B3

Title:	B3
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484544
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C15H12F3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

30
B3
C	-0.856926	-2.469120	-1.162794
C	-0.078128	-2.276722	-0.020551
C	0.646823	-1.117647	0.125036
C	0.594908	-0.122803	-0.879772
C	-0.197251	-0.335537	-2.031965
C	-0.914268	-1.503244	-2.167373
H	1.254514	-0.959917	1.008459
H	-0.231561	0.410224	-2.816092
H	-1.517353	-1.678489	-3.049378
C	1.373423	1.034351	-0.697686
H	2.017640	1.050328	0.178771
H	2.337662	2.730131	-1.555969
H	0.884546	2.191735	-2.456788
C	0.479565	3.024684	-0.466902
C	-0.910770	2.937088	-0.544249
C	1.080569	3.770449	0.549652
C	-1.696332	3.643913	0.351379
H	-1.378353	2.332329	-1.314206
C	0.290871	4.469131	1.448107
H	2.162369	3.828035	0.616231
C	-1.095561	4.407130	1.347504
H	-2.776209	3.597817	0.277250
H	0.754731	5.066446	2.223878
H	-1.711488	4.954431	2.051652
C	1.356861	2.263923	-1.481692
H	-1.422389	-3.389163	-1.269573
C	-0.053435	-3.362334	1.036811
F	0.729596	-3.024115	2.069401
F	0.405210	-4.511614	0.521782
F	-1.289339	-3.588698	1.505445

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	1.395802
C1	H26	1.085186
C1	C6	1.394770
C2	C27	1.515644
C2	C3	1.374847
C3	C4	1.414938
C3	H7	1.083791
C4	C10	1.406501
C4	C5	1.414327
C5	H8	1.082678
C5	C6	1.376949
C6	H9	1.082754
C10	H11	1.087864
C10	C25	1.458351
H12	C25	1.088502
H13	C25	1.085866
C14	C16	1.396694
C14	C25	1.542143
C14	C15	1.395237
C15	H18	1.084989
C15	C17	1.385229
C16	C19	1.385280
C16	H20	1.085376
C17	H22	1.083399
C17	C21	1.391291
C19	H23	1.083408
C19	C21	1.391459
C21	H24	1.083849
C27	F30	1.341013
C27	F28	1.339318
C27	F29	1.340319

Total SCF energy

	Value	Units
Total Energy	-878.62326916417351	Eh
Nuclear Repulsion	1237.01226924353909	Eh
Electronic Energy	-2115.63555788197573	Eh
One Electron Energy	-3636.91579618604101	Eh
Two Electron Energy	1521.28023830406505	Eh
Potential Energy	-1753.53910280390164	Eh
Kinetic Energy	874.91583363972802	Eh
Virial Ratio	2.00423747677422

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	0.572883647	-0.112149068	0.460734579
y	29.826610170	-27.569533694	2.257076476
z	-10.084814704	8.380354243	-1.704460461
μ [Debye]			7.283861799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-878.62326916	Eh
Dispersion correction	-0.06973415	Eh
Final Single Point Energy	-878.6942764	Eh
Nuclear Repulsion	1237.01226924	Eh
Zero point vibrational energy	0.23390544	Eh


Total enthalpy	-878.44452704	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02143416	Eh
Rotational entropy	0.01599015	Eh
Translational entropy	0.02016473	Eh
Final entropy	0.05758905	Eh
Final Gibbs free energy	-878.50211609	Eh

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