CBD_1

Title:	CBD_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280525
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
CBD_1
O	0.963892	-1.814850	1.419972
O	0.097819	0.477321	-2.666479
C	1.965770	1.192706	0.436794
C	1.949881	0.054456	-0.613806
C	3.401779	1.670704	0.653588
C	4.270264	0.547660	1.203915
C	3.078274	-0.925819	-0.389456
C	0.597421	-0.625972	-0.645660
C	4.110713	-0.735208	0.430389
C	1.014660	2.309749	0.070405
C	0.161834	-1.475180	0.377431
C	-0.315722	-0.346506	-1.659734
C	5.180469	-1.767808	0.623326
C	1.414736	3.232544	-1.045717
C	-2.027396	-1.670807	-0.605720
C	-1.128060	-1.988627	0.399323
C	-1.605200	-0.859574	-1.649497
C	-3.456126	-2.143251	-0.525453
C	-0.140611	2.448870	0.709700
C	-4.264258	-1.387733	0.536927
C	-4.341090	0.114726	0.296373
C	-5.141702	0.855601	1.360115
C	-5.190551	2.358931	1.120216
H	1.612406	0.768685	1.382014
H	2.104294	0.497086	-1.600281
H	3.411212	2.524668	1.334374
H	3.821899	2.014637	-0.296112
H	4.031996	0.362444	2.258006
H	5.323680	0.841210	1.188861
H	3.016839	-1.852127	-0.954846
H	4.964115	-2.682481	0.072910
H	5.287431	-2.020779	1.681399
H	6.149041	-1.385992	0.291082
H	2.306308	3.807171	-0.784959
H	1.641040	2.674137	-1.956262
H	0.615386	3.936128	-1.273215
H	-1.411195	-2.630441	1.224162
H	-2.292273	-0.602162	-2.449218
H	-3.935413	-2.020943	-1.500162
H	-3.475605	-3.211215	-0.296676
H	-0.842462	3.231615	0.447327
H	-0.428434	1.774855	1.507867
H	-3.819455	-1.571467	1.519771
H	-5.275021	-1.805292	0.573138
H	-3.328876	0.528854	0.257112
H	-4.783935	0.303522	-0.688774
H	1.878943	-1.590678	1.214911
H	-0.631835	0.623265	-3.267670
H	-4.701489	0.655947	2.341945
H	-6.159633	0.455008	1.397100
H	-5.655047	2.588610	0.158763
H	-5.761004	2.872401	1.895244
H	-4.185050	2.785184	1.109260

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	C11	1.358516
O1	H47	0.964169
O2	C12	1.365006
O2	H48	0.956622
C3	C4	1.549073
C3	C5	1.528922
C3	C10	1.512163
C3	H24	1.094578
C4	C8	1.514313
C4	C7	1.511470
C4	H25	1.092199
C5	C6	1.522614
C5	H27	1.093947
C5	H26	1.092160
C6	C9	1.506502
C6	H28	1.096442
C6	H29	1.093656
C7	C9	1.332069
C7	H30	1.086962
C8	C11	1.399145
C8	C12	1.392938
C9	C13	1.499288
C10	C14	1.502445
C10	C19	1.327669
C11	C16	1.388500
C12	C17	1.387839
C13	H32	1.093139
C13	H33	1.092841
C13	H31	1.089217
C14	H34	1.092287
C14	H35	1.091844
C14	H36	1.088920
C15	C18	1.506956
C15	C17	1.387739
C15	C16	1.385614
C16	H37	1.082797
C17	H38	1.085304
C18	C20	1.533798
C18	H39	1.093038
C18	H40	1.092367
C19	H42	1.083609
C19	H41	1.083570
C20	C21	1.523533
C20	H43	1.094345
C20	H44	1.094216
C21	C22	1.523621
C21	H46	1.096481
C21	H45	1.094359
C22	C23	1.523135
C22	H50	1.094544
C22	H49	1.094367
C23	H51	1.092200
C23	H53	1.092174
C23	H52	1.090750

Total SCF energy

	Value	Units
Total Energy	-968.83349346	Eh
Nuclear Repulsion	2033.81032776	Eh
Electronic Energy	-3002.64382121	Eh
One Electron Energy	-5355.71855301	Eh
Two Electron Energy	2353.07473180	Eh
Potential Energy	-1933.22773330	Eh
Kinetic Energy	964.39423984	Eh
Virial Ratio	2.00460315
Dispersion correction	-0.028409215	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.92723	10.24383	0.31660
y	11.03831	-10.73637	0.30194
z	6.35693	-6.83154	-0.47461
μ [Debye]			1.64071

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.83349346	Eh
Final Single Point Energy	-968.86530156
Nuclear Repulsion	2033.81032776	Eh
Zero point vibrational energy	0.47090475	Eh
Dispersion correction	-0.028409215	Eh


Total enthalpy	-968.36918555	Eh
Final Gibbs free energy	-968.44442438	Eh

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