exo_THC_19

Title:	exo_THC_19
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280571
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_19
O	-0.760277	2.008492	-0.517628
O	0.337870	-2.594524	0.038303
C	-2.641706	0.585481	-0.143631
C	-1.760458	-0.653394	0.062061
C	-1.930922	1.863628	0.308633
C	-4.025603	0.350340	0.455154
C	-2.407574	-1.825111	-0.700754
C	-0.329887	-0.358070	-0.329782
C	-4.699523	-0.851530	-0.213622
C	-3.806365	-2.061014	-0.197347
C	0.074277	0.946066	-0.627942
C	-1.505065	1.845817	1.773850
C	-2.745846	3.110574	0.006896
C	0.666942	-1.335730	-0.372252
C	1.365316	1.240435	-1.053252
C	2.317061	0.241393	-1.150714
C	-4.205399	-3.238841	0.264710
C	1.958826	-1.051724	-0.790982
C	3.728559	0.564999	-1.570834
C	4.484783	1.416557	-0.541736
C	4.574214	0.803082	0.853248
C	5.372962	-0.493675	0.926587
C	5.454101	-1.050528	2.341801
H	-2.770032	0.711632	-1.226872
H	-1.778315	-0.922275	1.125847
H	-4.656491	1.231511	0.329379
H	-3.939388	0.166102	1.530312
H	-1.817452	-2.730307	-0.600218
H	-2.435424	-1.566027	-1.765509
H	-4.915972	-0.588149	-1.255450
H	-5.654182	-1.074677	0.264508
H	-2.373164	1.737464	2.424663
H	-1.005168	2.781959	2.022347
H	-0.815960	1.028881	1.985058
H	-3.103979	3.097999	-1.023093
H	-2.120513	3.992932	0.140732
H	-3.601058	3.193747	0.676209
H	1.603543	2.270994	-1.283906
H	-3.540388	-4.093978	0.277781
H	-5.210822	-3.388058	0.640710
H	2.694611	-1.849117	-0.825413
H	4.271216	-0.363473	-1.759058
H	3.706112	1.104378	-2.520702
H	1.112830	-3.152897	-0.021171
H	3.994797	2.390635	-0.466225
H	5.492429	1.609214	-0.922697
H	5.028552	1.534537	1.528477
H	3.563605	0.625884	1.235006
H	6.381868	-0.320158	0.538572
H	4.922222	-1.244969	0.272508
H	6.030495	-1.975905	2.378469
H	5.928066	-0.336862	3.018990
H	4.457263	-1.262656	2.734327

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	1.440174
O1	C11	1.355507
O2	C14	1.364334
O2	H44	0.957016
C3	C4	1.534183
C3	C5	1.530822
C3	C6	1.526108
C3	H24	1.098086
C4	C7	1.540638
C4	C8	1.512379
C4	H25	1.097386
C5	C12	1.525953
C5	C13	1.519875
C6	C9	1.531640
C6	H27	1.094231
C6	H26	1.091009
C7	C10	1.505219
C7	H29	1.096177
C7	H28	1.085233
C8	C11	1.397504
C8	C14	1.396886
C9	C10	1.503612
C9	H30	1.096187
C9	H31	1.090769
C10	C17	1.326650
C11	C15	1.390800
C12	H32	1.090364
C12	H33	1.089959
C12	H34	1.089431
C13	H35	1.090548
C13	H36	1.089729
C13	H37	1.089167
C14	C18	1.387429
C15	C16	1.383258
C15	H38	1.082592
C16	C19	1.507829
C16	C18	1.389205
C17	H40	1.083751
C17	H39	1.083360
C18	H41	1.085542
C19	C20	1.534949
C19	H43	1.092558
C19	H42	1.091772
C20	C21	1.526542
C20	H46	1.094348
C20	H45	1.092985
C21	C22	1.524781
C21	H48	1.094746
C21	H47	1.094250
C22	C23	1.522990
C22	H49	1.094785
C22	H50	1.093357
C23	H53	1.092136
C23	H52	1.092038
C23	H51	1.090824

Total SCF energy

	Value	Units
Total Energy	-968.85244258	Eh
Nuclear Repulsion	2032.26620537	Eh
Electronic Energy	-3001.11864795	Eh
One Electron Energy	-5352.36636890	Eh
Two Electron Energy	2351.24772095	Eh
Potential Energy	-1933.18226668	Eh
Kinetic Energy	964.32982410	Eh
Virial Ratio	2.00468991
Dispersion correction	-0.027724173	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.67694	-8.50708	0.16987
y	2.99044	-3.03776	-0.04732
z	9.44853	-9.22680	0.22173
μ [Debye]			0.72010

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85244258	Eh
Final Single Point Energy	-968.88246233
Nuclear Repulsion	2032.26620537	Eh
Zero point vibrational energy	0.47361932	Eh
Dispersion correction	-0.027724173	Eh


Total enthalpy	-968.38525628	Eh
Final Gibbs free energy	-968.45691797	Eh

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