delta9_THC_1

Title:	delta9_THC_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280592
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_1
O	-0.778441	1.958692	-0.770165
O	-0.004186	-1.407513	2.512459
C	-2.524486	0.344464	-0.570886
C	-1.871334	-0.331093	0.636392
C	-2.206502	1.838752	-0.617365
C	-3.995319	-0.049273	-0.609293
C	-0.440277	0.139232	0.784098
C	-4.116682	-1.551106	-0.868106
C	-2.051655	-1.826993	0.493715
C	-3.061849	-2.374622	-0.174696
C	0.021981	1.235734	0.051587
C	-2.764308	2.501509	-1.866229
C	-2.636190	2.602443	0.631162
C	0.462943	-0.428485	1.684620
C	1.345022	1.660830	0.122350
C	-3.213182	-3.861536	-0.305772
C	2.242162	1.028168	0.964031
C	1.783352	-0.011286	1.763504
C	3.688336	1.452379	0.996617
C	4.464377	1.026269	-0.254406
C	4.536351	-0.482919	-0.447629
C	5.306025	-0.891489	-1.697578
C	5.371245	-2.401342	-1.886802
H	-2.046593	-0.071818	-1.466422
H	-2.413333	-0.023278	1.541142
H	-4.536171	0.497065	-1.383199
H	-4.465047	0.202578	0.345959
H	-4.048922	-1.747743	-1.944766
H	-5.107017	-1.907824	-0.569501
H	-1.329380	-2.468303	0.979541
H	-2.333015	3.496613	-1.972835
H	-2.513013	1.922045	-2.755207
H	-3.847235	2.603507	-1.806718
H	-2.399786	3.660241	0.516422
H	-3.711214	2.505889	0.788640
H	-2.125428	2.238206	1.522014
H	1.643295	2.506219	-0.484855
H	-3.220476	-4.160337	-1.357742
H	-4.160118	-4.198464	0.124537
H	-2.403464	-4.392207	0.193395
H	2.457705	-0.499466	2.460128
H	3.742553	2.538926	1.096570
H	4.170886	1.031467	1.882592
H	5.477764	1.434950	-0.195939
H	3.999242	1.480724	-1.134576
H	0.706929	-1.694992	3.084756
H	5.004158	-0.939591	0.432558
H	3.522789	-0.892231	-0.498632
H	6.320330	-0.482721	-1.649955
H	4.835254	-0.432735	-2.572505
H	4.369961	-2.829039	-1.969890
H	5.923248	-2.670239	-2.788332
H	5.864740	-2.882517	-1.039548

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	1.441212
O1	C11	1.355957
O2	C14	1.364560
O2	H46	0.957002
C3	C4	1.529871
C3	C5	1.528454
C3	C6	1.523107
C3	H24	1.097113
C4	C7	1.513587
C4	C9	1.513469
C4	H25	1.098674
C5	C13	1.525344
C5	C12	1.519887
C6	C8	1.528795
C6	H27	1.093883
C6	H26	1.090842
C7	C11	1.397344
C7	C14	1.396083
C8	C10	1.507206
C8	H28	1.096565
C8	H29	1.094155
C9	C10	1.329347
C9	H30	1.081197
C10	C16	1.500332
C11	C15	1.391457
C12	H32	1.090509
C12	H31	1.089775
C12	H33	1.089347
C13	H35	1.090779
C13	H34	1.089949
C13	H36	1.089570
C14	C18	1.386996
C15	C17	1.383311
C15	H37	1.082750
C16	H38	1.093607
C16	H39	1.093332
C16	H40	1.089230
C17	C19	1.507460
C17	C18	1.389291
C18	H41	1.085521
C19	C20	1.532602
C19	H43	1.093148
C19	H42	1.092481
C20	C21	1.523208
C20	H45	1.094340
C20	H44	1.094254
C21	C22	1.523713
C21	H47	1.096413
C21	H48	1.094279
C22	C23	1.523061
C22	H49	1.094611
C22	H50	1.094339
C23	H53	1.092202
C23	H51	1.091970
C23	H52	1.090765

Total SCF energy

	Value	Units
Total Energy	-968.85529439	Eh
Nuclear Repulsion	2017.94019752	Eh
Electronic Energy	-2986.79549191	Eh
One Electron Energy	-5324.03931691	Eh
Two Electron Energy	2337.24382500	Eh
Potential Energy	-1933.17529913	Eh
Kinetic Energy	964.32000474	Eh
Virial Ratio	2.00470310
Dispersion correction	-0.026213287	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.00046	-7.16804	-0.16758
y	-5.60823	5.47700	-0.13123
z	-10.21822	10.46635	0.24813
μ [Debye]			0.83095

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85529439	Eh
Final Single Point Energy	-968.88366604
Nuclear Repulsion	2017.94019752	Eh
Zero point vibrational energy	0.47255098	Eh
Dispersion correction	-0.026213287	Eh


Total enthalpy	-968.38698537	Eh
Final Gibbs free energy	-968.45986023	Eh

Report data

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