delta9_THC_359

Title:	delta9_THC_359
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280589
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_359
O	-1.161678	1.993099	-0.850368
O	0.214337	-2.122316	1.236087
C	-2.974448	0.534961	-0.294282
C	-2.043337	-0.460221	0.412714
C	-2.441247	1.967147	-0.193456
C	-4.418161	0.332520	0.173993
C	-0.597238	-0.134646	0.141534
C	-4.726103	-1.122631	0.606549
C	-2.488548	-1.835390	-0.033339
C	-3.779760	-2.146057	0.031538
C	-0.240388	1.060321	-0.488796
C	-3.296693	2.932977	-0.996186
C	-2.263323	2.466603	1.238064
C	0.442780	-0.977931	0.533715
C	1.081028	1.355914	-0.784224
C	-4.342789	-3.456358	-0.421471
C	2.097325	0.475876	-0.433555
C	1.769044	-0.690131	0.241599
C	3.523158	0.831903	-0.790537
C	4.607390	-0.105965	-0.279275
C	6.005162	0.363403	-0.669277
C	7.123419	-0.598077	-0.271576
C	7.276571	-0.787077	1.233549
H	-2.922358	0.289101	-1.359214
H	-2.224930	-0.371651	1.495668
H	-5.096789	0.622508	-0.628566
H	-4.637953	0.994345	1.014308
H	-5.756333	-1.375462	0.351897
H	-4.667612	-1.188322	1.697940
H	-1.771061	-2.519094	-0.475664
H	-4.278147	3.056068	-0.538301
H	-2.811622	3.907927	-1.038914
H	-3.427559	2.570533	-2.016198
H	-3.213421	2.481889	1.772165
H	-1.564887	1.845257	1.798089
H	-1.867595	3.481823	1.220219
H	1.299616	2.292942	-1.280946
H	-5.072763	-3.307762	-1.221214
H	-4.867561	-3.957611	0.395955
H	-3.563079	-4.123685	-0.786830
H	2.521759	-1.395234	0.564324
H	3.593878	0.897524	-1.881155
H	3.724540	1.843181	-0.423498
H	4.445010	-1.112934	-0.677337
H	4.532107	-0.187465	0.808245
H	-0.726653	-2.256170	1.359844
H	6.037854	0.515827	-1.752627
H	6.195432	1.344427	-0.219656
H	8.066447	-0.228729	-0.682894
H	6.946528	-1.568937	-0.745122
H	8.130898	-1.424306	1.465315
H	7.432182	0.171396	1.734283
H	6.394492	-1.251302	1.676628

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	1.438577
O1	C11	1.359994
O2	C14	1.362031
O2	H46	0.958486
C3	C4	1.535317
C3	C5	1.531544
C3	C6	1.531199
C3	H24	1.094185
C4	C9	1.512702
C4	C7	1.506897
C4	H25	1.101640
C5	C13	1.526553
C5	C12	1.519536
C6	C8	1.548999
C6	H27	1.091994
C6	H26	1.090289
C7	C11	1.397356
C7	C14	1.395196
C8	C10	1.507847
C8	H29	1.094930
C8	H28	1.090938
C9	C10	1.329643
C9	H30	1.085306
C10	C16	1.496365
C11	C15	1.385927
C12	H33	1.090374
C12	H31	1.089983
C12	H32	1.089792
C13	H34	1.090038
C13	H36	1.089766
C13	H35	1.089730
C14	C18	1.388214
C15	C17	1.389351
C15	H37	1.082837
C16	H39	1.093081
C16	H38	1.092946
C16	H40	1.089385
C17	C19	1.512346
C17	C18	1.386785
C18	H41	1.080695
C19	C20	1.522020
C19	H42	1.094877
C19	H43	1.094512
C20	C21	1.525180
C20	H44	1.094901
C20	H45	1.093165
C21	C22	1.527452
C21	H48	1.095796
C21	H47	1.094509
C22	C23	1.524657
C22	H50	1.094580
C22	H49	1.093116
C23	H52	1.092529
C23	H53	1.090820
C23	H51	1.090711

Total SCF energy

	Value	Units
Total Energy	-968.84914949	Eh
Nuclear Repulsion	1979.25325898	Eh
Electronic Energy	-2948.10240846	Eh
One Electron Energy	-5246.18062151	Eh
Two Electron Energy	2298.07821305	Eh
Potential Energy	-1933.15539409	Eh
Kinetic Energy	964.30624461	Eh
Virial Ratio	2.00471106
Dispersion correction	-0.025854023	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.20589	-11.40514	-1.19925
y	0.21470	-0.19446	0.02024
z	1.95416	-1.79473	0.15943
μ [Debye]			3.07550

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.84914949	Eh
Final Single Point Energy	-968.87700812
Nuclear Repulsion	1979.25325898	Eh
Zero point vibrational energy	0.47231416	Eh
Dispersion correction	-0.025854023	Eh


Total enthalpy	-968.38030032	Eh
Final Gibbs free energy	-968.45424523	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License