CBD_28

Title:	CBD_28
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280522
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_28
O	0.953829	-0.827029	1.894987
O	0.208193	0.982057	-2.449696
C	2.872314	1.209114	0.081474
C	2.132673	0.057669	-0.643193
C	4.382906	0.990493	-0.012985
C	4.790062	-0.302500	0.679514
C	2.761343	-1.284515	-0.344006
C	0.651552	0.070888	-0.322746
C	3.932294	-1.468874	0.263761
C	2.440223	2.566139	-0.426257
C	0.148416	-0.338964	0.915970
C	-0.271781	0.573039	-1.239022
C	4.475761	-2.835006	0.557461
C	2.919165	2.990812	-1.785687
C	-2.099056	0.266561	0.298013
C	-1.203517	-0.241784	1.223194
C	-1.623329	0.670307	-0.943120
C	-3.571197	0.327161	0.608404
C	1.654622	3.342769	0.309631
C	-4.301938	-0.964692	0.236547
C	-5.793863	-0.913225	0.538139
C	-6.528535	-2.197839	0.173521
C	-8.020262	-2.136469	0.474575
H	2.596446	1.160238	1.139665
H	2.223270	0.217775	-1.719809
H	4.909125	1.839342	0.428954
H	4.681792	0.941197	-1.064113
H	4.735969	-0.186486	1.768491
H	5.835904	-0.536346	0.461354
H	2.187000	-2.152613	-0.657079
H	3.775230	-3.619263	0.273575
H	4.697384	-2.941755	1.622603
H	5.414277	-2.999887	0.022433
H	2.473505	3.941510	-2.074356
H	4.005031	3.107503	-1.805493
H	2.656095	2.251902	-2.545070
H	-1.533609	-0.570832	2.200497
H	-2.308035	1.072574	-1.683424
H	-3.711076	0.525557	1.674134
H	-4.024962	1.165049	0.072054
H	1.322969	4.311188	-0.045315
H	1.305727	3.028778	1.286089
H	-3.844141	-1.800264	0.774871
H	-4.147001	-1.169525	-0.827543
H	-5.942290	-0.701809	1.602943
H	-6.245252	-0.073072	-0.001511
H	1.812805	-1.061219	1.525011
H	-0.514058	1.337516	-2.966460
H	-6.078482	-3.035232	0.715389
H	-6.376635	-2.409611	-0.889352
H	-8.522501	-3.066970	0.207037
H	-8.199684	-1.956001	1.536596
H	-8.500609	-1.328384	-0.081276

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	1.358445
O1	H47	0.964141
O2	C12	1.365065
O2	H48	0.956579
C3	C4	1.548560
C3	C5	1.529250
C3	C10	1.511956
C3	H24	1.094651
C4	C8	1.515447
C4	C7	1.512017
C4	H25	1.092220
C5	C6	1.522223
C5	H27	1.093907
C5	H26	1.092136
C6	C9	1.506335
C6	H28	1.096474
C6	H29	1.093647
C7	C9	1.332102
C7	H30	1.086958
C8	C11	1.398407
C8	C12	1.394368
C9	C13	1.499311
C10	C14	1.502592
C10	C19	1.327349
C11	C16	1.389803
C12	C17	1.386976
C13	H32	1.093179
C13	H33	1.092819
C13	H31	1.089217
C14	H35	1.092298
C14	H36	1.091722
C14	H34	1.088930
C15	C18	1.505727
C15	C17	1.389150
C15	C16	1.384328
C16	H37	1.082753
C17	H38	1.085675
C18	C20	1.530080
C18	H40	1.093449
C18	H39	1.093027
C19	H41	1.083428
C19	H42	1.083415
C20	C21	1.522973
C20	H44	1.094646
C20	H43	1.094327
C21	C22	1.524114
C21	H46	1.095824
C21	H45	1.095689
C22	C23	1.523039
C22	H50	1.094358
C22	H49	1.094256
C23	H53	1.092110
C23	H52	1.092085
C23	H51	1.090712

Total SCF energy

	Value	Units
Total Energy	-968.83466549	Eh
Nuclear Repulsion	1963.49876143	Eh
Electronic Energy	-2932.33342692	Eh
One Electron Energy	-5215.10764499	Eh
Two Electron Energy	2282.77421806	Eh
Potential Energy	-1933.22274903	Eh
Kinetic Energy	964.38808354	Eh
Virial Ratio	2.00461078
Dispersion correction	-0.026552581	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.36288	14.59558	0.23270
y	-4.62274	4.57657	-0.04617
z	0.90101	-1.52782	-0.62681
μ [Debye]			1.70352

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-968.83466549	Eh
Final Single Point Energy	-968.86424973
Nuclear Repulsion	1963.49876143	Eh
Zero point vibrational energy	0.47063784	Eh
Dispersion correction	-0.026552581	Eh


Total enthalpy	-968.36819302	Eh
Final Gibbs free energy	-968.44419808	Eh

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