B8

Title:	B8
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484549
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H13
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

29
B8
C	-0.184086	-3.347006	0.124211
C	0.424718	-2.800889	1.269062
C	0.962301	-1.542492	1.209608
C	0.911151	-0.784821	0.005890
C	0.293183	-1.357656	-1.141624
C	-0.242856	-2.613720	-1.081108
H	0.459280	-3.382791	2.180936
H	1.432619	-1.107969	2.085094
H	0.251580	-0.802638	-2.069959
H	-0.712064	-3.062674	-1.947095
C	1.482875	0.480193	-0.000757
H	1.957360	0.805010	0.923457
H	2.404830	1.997483	-1.155190
H	1.137085	1.107506	-2.035559
C	0.402829	2.455082	-0.480549
C	-0.954221	2.172889	-0.619297
C	0.811133	3.584319	0.226289
C	-1.900053	3.040298	-0.092926
H	-1.275340	1.283495	-1.152433
C	-0.136757	4.446832	0.756394
H	1.868064	3.803660	0.339015
C	-1.491285	4.175942	0.596186
H	-2.955585	2.829991	-0.218882
H	0.181302	5.335308	1.289040
H	-2.230127	4.852653	1.009429
C	1.442831	1.491088	-1.065472
C	-0.744988	-4.654244	0.177834
C	-1.217568	-5.755599	0.222048
H	-1.637971	-6.737126	0.262084

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	C27	1.423502
C1	C6	1.412075
C1	C2	1.406972
C2	C3	1.369706
C2	H7	1.082275
C3	H8	1.084659
C3	C4	1.423242
C4	C11	1.388227
C4	C5	1.423662
C5	H9	1.082396
C5	C6	1.367003
C6	H10	1.082428
C11	H12	1.088491
C11	C26	1.468717
H13	C26	1.090838
H14	C26	1.087053
C15	C17	1.393380
C15	C26	1.533957
C15	C16	1.393007
C16	C18	1.387106
C16	H19	1.085529
C17	H21	1.085321
C17	C20	1.386880
C18	C22	1.389840
C18	H23	1.083624
C20	H24	1.083634
C20	C22	1.390609
C22	H25	1.083787
C27	C28	1.199279
C28	H29	1.068521

Total SCF energy

	Value	Units
Total Energy	-617.61296172579307	Eh
Nuclear Repulsion	910.92104239790535	Eh
Electronic Energy	-1528.53403417947425	Eh
One Electron Energy	-2622.55401473266056	Eh
Two Electron Energy	1094.01998055318631	Eh
Potential Energy	-1232.17051846972754	Eh
Kinetic Energy	614.55755674393447	Eh
Virial Ratio	2.00497171493269

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.874271847	-0.236967961	0.637303885
y	6.800020441	-7.849207690	-1.049187249
z	-0.505908077	0.586373640	0.080465563
μ [Debye]			3.126953777

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-617.61296173	Eh
Dispersion correction	-0.06876911	Eh
Final Single Point Energy	-617.68308098	Eh
Nuclear Repulsion	910.9210424	Eh
Zero point vibrational energy	0.23838962	Eh


Total enthalpy	-617.43032874	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0184318	Eh
Rotational entropy	0.01556229	Eh
Translational entropy	0.01988983	Eh
Final entropy	0.05388392	Eh
Final Gibbs free energy	-617.48421266	Eh

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