delta8_THC_146

Title:	delta8_THC_146
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280610
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
delta8_THC_146
O	-0.769345	-1.730357	0.943418
O	-0.238431	1.540591	-2.543488
C	-2.717443	-0.399747	0.593559
C	-2.067886	0.384860	-0.550912
C	-2.181267	-1.829477	0.686885
C	-4.232113	-0.260544	0.509408
C	-2.328611	1.871899	-0.267154
C	-0.604709	0.030609	-0.695200
C	-3.784579	2.150926	0.013391
C	-0.031329	-0.965642	0.097625
C	-2.401426	-2.657828	-0.576264
C	-2.730217	-2.556815	1.902921
C	-4.632086	1.176820	0.328212
C	0.237403	0.652546	-1.623632
C	1.331052	-1.234736	0.062035
C	-4.208225	3.585445	-0.092469
C	2.158263	-0.540758	-0.805931
C	1.596723	0.392010	-1.668223
C	3.644336	-0.781338	-0.804825
C	4.376603	0.126784	0.185691
C	5.884094	-0.098955	0.189935
C	6.655318	0.832799	1.123015
C	6.343412	0.629315	2.601600
H	-2.397019	0.080562	1.525975
H	-2.600940	0.123842	-1.477972
H	-4.697398	-0.644067	1.420406
H	-4.633005	-0.864990	-0.312457
H	-2.007051	2.513917	-1.090256
H	-1.716079	2.184631	0.585796
H	-3.465562	-2.785441	-0.775384
H	-1.941100	-2.197409	-1.449869
H	-1.958873	-3.645041	-0.444832
H	-2.194910	-3.496074	2.039650
H	-2.599432	-1.954309	2.802322
H	-3.789457	-2.780415	1.779869
H	-5.677512	1.419436	0.492446
H	1.719898	-2.008826	0.711446
H	-5.261865	3.713620	0.152423
H	-4.040301	3.969994	-1.101834
H	-3.621612	4.212105	0.584530
H	2.200010	0.914333	-2.399913
H	3.846952	-1.825552	-0.552496
H	4.043550	-0.617101	-1.809169
H	3.962323	-0.040845	1.183280
H	4.162330	1.171456	-0.062259
H	-1.194332	1.512471	-2.556719
H	6.093499	-1.138930	0.464978
H	6.261930	0.026638	-0.829567
H	6.447522	1.870870	0.844992
H	7.726183	0.684865	0.960884
H	6.964938	1.271225	3.227172
H	5.302286	0.858335	2.832606
H	6.528468	-0.404991	2.900826

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	1.438457
O1	C10	1.358242
O2	C14	1.364250
O2	H46	0.956406
C3	C4	1.532105
C3	C5	1.529811
C3	C6	1.523379
C3	H24	1.096708
C4	C7	1.536158
C4	C8	1.512349
C4	H25	1.100780
C5	C11	1.526493
C5	C12	1.519576
C6	C13	1.502939
C6	H27	1.096144
C6	H26	1.092473
C7	C9	1.508776
C7	H29	1.095683
C7	H28	1.092284
C8	C14	1.399266
C8	C10	1.396371
C9	C16	1.499509
C9	C13	1.329008
C10	C15	1.389158
C11	H30	1.090101
C11	H32	1.089824
C11	H31	1.089528
C12	H34	1.090431
C12	H33	1.089704
C12	H35	1.089554
C13	H36	1.085703
C14	C18	1.384781
C15	C17	1.385369
C15	H37	1.082659
C16	H40	1.093227
C16	H39	1.093112
C16	H38	1.089293
C17	C19	1.505421
C17	C18	1.388860
C18	H41	1.082657
C19	C20	1.530367
C19	H42	1.093209
C19	H43	1.093185
C20	C21	1.524305
C20	H45	1.094866
C20	H44	1.093120
C21	C22	1.527609
C21	H47	1.095923
C21	H48	1.094494
C22	C23	1.524764
C22	H49	1.094563
C22	H50	1.093125
C23	H53	1.092507
C23	H52	1.090760
C23	H51	1.090726

Total SCF energy

	Value	Units
Total Energy	-968.85652234	Eh
Nuclear Repulsion	1989.35928089	Eh
Electronic Energy	-2958.21580323	Eh
One Electron Energy	-5266.29779021	Eh
Two Electron Energy	2308.08198697	Eh
Potential Energy	-1933.16171376	Eh
Kinetic Energy	964.30519141	Eh
Virial Ratio	2.00471980
Dispersion correction	-0.026111254	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.81841	-11.72908	-0.91067
y	1.52348	-1.55883	-0.03535
z	9.14741	-9.04466	0.10275
μ [Debye]			2.33116

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85652234	Eh
Final Single Point Energy	-968.88469836
Nuclear Repulsion	1989.35928089	Eh
Zero point vibrational energy	0.47254732	Eh
Dispersion correction	-0.026111254	Eh


Total enthalpy	-968.38796984	Eh
Final Gibbs free energy	-968.4611053	Eh

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