delta8_THC_2

Title:	delta8_THC_2
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280606
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H30O2
Calculation type:	Geometry optimization Minimum
Method:

JOB |

Atomic coordinates [Å]

53
delta8_THC_2
O	-0.574548	-1.230676	1.493770
O	0.025760	2.329682	-1.610124
C	-2.586102	-0.476512	0.445663
C	-1.839336	0.530104	-0.433940
C	-1.728238	-1.701137	0.770700
C	-3.949423	-0.776045	-0.165647
C	-2.601611	1.857846	-0.368609
C	-0.388239	0.631639	-0.023278
C	-4.080124	1.682624	-0.603765
C	0.145305	-0.225164	0.938197
C	-1.253677	-2.469958	-0.459747
C	-2.422600	-2.635578	1.747119
C	-4.664766	0.490890	-0.541205
C	0.497287	1.553175	-0.591643
C	1.460003	-0.106310	1.384858
C	-4.841504	2.933895	-0.925885
C	2.298927	0.848990	0.845984
C	1.807985	1.674209	-0.162149
C	3.737772	0.959071	1.281673
C	4.727764	0.419669	0.243207
C	4.559412	-1.065171	-0.051793
C	5.557208	-1.591039	-1.076389
C	5.381095	-3.075733	-1.366994
H	-2.761242	0.011546	1.412427
H	-1.884537	0.184258	-1.474445
H	-4.566310	-1.334176	0.542815
H	-3.844706	-1.418723	-1.047493
H	-2.206146	2.555550	-1.105318
H	-2.437009	2.327405	0.608745
H	-0.622075	-3.301540	-0.147289
H	-2.099863	-2.874311	-1.015106
H	-0.673409	-1.839230	-1.132426
H	-1.718955	-3.391657	2.094903
H	-2.788629	-2.083339	2.613198
H	-3.262650	-3.141357	1.272191
H	-5.726917	0.410472	-0.752183
H	1.808318	-0.796056	2.142757
H	-4.463222	3.394071	-1.842232
H	-4.723097	3.673824	-0.129680
H	-5.905786	2.738188	-1.053103
H	2.454627	2.415124	-0.622795
H	3.972700	2.006231	1.488031
H	3.870090	0.417468	2.221288
H	5.745290	0.607032	0.599325
H	4.619797	0.986751	-0.687061
H	0.731601	2.896757	-1.920008
H	4.661875	-1.633085	0.880049
H	3.542154	-1.253026	-0.408404
H	6.575645	-1.404666	-0.721232
H	5.451400	-1.021033	-2.004749
H	4.381093	-3.283291	-1.753479
H	6.102742	-3.429509	-2.104433
H	5.512791	-3.671221	-0.461078

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	1.440543
O1	C10	1.355693
O2	C14	1.364773
O2	H46	0.956982
C3	C4	1.531221
C3	C5	1.530126
C3	C6	1.523832
C3	H24	1.097045
C4	C7	1.532394
C4	C8	1.511501
C4	H25	1.097408
C5	C11	1.526530
C5	C12	1.519445
C6	C13	1.502626
C6	H27	1.096199
C6	H26	1.092693
C7	C9	1.507316
C7	H29	1.096723
C7	H28	1.089001
C8	C14	1.398722
C8	C10	1.393992
C9	C16	1.499713
C9	C13	1.328890
C10	C15	1.393579
C11	H30	1.089991
C11	H31	1.089934
C11	H32	1.089507
C12	H34	1.090430
C12	H33	1.089828
C12	H35	1.089520
C13	H36	1.085884
C14	C18	1.384573
C15	C17	1.380861
C15	H37	1.082351
C16	H39	1.093370
C16	H38	1.092955
C16	H40	1.089579
C17	C19	1.507388
C17	C18	1.392244
C18	H41	1.085954
C19	C20	1.532792
C19	H42	1.092849
C19	H43	1.092574
C20	C21	1.523193
C20	H45	1.094823
C20	H44	1.094205
C21	C22	1.523788
C21	H47	1.096063
C21	H48	1.094201
C22	C23	1.523083
C22	H49	1.094571
C22	H50	1.094511
C23	H53	1.092078
C23	H51	1.091996
C23	H52	1.090756

Total SCF energy

	Value	Units
Total Energy	-968.85927147	Eh
Nuclear Repulsion	2020.45084813	Eh
Electronic Energy	-2989.31011960	Eh
One Electron Energy	-5329.02285802	Eh
Two Electron Energy	2339.71273842	Eh
Potential Energy	-1933.18381218	Eh
Kinetic Energy	964.32454071	Eh
Virial Ratio	2.00470249
Dispersion correction	-0.026603808	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.23824	-9.08673	0.15151
y	-10.51720	10.70729	0.19009
z	-4.60991	4.19979	-0.41011
μ [Debye]			1.21178

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85927147	Eh
Nuclear Repulsion	2020.45084813	Eh
Zero point vibrational energy	0.47253724	Eh
Dispersion correction	-0.026603808	Eh

Report data

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