exo_THC_5

Title:	exo_THC_5
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280567
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_5
O	-0.678034	1.855701	-0.726995
O	0.109020	-2.746289	0.220383
C	-2.639385	0.617816	-0.157198
C	-1.841657	-0.660601	0.130216
C	-1.820515	1.874268	0.149372
C	-4.010264	0.541377	0.508827
C	-2.601327	-1.842927	-0.501309
C	-0.410917	-0.509868	-0.336086
C	-4.795746	-0.662010	-0.021457
C	-3.991456	-1.929440	0.069651
C	0.072435	0.727553	-0.768559
C	-1.336650	1.956786	1.594193
C	-2.556522	3.146288	-0.238730
C	0.510400	-1.559970	-0.320724
C	1.361173	0.882827	-1.268466
C	2.232626	-0.190612	-1.306442
C	-4.455673	-3.031333	0.644413
C	1.799716	-1.414279	-0.811166
C	3.642184	-0.013069	-1.811406
C	4.529059	0.795210	-0.858190
C	4.720527	0.142352	0.504517
C	5.608961	0.954292	1.439127
C	5.793387	0.298215	2.801233
H	-2.803616	0.656082	-1.242267
H	-1.835472	-0.832926	1.213929
H	-4.581616	1.452188	0.323611
H	-3.892450	0.448719	1.592740
H	-2.072893	-2.777192	-0.340663
H	-2.654800	-1.675742	-1.583346
H	-5.039488	-0.476085	-1.073915
H	-5.741434	-0.770618	0.511185
H	-0.762087	2.871945	1.737056
H	-0.698767	1.113266	1.855871
H	-2.182760	1.972160	2.281835
H	-3.375809	3.352374	0.448764
H	-2.956240	3.067325	-1.250325
H	-1.865423	3.988326	-0.208981
H	1.663091	1.866110	-1.606641
H	-3.854394	-3.930356	0.707484
H	-5.453038	-3.072250	1.066529
H	2.477160	-2.262363	-0.792539
H	4.093206	-0.994519	-1.979119
H	3.613507	0.487859	-2.781794
H	0.837833	-3.365477	0.184924
H	4.095781	1.791012	-0.723272
H	5.504815	0.945710	-1.329887
H	3.744516	-0.009323	0.975737
H	5.151884	-0.856700	0.370618
H	5.175389	1.950763	1.568151
H	6.585838	1.107407	0.969809
H	4.833608	0.164468	3.304679
H	6.253347	-0.687534	2.703263
H	6.429903	0.897745	3.453234

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	1.440009
O1	C11	1.355599
O2	C14	1.364278
O2	H44	0.956985
C3	C4	1.534056
C3	C5	1.530753
C3	C6	1.526021
C3	H24	1.098094
C4	C7	1.540720
C4	C8	1.512341
C4	H25	1.097346
C5	C12	1.525923
C5	C13	1.519988
C6	C9	1.531771
C6	H27	1.094227
C6	H26	1.091020
C7	C10	1.505303
C7	H29	1.096182
C7	H28	1.085311
C8	C11	1.397094
C8	C14	1.397059
C9	C10	1.503849
C9	H30	1.096196
C9	H31	1.090793
C10	C17	1.326656
C11	C15	1.390993
C12	H34	1.090408
C12	H32	1.089976
C12	H33	1.089448
C13	H36	1.090566
C13	H37	1.089739
C13	H35	1.089197
C14	C18	1.387118
C15	C16	1.383164
C15	H38	1.082757
C16	C19	1.507768
C16	C18	1.389270
C17	H40	1.083786
C17	H39	1.083401
C18	H41	1.085598
C19	C20	1.532476
C19	H42	1.093066
C19	H43	1.092430
C20	C21	1.523107
C20	H45	1.094328
C20	H46	1.094188
C21	C22	1.523830
C21	H48	1.096404
C21	H47	1.094372
C22	C23	1.523083
C22	H50	1.094528
C22	H49	1.094343
C23	H52	1.092182
C23	H51	1.092026
C23	H53	1.090731

Total SCF energy

	Value	Units
Total Energy	-968.85359782	Eh
Nuclear Repulsion	2019.93309436	Eh
Electronic Energy	-2988.78669218	Eh
One Electron Energy	-5327.76570349	Eh
Two Electron Energy	2338.97901131	Eh
Potential Energy	-1933.18332798	Eh
Kinetic Energy	964.32973016	Eh
Virial Ratio	2.00469120
Dispersion correction	-0.026903094	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	10.07464	-9.89152	0.18312
y	6.57650	-6.63046	-0.05396
z	10.10043	-9.88106	0.21937
μ [Debye]			0.73916

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85359782	Eh
Final Single Point Energy	-968.88285007
Nuclear Repulsion	2019.93309436	Eh
Zero point vibrational energy	0.47339259	Eh
Dispersion correction	-0.026903094	Eh


Total enthalpy	-968.38574321	Eh
Final Gibbs free energy	-968.45778197	Eh

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