delta9_THC_132

Title:	delta9_THC_132
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280595
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_132
O	-0.619568	1.179705	-1.195775
O	-0.578644	-1.581922	2.687021
C	-2.764605	0.370744	-0.530328
C	-2.216125	-0.260224	0.751074
C	-1.968066	1.612727	-0.930473
C	-4.271345	0.537520	-0.381431
C	-0.704672	-0.318296	0.696105
C	-4.932555	-0.837703	-0.289662
C	-2.914568	-1.586517	0.960268
C	-4.135817	-1.842912	0.501938
C	-0.006558	0.386004	-0.282340
C	-2.435583	2.186335	-2.258125
C	-1.936385	2.699528	0.139576
C	0.073788	-0.997311	1.640450
C	1.383683	0.326606	-0.389181
C	-4.804582	-3.167471	0.724094
C	2.124821	-0.407466	0.514216
C	1.452067	-1.058940	1.546863
C	3.630176	-0.519563	0.439601
C	4.327176	0.371449	-0.578625
C	5.843365	0.225217	-0.538562
C	6.561031	1.099416	-1.559879
C	8.076303	0.955962	-1.506133
H	-2.588737	-0.347998	-1.340242
H	-2.487567	0.385080	1.597989
H	-4.698001	1.090215	-1.219542
H	-4.486250	1.114262	0.522895
H	-5.086450	-1.242440	-1.297127
H	-5.933466	-0.748431	0.143235
H	-2.393861	-2.343912	1.529483
H	-3.401456	2.679422	-2.155073
H	-1.712736	2.921820	-2.610566
H	-2.519170	1.400633	-3.009702
H	-1.370776	3.557736	-0.223179
H	-2.947526	3.030960	0.379462
H	-1.464222	2.348764	1.056708
H	1.847207	0.888702	-1.187321
H	-4.159772	-3.855130	1.269842
H	-5.072767	-3.632963	-0.228472
H	-5.733014	-3.047359	1.288944
H	2.013283	-1.609511	2.296120
H	4.038695	-0.311596	1.433597
H	3.884729	-1.564051	0.230449
H	4.059487	1.417052	-0.397096
H	3.970609	0.133058	-1.585274
H	0.065787	-1.990988	3.264245
H	6.205966	0.471805	0.465577
H	6.113142	-0.823206	-0.707786
H	6.285160	2.145417	-1.394546
H	6.203531	0.847456	-2.562968
H	8.380609	-0.074975	-1.699079
H	8.565981	1.590156	-2.246116
H	8.462599	1.233940	-0.523185

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	1.440951
O1	C11	1.356505
O2	C14	1.364825
O2	H46	0.956982
C3	C4	1.530014
C3	C5	1.528762
C3	C6	1.523237
C3	H24	1.097032
C4	C7	1.513567
C4	C9	1.513485
C4	H25	1.098801
C5	C13	1.525498
C5	C12	1.519953
C6	C8	1.528679
C6	H27	1.093902
C6	H26	1.090842
C7	C14	1.399589
C7	C11	1.393110
C8	C10	1.507271
C8	H28	1.096577
C8	H29	1.094163
C9	C10	1.329381
C9	H30	1.081105
C10	C16	1.500352
C11	C15	1.395605
C12	H33	1.090496
C12	H32	1.089798
C12	H31	1.089342
C13	H35	1.090779
C13	H34	1.089966
C13	H36	1.089543
C14	C18	1.382827
C15	C17	1.379954
C15	H37	1.080664
C16	H39	1.093612
C16	H40	1.093375
C16	H38	1.089264
C17	C19	1.511366
C17	C18	1.394050
C18	H41	1.086038
C19	C20	1.522004
C19	H43	1.095215
C19	H42	1.094608
C20	C21	1.523751
C20	H44	1.094484
C20	H45	1.094218
C21	C22	1.523928
C21	H48	1.095722
C21	H47	1.095710
C22	C23	1.522996
C22	H49	1.094330
C22	H50	1.094293
C23	H53	1.092100
C23	H51	1.092090
C23	H52	1.090670

Total SCF energy

	Value	Units
Total Energy	-968.85460629	Eh
Nuclear Repulsion	1970.45635502	Eh
Electronic Energy	-2939.31096130	Eh
One Electron Energy	-5229.07772186	Eh
Two Electron Energy	2289.76676055	Eh
Potential Energy	-1933.16052327	Eh
Kinetic Energy	964.30591698	Eh
Virial Ratio	2.00471706
Dispersion correction	-0.025121462	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.19412	-13.27488	-0.08076
y	5.61485	-5.60812	0.00673
z	-8.23710	8.53851	0.30142
μ [Debye]			0.79335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85460629	Eh
Final Single Point Energy	-968.88171418
Nuclear Repulsion	1970.45635502	Eh
Zero point vibrational energy	0.47226003	Eh
Dispersion correction	-0.025121462	Eh


Total enthalpy	-968.3851056	Eh
Final Gibbs free energy	-968.45873731	Eh

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