delta9_THC_47

Title:	delta9_THC_47
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280587
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
delta9_THC_47
O	-0.592612	1.120987	-1.524818
O	0.155660	-2.163818	1.918562
C	-2.589578	0.433164	-0.418099
C	-1.822645	-0.443747	0.574712
C	-1.758436	1.639022	-0.858258
C	-3.967332	0.716116	0.167258
C	-0.379988	-0.603373	0.152532
C	-4.759860	-0.587938	0.300932
C	-2.597806	-1.738441	0.730310
C	-3.921982	-1.798510	0.623062
C	0.136825	0.166320	-0.889811
C	-2.465183	2.450112	-1.931757
C	-1.317570	2.540261	0.291248
C	0.513011	-1.461338	0.805838
C	1.441731	0.000748	-1.340109
C	-4.674604	-3.087888	0.763086
C	2.284006	-0.909828	-0.725908
C	1.813936	-1.631309	0.365307
C	3.713926	-1.067605	-1.177423
C	4.724650	-0.421531	-0.223206
C	4.566932	1.087751	-0.091518
C	5.589045	1.718439	0.846304
C	5.421341	3.226481	0.978553
H	-2.725239	-0.161942	-1.328894
H	-1.833654	0.075693	1.545461
H	-4.528530	1.414616	-0.454466
H	-3.854184	1.186731	1.147957
H	-5.286585	-0.796560	-0.637368
H	-5.545582	-0.479930	1.054367
H	-2.050832	-2.660305	0.897919
H	-3.306045	3.004938	-1.517097
H	-1.766023	3.163993	-2.366389
H	-2.829238	1.800101	-2.728024
H	-2.183286	2.939195	0.821516
H	-0.691962	2.006790	1.006436
H	-0.739689	3.377599	-0.099453
H	1.783777	0.615271	-2.162868
H	-5.396292	-3.029665	1.581900
H	-4.006013	-3.925658	0.956346
H	-5.243614	-3.305305	-0.144561
H	2.453400	-2.322648	0.899781
H	3.944429	-2.131317	-1.273054
H	3.827526	-0.630737	-2.172607
H	5.734902	-0.651958	-0.574953
H	4.631136	-0.881954	0.765335
H	-0.723086	-1.914087	2.203289
H	4.650303	1.548958	-1.082462
H	3.558418	1.318958	0.264587
H	6.598488	1.491175	0.489222
H	5.505117	1.252555	1.833043
H	6.160749	3.655795	1.655942
H	5.531380	3.720317	0.010668
H	4.431120	3.477927	1.364336

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	1.439378
O1	C11	1.358934
O2	C14	1.363573
O2	H46	0.956885
C3	C4	1.530632
C3	C5	1.529258
C3	C6	1.523454
C3	H24	1.096404
C4	C9	1.517010
C4	C7	1.511614
C4	H25	1.101042
C5	C13	1.525765
C5	C12	1.519789
C6	C8	1.531838
C6	H27	1.093641
C6	H26	1.090590
C7	C14	1.400129
C7	C11	1.394992
C8	C10	1.507081
C8	H28	1.096070
C8	H29	1.093933
C9	C10	1.329869
C9	H30	1.084945
C10	C16	1.499514
C11	C15	1.390310
C12	H33	1.090455
C12	H32	1.089659
C12	H31	1.089414
C13	H34	1.090778
C13	H36	1.089830
C13	H35	1.089711
C14	C18	1.383967
C15	C17	1.384131
C15	H37	1.082389
C16	H40	1.093099
C16	H38	1.093014
C16	H39	1.089138
C17	C19	1.507790
C17	C18	1.390054
C18	H41	1.082833
C19	C20	1.532809
C19	H43	1.092772
C19	H42	1.092593
C20	C21	1.523203
C20	H45	1.094508
C20	H44	1.094272
C21	C22	1.523809
C21	H47	1.096190
C21	H48	1.094243
C22	C23	1.523091
C22	H49	1.094592
C22	H50	1.094416
C23	H52	1.092146
C23	H53	1.092058
C23	H51	1.090821

Total SCF energy

	Value	Units
Total Energy	-968.85416056	Eh
Nuclear Repulsion	2018.66310079	Eh
Electronic Energy	-2987.51726135	Eh
One Electron Energy	-5324.98037463	Eh
Two Electron Energy	2337.46311328	Eh
Potential Energy	-1933.16363064	Eh
Kinetic Energy	964.30947008	Eh
Virial Ratio	2.00471290
Dispersion correction	-0.026472459	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.84597	-7.00479	-1.15882
y	12.39189	-11.97202	0.41986
z	2.23718	-2.01844	0.21874
μ [Debye]			3.18182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85416056	Eh
Nuclear Repulsion	2018.66310079	Eh
Zero point vibrational energy	0.47264086	Eh
Dispersion correction	-0.026472459	Eh

Report data

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