exo_THC_72

Title:	exo_THC_72
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280566
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_72
O	-0.561903	1.326098	-1.438700
O	0.081509	-2.424453	1.503568
C	-2.595942	0.503427	-0.504920
C	-1.869224	-0.562421	0.325841
C	-1.728255	1.748013	-0.708989
C	-3.992163	0.737444	0.064822
C	-2.648228	-1.883227	0.140719
C	-0.406246	-0.635796	-0.045469
C	-4.808052	-0.559867	0.028400
C	-4.058979	-1.713862	0.637708
C	0.145120	0.276565	-0.945240
C	-1.295393	2.416828	0.592449
C	-2.391581	2.758229	-1.630730
C	0.470028	-1.579395	0.505838
C	1.459970	0.166392	-1.383855
C	2.280117	-0.833991	-0.891630
C	-4.583137	-2.501229	1.567815
C	1.779810	-1.697151	0.076600
C	3.717622	-0.945329	-1.332959
C	4.717494	-0.500352	-0.260115
C	4.582115	0.964557	0.134630
C	5.589749	1.396556	1.192996
C	5.446980	2.861644	1.584078
H	-2.716970	0.090408	-1.514523
H	-1.957525	-0.277133	1.385158
H	-4.518640	1.506268	-0.502195
H	-3.917679	1.093439	1.096757
H	-2.178223	-2.730314	0.637952
H	-2.650122	-2.122199	-0.927780
H	-5.021641	-0.800755	-1.019262
H	-5.768999	-0.425737	0.526303
H	-0.680825	3.288901	0.369953
H	-0.710011	1.744561	1.218898
H	-2.164966	2.747012	1.161642
H	-2.756179	2.273187	-2.536876
H	-1.664307	3.516778	-1.918698
H	-3.225571	3.254773	-1.136326
H	1.826995	0.893160	-2.097089
H	-4.024250	-3.328757	1.988897
H	-5.592818	-2.352597	1.931599
H	2.403014	-2.460402	0.525502
H	3.928099	-1.981887	-1.607127
H	3.864653	-0.345861	-2.234630
H	-0.763069	-2.146172	1.856088
H	5.731191	-0.685801	-0.627992
H	4.594504	-1.126899	0.628787
H	4.698827	1.592495	-0.756215
H	3.568722	1.150182	0.503482
H	6.604252	1.211698	0.826046
H	5.469375	0.766905	2.079987
H	5.593631	3.514461	0.720897
H	4.451225	3.064978	1.983689
H	6.175104	3.148041	2.344120

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	1.439051
O1	C11	1.358272
O2	C14	1.364014
O2	H44	0.956568
C3	C4	1.534378
C3	C5	1.530856
C3	C6	1.526042
C3	H24	1.097511
C4	C7	1.544554
C4	C8	1.511145
C4	H25	1.100608
C5	C12	1.525917
C5	C13	1.519916
C6	C9	1.532977
C6	H27	1.094153
C6	H26	1.090769
C7	C10	1.505291
C7	H29	1.094898
C7	H28	1.088899
C8	C14	1.400776
C8	C11	1.394989
C9	C10	1.504683
C9	H30	1.096012
C9	H31	1.090558
C10	C17	1.326570
C11	C15	1.390450
C12	H34	1.090486
C12	H32	1.089821
C12	H33	1.089520
C13	H35	1.090549
C13	H36	1.089610
C13	H37	1.089280
C14	C18	1.383344
C15	C16	1.384086
C15	H38	1.082406
C16	C19	1.507842
C16	C18	1.390260
C17	H39	1.083728
C17	H40	1.083460
C18	H41	1.082797
C19	C20	1.532561
C19	H43	1.092699
C19	H42	1.092667
C20	C21	1.523191
C20	H46	1.094456
C20	H45	1.094215
C21	C22	1.523840
C21	H47	1.096144
C21	H48	1.094291
C22	C23	1.523093
C22	H49	1.094551
C22	H50	1.094396
C23	H51	1.092135
C23	H52	1.092045
C23	H53	1.090803

Total SCF energy

	Value	Units
Total Energy	-968.85139564	Eh
Nuclear Repulsion	2026.59284236	Eh
Electronic Energy	-2995.44423801	Eh
One Electron Energy	-5340.55659901	Eh
Two Electron Energy	2345.11236100	Eh
Potential Energy	-1933.16741782	Eh
Kinetic Energy	964.31602218	Eh
Virial Ratio	2.00470320
Dispersion correction	-0.027205685	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	8.17379	-9.00580	-0.83200
y	13.04116	-12.50304	0.53812
z	4.98536	-4.80291	0.18245
μ [Debye]			2.56091

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.85139564	Eh
Final Single Point Energy	-968.88093673
Nuclear Repulsion	2026.59284236	Eh
Zero point vibrational energy	0.47347079	Eh
Dispersion correction	-0.027205685	Eh


Total enthalpy	-968.38377708	Eh
Final Gibbs free energy	-968.45577246	Eh

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