exo_THC_245

Title:	exo_THC_245
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280568
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
exo_THC_245
O	-0.789392	1.866058	-0.473498
O	-0.103639	-2.857562	0.133391
C	-2.814279	0.660540	-0.112475
C	-2.076110	-0.672971	0.065189
C	-1.963269	1.842782	0.358292
C	-4.216815	0.558955	0.480066
C	-2.837991	-1.723258	-0.772759
C	-0.611376	-0.531946	-0.280219
C	-5.014184	-0.546732	-0.221100
C	-4.252353	-1.843059	-0.272054
C	-0.069056	0.719378	-0.580645
C	-1.543227	1.754861	1.822703
C	-2.637334	3.175834	0.077810
C	0.274474	-1.615665	-0.285587
C	1.246152	0.862696	-1.004065
C	2.077112	-0.242215	-1.089644
C	-4.768558	-2.997774	0.127909
C	1.587144	-1.483768	-0.705621
C	3.518909	-0.086072	-1.495264
C	4.434257	0.174749	-0.297075
C	5.899448	0.316239	-0.692430
C	6.832623	0.653107	0.469071
C	6.913727	-0.432371	1.536574
H	-2.924196	0.820299	-1.192781
H	-2.169792	-0.968036	1.121401
H	-4.750516	1.504574	0.376259
H	-4.153716	0.341287	1.550527
H	-2.358946	-2.701049	-0.770724
H	-2.833157	-1.385922	-1.814411
H	-5.216408	-0.223764	-1.248763
H	-5.980657	-0.692307	0.262673
H	-2.418843	1.736766	2.472487
H	-0.941053	2.624632	2.084566
H	-0.949468	0.863348	2.021765
H	-1.919091	3.981901	0.224819
H	-3.478801	3.341295	0.749462
H	-2.993623	3.219526	-0.951973
H	1.604626	1.855728	-1.244212
H	-4.199990	-3.919032	0.078283
H	-5.781270	-3.063825	0.507265
H	2.220602	-2.361900	-0.707229
H	3.852578	-0.989265	-2.012973
H	3.611742	0.737396	-2.208051
H	-0.948884	-2.808536	0.578615
H	4.310725	-0.641028	0.419910
H	4.101573	1.083504	0.215185
H	6.235756	-0.611959	-1.168149
H	5.986237	1.096095	-1.455493
H	6.509579	1.592897	0.927913
H	7.833957	0.839295	0.072095
H	7.211100	-1.388709	1.100023
H	7.645965	-0.176508	2.303395
H	5.956277	-0.581852	2.037270

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	1.438890
O1	C11	1.358396
O2	C14	1.364119
O2	H44	0.956591
C3	C4	1.534506
C3	C5	1.530861
C3	C6	1.525953
C3	H24	1.097573
C4	C7	1.544578
C4	C8	1.511503
C4	H25	1.100647
C5	C12	1.525996
C5	C13	1.519889
C6	C9	1.532963
C6	H27	1.094188
C6	H26	1.090783
C7	C10	1.505150
C7	H29	1.094924
C7	H28	1.088836
C8	C14	1.399716
C8	C11	1.396488
C9	C10	1.504475
C9	H30	1.096036
C9	H31	1.090550
C10	C17	1.326576
C11	C15	1.389099
C12	H32	1.090527
C12	H33	1.089811
C12	H34	1.089482
C13	H37	1.090552
C13	H35	1.089600
C13	H36	1.089294
C14	C18	1.384532
C15	C16	1.385152
C15	H38	1.082722
C16	C19	1.505884
C16	C18	1.388883
C17	H39	1.083720
C17	H40	1.083448
C18	H41	1.082768
C19	C20	1.530211
C19	H42	1.093213
C19	H43	1.093061
C20	C21	1.524175
C20	H46	1.094954
C20	H45	1.093078
C21	C22	1.527541
C21	H47	1.095885
C21	H48	1.094519
C22	C23	1.524599
C22	H49	1.094577
C22	H50	1.093127
C23	H51	1.092515
C23	H53	1.090757
C23	H52	1.090712

Total SCF energy

	Value	Units
Total Energy	-968.84960336	Eh
Nuclear Repulsion	1984.11462356	Eh
Electronic Energy	-2952.96422692	Eh
One Electron Energy	-5255.60978758	Eh
Two Electron Energy	2302.64556066	Eh
Potential Energy	-1933.15200677	Eh
Kinetic Energy	964.30240341	Eh
Virial Ratio	2.00471553
Dispersion correction	-0.026572646	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.36424	-13.15238	-0.78814
y	5.62362	-5.21338	0.41024
z	7.24293	-6.79539	0.44754
μ [Debye]			2.52875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.84960336	Eh
Final Single Point Energy	-968.87969006
Nuclear Repulsion	1984.11462356	Eh
Zero point vibrational energy	0.4734345	Eh
Dispersion correction	-0.026572646	Eh


Total enthalpy	-968.3825	Eh
Final Gibbs free energy	-968.45480148	Eh

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