	0.401591	-0.599101
C	-0.381172	0.123937	0.787864
C	-4.359099	-1.071064	-0.329075
C	-2.021713	-1.679836	0.053375
C	-3.219259	-2.056800	-0.383245
C	0.153581	1.291000	0.238063
C	-2.548816	2.978151	-1.480248
C	-2.387076	2.697387	1.003518
C	0.458206	-0.637290	1.604926
C	1.484942	1.635691	0.422457
C	-3.509201	-3.425874	-0.914435
C	2.316064	0.833418	1.191102
C	1.789871	-0.299362	1.795044
C	3.772706	1.189711	1.350819
C	4.584825	0.977296	0.068704
C	4.630560	-0.477527	-0.384479
C	5.464776	-0.713781	-1.641915
C	4.893991	-0.058490	-2.894994
H	-2.009995	0.336467	-1.489229
H	-2.387332	-0.119821	1.464348
H	-4.323933	0.701710	-1.580483
H	-4.465057	1.039550	0.126535
H	-5.141444	-1.375234	-1.026326
H	-4.812346	-1.141921	0.664882
H	-1.174007	-2.354993	-0.005404
H	-2.296429	2.547261	-2.449589
H	-3.631330	3.086274	-1.414489
H	-2.099279	3.968954	-1.418579
H	-3.466535	2.702710	1.154576
H	-1.928437	2.143903	1.822526
H	-2.031975	3.726374	1.055148
H	1.847556	2.548438	-0.033300
H	-3.847008	-3.373479	-1.952532
H	-4.311216	-3.902563	-0.344812
H	-2.630658	-4.068428	-0.870464
H	2.400485	-0.933277	2.424945
H	3.854934	2.236133	1.654647
H	4.204716	0.593170	2.158089
H	5.605326	1.337334	0.233633
H	4.160942	1.601905	-0.721885
H	-0.907067	-1.911072	2.048664
H	5.031861	-1.087305	0.431557
H	3.610774	-0.835761	-0.556341
H	5.546483	-1.790835	-1.809901
H	6.485613	-0.355572	-1.473665
H	5.478850	-0.319529	-3.778006
H	3.865115	-0.381536	-3.068890
H	4.887821	1.029649	-2.818541

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	1.438760
O1	C11	1.359508
O2	C14	1.361655
O2	H46	0.958329
C3	C4	1.534244
C3	C5	1.531558
C3	C6	1.528392
C3	H24	1.094409
C4	C9	1.513058
C4	C7	1.507560
C4	H25	1.101583
C5	C13	1.526537
C5	C12	1.519358
C6	C8	1.550467
C6	H27	1.092002
C6	H26	1.090140
C7	C14	1.397001
C7	C11	1.396524
C8	C10	1.507927
C8	H29	1.094716
C8	H28	1.091211
C9	C10	1.329231
C9	H30	1.085310
C10	C16	1.496861
C11	C15	1.387564
C12	H31	1.090407
C12	H32	1.089886
C12	H33	1.089760
C13	H34	1.089990
C13	H36	1.089760
C13	H35	1.089710
C14	C18	1.386965
C15	C17	1.387523
C15	H37	1.082733
C16	H39	1.093129
C16	H38	1.092934
C16	H40	1.089333
C17	C19	1.508065
C17	C18	1.387377
C18	H41	1.082346
C19	C20	1.532474
C19	H43	1.092785
C19	H42	1.092736
C20	C21	1.524459
C20	H44	1.094647
C20	H45	1.093089
C21	C22	1.527376
C21	H47	1.094891
C21	H48	1.094455
C22	C23	1.524929
C22	H50	1.094865
C22	H49	1.093133
C23	H52	1.092330
C23	H53	1.090839
C23	H51	1.090831

Total SCF energy

	Value	Units
Total Energy	-968.85216194	Eh
Nuclear Repulsion	2022.20281279	Eh
Electronic Energy	-2991.05497473	Eh
One Electron Energy	-5332.14490646	Eh
Two Electron Energy	2341.08993173	Eh
Potential Energy	-1933.06500655	Eh
Kinetic Energy	964.21284461	Eh
Virial Ratio	2.00481151
Dispersion correction	-0.026952694	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.55548	-5.82750	-1.27202
y	-0.30670	0.25420	-0.05250
z	-11.80291	11.49315	-0.30975
μ [Debye]			3.33038

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85216194	Eh
Final Single Point Energy	-968.8791148
Nuclear Repulsion	2022.20281279	Eh
Zero point vibrational energy	0.47251648	Eh
Dispersion correction	-0.026952694	Eh


Total enthalpy	-968.38322807	Eh
Final Gibbs free energy	-968.45466854	Eh

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