delta8_THC_92

Title:	delta8_THC_92
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280605
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

53
delta8_THC_92
O	-1.127782	-1.953812	0.882167
O	-0.045736	1.956834	-1.609448
C	-3.002574	-0.573966	0.337943
C	-2.145225	0.403060	-0.471499
C	-2.442786	-1.997511	0.296345
C	-4.463548	-0.434340	-0.072289
C	-2.541140	1.823744	-0.055141
C	-0.674633	0.098327	-0.298974
C	-4.034315	2.029044	-0.058213
C	-0.253630	-1.038173	0.395938
C	-2.333392	-2.578988	-1.110787
C	-3.220394	-2.938005	1.201745
C	-4.883778	1.007938	-0.098187
C	0.333929	0.900723	-0.831950
C	1.090262	-1.299924	0.632783
C	-4.495973	3.455595	-0.026856
C	2.072355	-0.454304	0.144130
C	1.680245	0.645802	-0.607915
C	3.524734	-0.783091	0.406667
C	4.538834	0.305598	0.082842
C	5.961084	-0.093015	0.457506
C	6.994629	0.978127	0.130479
C	8.412517	0.572840	0.511005
H	-2.927596	-0.270037	1.389395
H	-2.402490	0.295531	-1.532838
H	-5.104894	-0.977658	0.625900
H	-4.634151	-0.888221	-1.055430
H	-2.082247	2.552438	-0.721794
H	-2.142175	2.037701	0.943792
H	-1.702796	-1.966231	-1.754184
H	-1.895765	-3.575936	-1.059597
H	-3.316494	-2.661709	-1.574089
H	-2.687623	-3.884544	1.291096
H	-3.328449	-2.509737	2.198741
H	-4.211509	-3.139266	0.796513
H	-5.950570	1.207679	-0.133135
H	1.346761	-2.189856	1.193764
H	-5.582782	3.528071	0.000875
H	-4.135873	4.000411	-0.903258
H	-4.096844	3.971492	0.850627
H	2.417074	1.316998	-1.033762
H	3.624104	-1.059834	1.460233
H	3.780063	-1.685404	-0.158726
H	4.269783	1.227270	0.608891
H	4.507591	0.539247	-0.986090
H	0.737825	2.409594	-1.920601
H	6.003775	-0.321515	1.528031
H	6.227013	-1.021504	-0.059779
H	6.726836	1.905364	0.646427
H	6.952323	1.204175	-0.939537
H	8.716226	-0.334643	-0.015122
H	9.132746	1.354537	0.266608
H	8.490067	0.372981	1.581768

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	1.440254
O1	C10	1.356081
O2	C14	1.365291
O2	H46	0.956962
C3	C4	1.531282
C3	C5	1.530220
C3	C6	1.523887
C3	H24	1.097062
C4	C7	1.532464
C4	C8	1.511710
C4	H25	1.097355
C5	C11	1.526467
C5	C12	1.519524
C6	C13	1.502475
C6	H27	1.096211
C6	H26	1.092697
C7	C9	1.507226
C7	H29	1.096731
C7	H28	1.089038
C8	C10	1.397061
C8	C14	1.394668
C9	C16	1.499720
C9	C13	1.328850
C10	C15	1.389480
C11	H31	1.089974
C11	H32	1.089945
C11	H30	1.089533
C12	H34	1.090454
C12	H33	1.089846
C12	H35	1.089508
C13	H36	1.085893
C14	C18	1.388432
C15	C17	1.385049
C15	H37	1.082807
C16	H40	1.093357
C16	H39	1.092967
C16	H38	1.089576
C17	C19	1.512095
C17	C18	1.389084
C18	H41	1.083867
C19	C20	1.522664
C19	H43	1.095003
C19	H42	1.093829
C20	C21	1.523831
C20	H44	1.094804
C20	H45	1.094616
C21	C22	1.523977
C21	H48	1.095625
C21	H47	1.095472
C22	C23	1.522979
C22	H50	1.094450
C22	H49	1.094387
C23	H51	1.092050
C23	H53	1.092012
C23	H52	1.090647

Total SCF energy

	Value	Units
Total Energy	-968.86047300	Eh
Nuclear Repulsion	1964.41318246	Eh
Electronic Energy	-2933.27365546	Eh
One Electron Energy	-5216.90002691	Eh
Two Electron Energy	2283.62637145	Eh
Potential Energy	-1933.07770953	Eh
Kinetic Energy	964.21723653	Eh
Virial Ratio	2.00481555
Dispersion correction	-0.025418223	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.72339	-15.48503	0.23836
y	1.18270	-0.94417	0.23853
z	1.29391	-1.64289	-0.34898
μ [Debye]			1.23350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.860473	Eh
Final Single Point Energy	-968.88593133
Nuclear Repulsion	1964.41318246	Eh
Zero point vibrational energy	0.47223249	Eh
Dispersion correction	-0.025418223	Eh


Total enthalpy	-968.39026872	Eh
Final Gibbs free energy	-968.46145345	Eh

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