CBN_70

Title:	CBN_70
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280474
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_70
O	-0.691749	2.014145	-0.172300
O	0.300948	-2.567801	-1.008231
C	-1.597690	1.677286	0.895844
C	-2.364488	0.427747	0.508485
C	-1.695049	-0.566312	-0.216364
C	-0.296617	-0.301850	-0.609652
C	0.135129	1.031882	-0.598676
C	-0.794667	1.444343	2.176871
C	-2.474223	2.911330	1.029720
C	2.298381	0.457836	-1.462486
C	3.701128	0.849344	-1.843616
C	1.391097	1.415413	-1.037795
C	-3.686007	0.229089	0.876987
C	0.642521	-1.250573	-1.028669
C	-2.395065	-1.716774	-0.579992
C	4.575453	1.280529	-0.657200
C	1.912053	-0.874291	-1.449668
C	-3.720505	-1.913975	-0.217739
C	4.769000	0.216469	0.428876
C	-4.357153	-0.930065	0.527362
C	3.707418	0.211080	1.527708
C	-4.455504	-3.152902	-0.651880
C	3.957708	-0.866430	2.573944
H	-0.203296	2.329376	2.415089
H	-1.472240	1.236435	3.005033
H	-0.122220	0.592856	2.070802
H	-3.074643	3.056476	0.132610
H	-3.136004	2.834667	1.891062
H	-1.837680	3.784522	1.168483
H	4.183411	0.009875	-2.350629
H	3.661191	1.669154	-2.565091
H	1.651595	2.465366	-1.002597
H	-4.208714	0.985977	1.447071
H	-1.895619	-2.477080	-1.160523
H	4.155436	2.185115	-0.207219
H	5.549776	1.567736	-1.059629
H	2.614207	-1.642282	-1.759079
H	4.813365	-0.775091	-0.036509
H	5.744914	0.365301	0.900711
H	-5.388633	-1.065139	0.831974
H	2.716242	0.072313	1.092633
H	3.692387	1.194760	2.007266
H	-5.194318	-3.456190	0.090195
H	-4.985684	-2.980099	-1.591085
H	-3.770097	-3.985195	-0.809368
H	1.054898	-3.085743	-1.290235
H	3.200912	-0.844311	3.359063
H	3.936544	-1.861269	2.123276
H	4.933791	-0.741185	3.048336

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	C3	1.440533
O1	C7	1.352910
O2	C14	1.360948
O2	H46	0.957199
C3	C8	1.529751
C3	C9	1.519571
C3	C4	1.516369
C4	C5	1.400610
C4	C13	1.386244
C5	C6	1.476559
C5	C15	1.394923
C6	C7	1.401915
C6	C14	1.399154
C7	C12	1.384694
C8	H24	1.090757
C8	H26	1.090168
C8	H25	1.090038
C9	H29	1.089452
C9	H27	1.089210
C9	H28	1.088918
C10	C11	1.505403
C10	C17	1.387075
C10	C12	1.385814
C11	C16	1.535561
C11	H30	1.092871
C11	H31	1.092799
C12	H32	1.082358
C13	C20	1.384309
C13	H33	1.082173
C14	C17	1.389439
C15	C18	1.388131
C15	H34	1.079133
C16	C19	1.532725
C16	H35	1.094154
C16	H36	1.092585
C17	H37	1.085618
C18	C22	1.504540
C18	C20	1.388731
C19	C21	1.527880
C19	H38	1.096240
C19	H39	1.094161
C20	H40	1.083967
C21	C23	1.522591
C21	H42	1.094453
C21	H41	1.091319
C22	H44	1.092272
C22	H43	1.090186
C22	H45	1.089632
C23	H49	1.092461
C23	H48	1.092362
C23	H47	1.090707

Total SCF energy

	Value	Units
Total Energy	-966.45315561	Eh
Nuclear Repulsion	1973.99988396	Eh
Electronic Energy	-2940.45303957	Eh
One Electron Energy	-5233.33757157	Eh
Two Electron Energy	2292.88453200	Eh
Potential Energy	-1928.39091790	Eh
Kinetic Energy	961.93776230	Eh
Virial Ratio	2.00469406
Dispersion correction	-0.024885816	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	15.46614	-15.09826	0.36788
y	1.37504	-1.73674	-0.36170
z	11.38014	-11.26528	0.11487
μ [Debye]			1.34345

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45315561	Eh
Final Single Point Energy	-966.47804149
Nuclear Repulsion	1973.99988396	Eh
Zero point vibrational energy	0.42583332	Eh
Dispersion correction	-0.024885816	Eh


Total enthalpy	-966.02873198	Eh
Final Gibbs free energy	-966.10050484	Eh

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