CBN_1

Title:	CBN_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/280479
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian
Formula:	C21H26O2
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 )

JOB |

Atomic coordinates [Å]

49
CBN_1
O	-0.725506	1.910886	0.719543
O	-0.055832	-1.972984	-1.955637
C	-2.136349	1.933632	0.430650
C	-2.651645	0.508151	0.388047
C	-1.820870	-0.485891	-0.140801
C	-0.460096	-0.093007	-0.557239
C	0.046056	1.112888	-0.053927
C	-2.723920	2.758869	1.563490
C	-2.358671	2.627732	-0.913804
C	2.194651	0.765477	-1.066869
C	3.623979	1.189144	-1.285382
C	1.347069	1.531283	-0.282112
C	-3.925694	0.172170	0.823017
C	0.400882	-0.825875	-1.382025
C	-2.291249	-1.800029	-0.183237
C	4.502496	0.990207	-0.045224
C	1.701561	-0.404287	-1.626746
C	-3.563192	-2.137865	0.253832
C	4.626725	-0.463657	0.391780
C	-4.382588	-1.131261	0.751512
C	5.508536	-0.647517	1.620863
C	-4.041231	-3.563707	0.206753
C	5.624477	-2.102770	2.054757
H	-3.781404	2.959969	1.398910
H	-2.604490	2.245323	2.516635
H	-2.201495	3.713589	1.613661
H	-1.886630	2.072567	-1.724486
H	-3.426173	2.690218	-1.125547
H	-1.941737	3.635335	-0.889639
H	4.046388	0.626990	-2.122202
H	3.645913	2.242914	-1.572602
H	1.670693	2.468671	0.151805
H	-4.578326	0.935611	1.225932
H	-1.648467	-2.578246	-0.564447
H	4.095283	1.582091	0.780232
H	5.497663	1.394909	-0.252453
H	2.340620	-1.008064	-2.263662
H	3.631304	-0.868529	0.598509
H	5.030163	-1.058132	-0.436475
H	-5.383635	-1.368567	1.093409
H	5.103293	-0.051007	2.443898
H	6.505358	-0.244216	1.416580
H	-4.145384	-3.974623	1.212890
H	-5.016248	-3.636563	-0.277393
H	-3.344637	-4.196471	-0.341694
H	0.635798	-2.337282	-2.508032
H	4.644201	-2.518549	2.296709
H	6.054890	-2.716621	1.260504
H	6.257518	-2.209995	2.936444

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	1.440297
O1	C7	1.352910
O2	C14	1.361425
O2	H46	0.957186
C3	C9	1.529300
C3	C8	1.519731
C3	C4	1.516358
C4	C5	1.399281
C4	C13	1.387546
C5	C6	1.476308
C5	C15	1.396430
C6	C7	1.401319
C6	C14	1.399518
C7	C12	1.385553
C8	H26	1.089466
C8	H25	1.089256
C8	H24	1.088945
C9	H29	1.090725
C9	H28	1.090092
C9	H27	1.090062
C10	C11	1.506725
C10	C17	1.387425
C10	C12	1.385892
C11	C16	1.532762
C11	H30	1.093030
C11	H31	1.092432
C12	H32	1.082457
C13	C20	1.383039
C13	H33	1.082179
C14	C17	1.389025
C15	C18	1.386723
C15	H34	1.078940
C16	C19	1.523196
C16	H35	1.094316
C16	H36	1.094114
C17	H37	1.085636
C18	C22	1.504581
C18	C20	1.390089
C19	C21	1.523824
C19	H39	1.096435
C19	H38	1.094313
C20	H40	1.084114
C21	C23	1.522980
C21	H42	1.094549
C21	H41	1.094273
C22	H43	1.091793
C22	H44	1.091038
C22	H45	1.089233
C23	H48	1.092202
C23	H47	1.091950
C23	H49	1.090692

Total SCF energy

	Value	Units
Total Energy	-966.45671486	Eh
Nuclear Repulsion	1923.12150102	Eh
Electronic Energy	-2889.57821588	Eh
One Electron Energy	-5131.62679370	Eh
Two Electron Energy	2242.04857782	Eh
Potential Energy	-1928.39618047	Eh
Kinetic Energy	961.93946561	Eh
Virial Ratio	2.00469598
Dispersion correction	-0.022731825	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.19885	-17.99570	0.20315
y	-1.74849	1.57790	-0.17059
z	6.54070	-6.97918	-0.43847
μ [Debye]			1.30261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-966.45671486	Eh
Final Single Point Energy	-966.47944686
Nuclear Repulsion	1923.12150102	Eh
Zero point vibrational energy	0.42570427	Eh
Dispersion correction	-0.022731825	Eh


Total enthalpy	-966.03109615	Eh
Final Gibbs free energy	-966.10124777	Eh

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