A15

Title:	A15
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484509
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
A15
C	-0.605807	-3.117296	0.129967
C	0.772648	-3.115836	-0.053883
C	1.534147	-2.000111	0.240977
C	0.904786	-0.866135	0.745153
C	-0.476313	-0.840148	0.917435
C	-1.215762	-1.969576	0.619823
H	2.607084	-2.049083	0.097494
H	-0.995293	0.033391	1.294331
C	1.720210	0.389328	1.065231
H	1.401611	0.847302	1.998276
H	2.778892	0.131403	1.129146
H	1.930596	0.850425	-1.043063
C	0.659655	2.336611	-0.242287
C	0.479136	2.899780	-1.537559
C	0.019328	2.941712	0.876711
C	-0.308008	4.013624	-1.706517
H	0.969368	2.435415	-2.386523
C	-0.763642	4.052768	0.696009
H	0.154348	2.530873	1.869139
C	-0.925616	4.583044	-0.591355
H	-0.450389	4.446384	-2.688715
H	-1.253789	4.523720	1.538943
H	-1.547395	5.462517	-0.723293
C	1.470367	1.216520	-0.126635
F	-2.535132	-1.969704	0.792981
F	-1.322436	-4.191472	-0.157377
F	1.352390	-4.217178	-0.519902

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	1.388980
C1	F26	1.322867
C1	C2	1.390662
C2	C3	1.382630
C2	F27	1.328995
C3	C4	1.391471
C3	H7	1.083596
C4	C9	1.530867
C4	C5	1.392046
C5	H8	1.083726
C5	C6	1.382377
C6	F25	1.330684
C9	C24	1.472146
C9	H10	1.087115
C9	H11	1.091521
H12	C24	1.088888
C13	C24	1.387528
C13	C14	1.423895
C13	C15	1.424192
C14	H17	1.084759
C14	C16	1.374333
C15	H19	1.082558
C15	C18	1.371182
C16	C20	1.396161
C16	H21	1.082713
C18	C20	1.401690
C18	H22	1.082856
C20	H23	1.085122

Total SCF energy

	Value	Units
Total Energy	-839.24044039397268	Eh
Nuclear Repulsion	1106.57195765735128	Eh
Electronic Energy	-1945.81238489802286	Eh
One Electron Energy	-3325.15906683254161	Eh
Two Electron Energy	1379.34668193451876	Eh
Potential Energy	-1675.01566856680461	Eh
Kinetic Energy	835.77522817283193	Eh
Virial Ratio	2.00414610544119

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	7.647054688	-6.367312191	1.279742497
y	29.082966703	-24.343759457	4.739207246
z	0.470734637	-0.689643624	-0.218908987
μ [Debye]			12.489968970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-839.24044039	Eh
Dispersion correction	-0.06341854	Eh
Final Single Point Energy	-839.30495437	Eh
Nuclear Repulsion	1106.57195766	Eh
Zero point vibrational energy	0.2047426	Eh


Total enthalpy	-839.08538253	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.019362	Eh
Rotational entropy	0.01580878	Eh
Translational entropy	0.0200827	Eh
Final entropy	0.05525348	Eh
Final Gibbs free energy	-839.14063601	Eh

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