B1

Title:	B1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484527
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
B1
C	-0.339889	-3.640578	0.398303
C	0.907009	-3.150825	0.817968
C	1.353262	-1.932795	0.375586
C	0.562771	-1.148373	-0.511574
C	-0.702034	-1.656235	-0.928636
C	-1.134120	-2.872055	-0.479546
H	1.511724	-3.742724	1.494538
H	2.315455	-1.549790	0.698788
H	-1.320181	-1.081306	-1.606349
H	-2.094799	-3.260890	-0.797128
C	1.067052	0.066281	-0.943664
H	2.055769	0.341047	-0.580173
H	1.092081	1.488793	-2.506884
H	-0.504800	0.745736	-2.253189
C	0.102149	2.168285	-0.713013
C	-0.999566	2.025628	0.126918
C	0.950170	3.263556	-0.568456
C	-1.275316	2.994991	1.080587
H	-1.653532	1.164718	0.027538
C	0.675197	4.228735	0.389200
H	1.810650	3.375814	-1.220266
C	-0.437136	4.095485	1.212662
H	-2.143614	2.891632	1.720688
H	1.325371	5.090008	0.488263
H	-0.651774	4.852307	1.958141
C	0.401051	1.091594	-1.761162
C	-0.824875	-4.978499	0.852881
H	-1.884027	-4.939003	1.114767
H	-0.722216	-5.693156	0.029183
H	-0.253221	-5.351097	1.701796

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	1.493950
C1	C6	1.411400
C1	C2	1.403827
C2	C3	1.370562
C2	H7	1.083407
C3	H8	1.084881
C3	C4	1.423814
C4	C11	1.384336
C4	C5	1.425341
C5	H9	1.082564
C5	C6	1.366235
C6	H10	1.083953
C11	C26	1.470757
C11	H12	1.088661
H13	C26	1.091509
H14	C26	1.087324
C15	C26	1.532065
C15	C17	1.392715
C15	C16	1.392699
C16	C18	1.387511
C16	H19	1.085686
C17	C20	1.387186
C17	H21	1.085304
C18	H23	1.083676
C18	C22	1.389632
C20	H24	1.083665
C20	C22	1.390370
C22	H25	1.083784
C27	H30	1.089162
C27	H29	1.095332
C27	H28	1.091763

Total SCF energy

	Value	Units
Total Energy	-580.77669345320010	Eh
Nuclear Repulsion	866.77591109505295	Eh
Electronic Energy	-1447.55257144700499	Eh
One Electron Energy	-2485.58527287795414	Eh
Two Electron Energy	1038.03270143094915	Eh
Potential Energy	-1158.62210959125105	Eh
Kinetic Energy	577.84541613805084	Eh
Virial Ratio	2.00507277073294

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.231521357	1.605055949	0.373534592
y	-5.386334203	3.634333235	-1.752000968
z	0.797729840	-1.049629034	-0.251899194
μ [Debye]			4.598117982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.77669345	Eh
Dispersion correction	-0.06758261	Eh
Final Single Point Energy	-580.84547404	Eh
Nuclear Repulsion	866.7759111	Eh
Zero point vibrational energy	0.25674217	Eh


Total enthalpy	-580.57455008	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0184223	Eh
Rotational entropy	0.01536691	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.05360835	Eh
Final Gibbs free energy	-580.62815843	Eh

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