delta9_THC_4

Title:	delta9_THC_4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280586
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_4
O	-0.585551	1.146186	-1.504178
O	0.066319	-2.146952	1.878764
C	-2.585207	0.427375	-0.417603
C	-1.821531	-0.428976	0.594645
C	-1.770269	1.645091	-0.852997
C	-3.981265	0.693922	0.130048
C	-0.383477	-0.599174	0.153810
C	-4.756458	-0.620700	0.218971
C	-2.597090	-1.711572	0.805087
C	-3.914155	-1.795759	0.645125
C	0.133662	0.180839	-0.880446
C	-2.474443	2.442918	-1.938175
C	-1.354829	2.556487	0.297658
C	0.513535	-1.469533	0.781677
C	1.439320	0.020323	-1.341187
C	-4.659571	-3.080171	0.858915
C	2.285826	-0.893979	-0.746774
C	1.813983	-1.632469	0.334941
C	3.713778	-1.046602	-1.204953
C	4.729147	-0.415817	-0.245367
C	4.571596	1.091030	-0.088470
C	5.598509	1.707104	0.853793
C	5.430593	3.212710	1.010988
H	-2.695117	-0.176086	-1.327109
H	-1.807040	0.102321	1.556315
H	-4.530087	1.397112	-0.497821
H	-3.902547	1.147324	1.122433
H	-5.199275	-0.855720	-0.756261
H	-5.602943	-0.515695	0.904258
H	-2.045372	-2.586273	1.120420
H	-2.826293	1.784539	-2.733093
H	-3.323884	2.992388	-1.534267
H	-1.778102	3.160734	-2.371137
H	-0.794888	3.407676	-0.089622
H	-2.232473	2.933564	0.824296
H	-0.722054	2.036136	1.016026
H	1.774134	0.645784	-2.158627
H	-3.987042	-3.894293	1.126012
H	-5.204631	-3.368891	-0.044101
H	-5.401683	-2.973938	1.654829
H	2.468230	-2.335498	0.841897
H	3.943618	-2.108791	-1.319753
H	3.823270	-0.594037	-2.193358
H	5.737587	-0.640509	-0.605784
H	4.641754	-0.891765	0.736711
H	0.779000	-2.685176	2.222579
H	4.649745	1.567565	-1.072430
H	3.564776	1.316314	0.275944
H	6.606127	1.486149	0.487719
H	5.520176	1.225630	1.833601
H	6.173525	3.631507	1.691027
H	5.535167	3.721844	0.050520
H	4.442376	3.457379	1.405990

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	1.441006
O1	C11	1.355804
O2	C14	1.364734
O2	H46	0.956979
C3	C4	1.530093
C3	C5	1.528569
C3	C6	1.523137
C3	H24	1.097017
C4	C7	1.513705
C4	C9	1.513549
C4	H25	1.098770
C5	C13	1.525529
C5	C12	1.519868
C6	C8	1.528745
C6	H27	1.093891
C6	H26	1.090826
C7	C14	1.398704
C7	C11	1.394826
C8	C10	1.507264
C8	H28	1.096539
C8	H29	1.094158
C9	C10	1.329412
C9	H30	1.081170
C10	C16	1.500355
C11	C15	1.393840
C12	H31	1.090484
C12	H33	1.089774
C12	H32	1.089316
C13	H35	1.090777
C13	H34	1.089974
C13	H36	1.089597
C14	C18	1.384661
C15	C17	1.380524
C15	H37	1.082363
C16	H39	1.093566
C16	H40	1.093387
C16	H38	1.089234
C17	C19	1.507405
C17	C18	1.392160
C18	H41	1.085953
C19	C20	1.532863
C19	H42	1.092818
C19	H43	1.092588
C20	C21	1.523163
C20	H45	1.094825
C20	H44	1.094229
C21	C22	1.523797
C21	H47	1.096070
C21	H48	1.094183
C22	C23	1.523074
C22	H49	1.094589
C22	H50	1.094521
C23	H52	1.092086
C23	H53	1.091999
C23	H51	1.090776

Total SCF energy

	Value	Units
Total Energy	-968.85510164	Eh
Nuclear Repulsion	2016.74506589	Eh
Electronic Energy	-2985.60016753	Eh
One Electron Energy	-5321.63959244	Eh
Two Electron Energy	2336.03942491	Eh
Potential Energy	-1933.17591747	Eh
Kinetic Energy	964.32081583	Eh
Virial Ratio	2.00470205
Dispersion correction	-0.026276924	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.25906	-7.31931	-0.06026
y	11.61788	-11.65269	-0.03482
z	2.41485	-2.03460	0.38025
μ [Debye]			0.98257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85510164	Eh
Final Single Point Energy	-968.8836366
Nuclear Repulsion	2016.74506589	Eh
Zero point vibrational energy	0.47254648	Eh
Dispersion correction	-0.026276924	Eh


Total enthalpy	-968.38694966	Eh
Final Gibbs free energy	-968.45981764	Eh

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