B10

Title:	B10
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484528
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
B10
C	-0.813945	-3.558034	-0.356939
C	-0.063165	-3.232858	0.781672
C	0.628649	-2.040328	0.759675
C	0.581842	-1.177427	-0.368532
C	-0.188188	-1.547243	-1.500756
C	-0.878742	-2.734294	-1.484183
H	1.223124	-1.742359	1.617611
H	-0.225457	-0.907179	-2.372626
H	-1.469424	-3.038947	-2.339284
C	1.323379	0.001236	-0.321348
H	1.916177	0.167506	0.576362
H	2.337376	1.510819	-1.410872
H	0.899239	0.869557	-2.250260
C	0.468451	2.107737	-0.499394
C	-0.920239	2.007320	-0.547593
C	1.070791	3.085530	0.290646
C	-1.704471	2.912626	0.151707
H	-1.391272	1.232224	-1.143665
C	0.283921	3.985120	0.993526
H	2.152616	3.161238	0.333259
C	-1.102502	3.899814	0.923067
H	-2.784673	2.847221	0.096684
H	0.752045	4.758297	1.591220
H	-1.715408	4.605551	1.471619
C	1.332273	1.108063	-1.282568
H	-1.366395	-4.493308	-0.363459
C	-0.027390	-4.160963	1.965553
H	0.595607	-3.759189	2.764635
H	-1.033412	-4.317480	2.360799
H	0.372193	-5.135484	1.676537

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	C2	1.402086
C1	H26	1.086269
C1	C6	1.397650
C2	C27	1.504737
C2	C3	1.378847
C3	H7	1.085468
C3	C4	1.421140
C4	C10	1.393323
C4	C5	1.418323
C5	H8	1.082233
C5	C6	1.373401
C6	H9	1.083013
C10	H11	1.088549
C10	C25	1.465977
H12	C25	1.090370
H13	C25	1.086661
C14	C16	1.393935
C14	C25	1.535870
C14	C15	1.393150
C15	H18	1.085333
C15	C17	1.386946
C16	C19	1.386531
C16	H20	1.085308
C17	H22	1.083578
C17	C21	1.389929
C19	H23	1.083596
C19	C21	1.390831
C21	H24	1.083802
C27	H29	1.092153
C27	H28	1.089991
C27	H30	1.092194

Total SCF energy

	Value	Units
Total Energy	-580.77182810688248	Eh
Nuclear Repulsion	873.42582730874221	Eh
Electronic Energy	-1454.19766088406800	Eh
One Electron Energy	-2498.76543901726836	Eh
Two Electron Energy	1044.56777813320036	Eh
Potential Energy	-1158.61085642539592	Eh
Kinetic Energy	577.83902831851344	Eh
Virial Ratio	2.00507546158124

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.235140802	0.189367487	0.424508289
y	-4.239258535	2.969010201	-1.270248335
z	2.686652626	-2.844140721	-0.157488094
μ [Debye]			3.427697886

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-580.77182811	Eh
Dispersion correction	-0.0678129	Eh
Final Single Point Energy	-580.84085384	Eh
Nuclear Repulsion	873.42582731	Eh
Zero point vibrational energy	0.25692558	Eh


Total enthalpy	-580.56983649	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01799051	Eh
Rotational entropy	0.01537207	Eh
Translational entropy	0.01981914	Eh
Final entropy	0.05318171	Eh
Final Gibbs free energy	-580.6230182	Eh

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