delta8_THC_119

Title:	delta8_THC_119
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280611
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
delta8_THC_119
O	-0.830557	-1.925751	0.763638
O	0.478637	2.506105	-0.574772
C	-2.670058	-0.556592	0.110492
C	-1.764248	0.631866	-0.228159
C	-1.967829	-1.896542	-0.116895
C	-4.016527	-0.384155	-0.580714
C	-2.384684	1.863162	0.449172
C	-0.332268	0.359455	0.175791
C	-3.851837	2.009698	0.129216
C	0.037151	-0.882760	0.699174
C	-1.493378	-2.112600	-1.551609
C	-2.823949	-3.065135	0.341884
C	-4.561030	0.999647	-0.363816
C	0.685990	1.307781	0.042766
C	1.315568	-1.120770	1.183619
C	-4.448000	3.359456	0.396342
C	2.286063	-0.132487	1.116955
C	1.966531	1.079821	0.522087
C	3.682804	-0.405083	1.615357
C	4.458913	-1.389371	0.729248
C	4.629185	-0.945617	-0.721503
C	5.480987	0.305998	-0.904870
C	5.645620	0.691658	-2.368960
H	-2.851119	-0.516138	1.191353
H	-1.813873	0.789324	-1.316397
H	-4.734728	-1.110202	-0.192603
H	-3.931837	-0.587012	-1.654574
H	-1.877802	2.790077	0.171397
H	-2.243676	1.782907	1.532750
H	-0.806789	-1.330853	-1.874917
H	-0.972306	-3.067186	-1.622220
H	-2.338193	-2.134091	-2.240154
H	-3.191375	-2.898371	1.354931
H	-3.675572	-3.210900	-0.321920
H	-2.227911	-3.977356	0.340200
H	-5.606948	1.158879	-0.607612
H	1.533242	-2.097772	1.596399
H	-4.311382	3.641359	1.443715
H	-5.514370	3.380201	0.175026
H	-3.957047	4.130237	-0.203459
H	2.706685	1.861082	0.406106
H	4.228019	0.537174	1.694370
H	3.628754	-0.814872	2.626723
H	3.944468	-2.353801	0.745242
H	5.443167	-1.559159	1.176651
H	-0.368845	2.499837	-1.018072
H	5.082929	-1.765499	-1.286765
H	3.643352	-0.779100	-1.167367
H	6.464412	0.143087	-0.451982
H	5.033194	1.143875	-0.364290
H	6.261371	1.584757	-2.482841
H	6.117251	-0.112768	-2.937589
H	4.676184	0.895553	-2.828353

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	1.438603
O1	C10	1.358272
O2	C14	1.363939
O2	H46	0.956441
C3	C4	1.532191
C3	C5	1.529803
C3	C6	1.523312
C3	H24	1.096668
C4	C7	1.536167
C4	C8	1.512597
C4	H25	1.100690
C5	C11	1.526496
C5	C12	1.519549
C6	C13	1.502809
C6	H27	1.096129
C6	H26	1.092514
C7	C9	1.508769
C7	H29	1.095658
C7	H28	1.092364
C8	C14	1.397808
C8	C10	1.397676
C9	C16	1.499538
C9	C13	1.328999
C10	C15	1.387691
C11	H32	1.090077
C11	H31	1.089833
C11	H30	1.089523
C12	H33	1.090448
C12	H35	1.089684
C12	H34	1.089562
C13	H36	1.085696
C14	C18	1.386182
C15	C17	1.386726
C15	H37	1.082729
C16	H38	1.093217
C16	H40	1.093115
C16	H39	1.089292
C17	C19	1.507846
C17	C18	1.387681
C18	H41	1.082427
C19	C20	1.535043
C19	H43	1.092570
C19	H42	1.091490
C20	C21	1.526627
C20	H45	1.094419
C20	H44	1.093176
C21	C22	1.525034
C21	H48	1.094710
C21	H47	1.094354
C22	C23	1.522957
C22	H49	1.094885
C22	H50	1.093061
C23	H52	1.092189
C23	H53	1.091980
C23	H51	1.090754

Total SCF energy

	Value	Units
Total Energy	-968.85566229	Eh
Nuclear Repulsion	2028.83153865	Eh
Electronic Energy	-2997.68720094	Eh
One Electron Energy	-5345.22970530	Eh
Two Electron Energy	2347.54250436	Eh
Potential Energy	-1933.16473899	Eh
Kinetic Energy	964.30907669	Eh
Virial Ratio	2.00471486
Dispersion correction	-0.027498066	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.70432	-8.60461	-0.90030
y	-2.19523	2.07210	-0.12313
z	-7.87642	7.48584	-0.39058
μ [Debye]			2.51400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85566229	Eh
Nuclear Repulsion	2028.83153865	Eh
Zero point vibrational energy	0.47270504	Eh
Dispersion correction	-0.027498066	Eh

Report data

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