B15

Title:	B15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484533
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C14H10F3
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

27
B15
C	-0.478718	-2.972346	0.006494
C	-0.337661	-2.424105	1.284408
C	0.284509	-1.213238	1.450240
C	0.780989	-0.521751	0.319884
C	0.640700	-1.079192	-0.973768
C	0.017415	-2.288616	-1.113971
H	0.383773	-0.800234	2.447287
H	1.022900	-0.586095	-1.857527
C	1.428415	0.704813	0.536188
H	1.553752	1.009239	1.572715
H	2.787394	2.184723	-0.169762
H	1.937738	1.304028	-1.476992
C	0.657939	2.609891	-0.263846
C	-0.515385	2.388348	-0.985507
C	0.726308	3.653136	0.661935
C	-1.593007	3.244550	-0.827970
H	-0.579887	1.561105	-1.684636
C	-0.356793	4.502057	0.821892
H	1.636019	3.818441	1.230406
C	-1.514011	4.298668	0.076541
H	-2.495558	3.090183	-1.407092
H	-0.297960	5.326173	1.522720
H	-2.359903	4.964403	0.202802
C	1.868945	1.676818	-0.459202
F	-0.816500	-3.101249	2.316384
F	-1.068325	-4.127918	-0.148100
F	-0.133672	-2.852121	-2.302881

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	C6	1.403238
C1	C2	1.397687
C1	F26	1.306477
C2	F25	1.323928
C2	C3	1.371421
C3	H7	1.083757
C3	C4	1.415045
C4	C9	1.403712
C4	C5	1.415612
C5	C6	1.367789
C5	H8	1.081782
C6	F27	1.324338
C9	H10	1.087554
C9	C24	1.459336
H11	C24	1.088711
H12	C24	1.086095
C13	C24	1.541209
C13	C15	1.396462
C13	C14	1.395194
C14	C16	1.385341
C14	H17	1.085022
C15	H19	1.085384
C15	C18	1.385410
C16	C20	1.391239
C16	H21	1.083425
C18	H22	1.083415
C18	C20	1.391427
C20	H23	1.083826

Total SCF energy

	Value	Units
Total Energy	-839.23547664233615	Eh
Nuclear Repulsion	1117.34908629709480	Eh
Electronic Energy	-1956.58458307075512	Eh
One Electron Energy	-3345.68322060679156	Eh
Two Electron Energy	1389.09863753603645	Eh
Potential Energy	-1674.99835589087252	Eh
Kinetic Energy	835.76287924853648	Eh
Virial Ratio	2.00415500314745

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	5.668782213	-4.463479938	1.205302274
y	30.376586345	-28.599992289	1.776594056
z	0.362373893	0.046959854	0.409333747
μ [Debye]			5.555206455

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-839.23547664	Eh
Dispersion correction	-0.06400034	Eh
Final Single Point Energy	-839.30063243	Eh
Nuclear Repulsion	1117.3490863	Eh
Zero point vibrational energy	0.20462184	Eh


Total enthalpy	-839.08125237	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.01900261	Eh
Rotational entropy	0.01578203	Eh
Translational entropy	0.0200827	Eh
Final entropy	0.05486734	Eh
Final Gibbs free energy	-839.13611971	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License