SP_B1

Title:	SP_B1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484576
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H15
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
SP_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	-580.79722362834605	Eh
Nuclear Repulsion	870.41891622036587	Eh
Electronic Energy	-1451.21614332071704	Eh
One Electron Energy	-2492.81229101618237	Eh
Two Electron Energy	1041.59614769546533	Eh
Potential Energy	-1158.92080525690153	Eh
Kinetic Energy	578.12358162855548	Eh
Virial Ratio	2.00462468939990

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	-1.231521357	1.602421304	0.370899947
y	-5.386334203	3.632426027	-1.753908176
z	0.797729840	-1.052723773	-0.254993933
μ [Debye]			4.602537570

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.79722363	Eh
Dispersion correction	-0.06758261	Eh
Final Single Point Energy	-580.86480624	Eh
Nuclear Repulsion	870.41891622	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License