A24

Title:	A24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484519
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H11F6
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

33
A24
C	-0.540154	-2.168294	-0.236122
C	0.833055	-2.251741	-0.018509
C	1.526032	-1.193857	0.540734
C	0.840125	-0.034213	0.901020
C	-0.523723	0.061290	0.671040
C	-1.210623	-1.009829	0.110959
H	2.592935	-1.279029	0.710413
H	-1.067162	0.963772	0.931408
C	1.587740	1.156526	1.508840
H	1.037756	1.586390	2.342544
H	2.571547	0.831625	1.853442
H	2.429278	1.725441	-0.409014
C	1.038992	3.232914	0.091924
C	1.273273	3.880427	-1.155765
C	0.109917	3.802908	1.010299
C	0.606961	5.039577	-1.471572
H	1.981539	3.442443	-1.850923
C	-0.549774	4.958994	0.683424
H	-0.072115	3.327955	1.965891
C	-0.300908	5.571231	-0.553193
H	0.778627	5.536272	-2.418173
H	-1.257679	5.402850	1.372172
H	-0.828706	6.486180	-0.801994
C	1.734154	2.064422	0.357848
C	1.547481	-3.533410	-0.392808
F	2.879790	-3.408530	-0.285230
F	1.267674	-3.882465	-1.658399
F	1.163822	-4.544163	0.401118
H	-1.075215	-3.000355	-0.677016
C	-2.699836	-0.863983	-0.109215
F	-2.960461	0.214441	-0.877070
F	-3.339031	-0.677093	1.058948
F	-3.230933	-1.932835	-0.707425

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	H29	1.083053
C1	C6	1.382764
C1	C2	1.392847
C2	C25	1.514325
C2	C3	1.382783
C3	H7	1.083664
C3	C4	1.394650
C4	C9	1.531742
C4	C5	1.386396
C5	H8	1.085169
C5	C6	1.390258
C6	C30	1.512449
C9	H11	1.091873
C9	C24	1.473260
C9	H10	1.087349
H12	C24	1.089120
C13	C24	1.385402
C13	C14	1.425092
C13	C15	1.425302
C14	H17	1.084765
C14	C16	1.373803
C15	C18	1.370611
C15	H19	1.082530
C16	H21	1.082695
C16	C20	1.396532
C18	H22	1.082826
C18	C20	1.402138
C20	H23	1.085175
C25	F28	1.341318
C25	F26	1.342466
C25	F27	1.342331
C30	F32	1.344657
C30	F31	1.349268
C30	F33	1.335052

Total SCF energy

	Value	Units
Total Energy	-1215.83673434049842	Eh
Nuclear Repulsion	1786.01763464618966	Eh
Electronic Energy	-3001.85443758282554	Eh
One Electron Energy	-5198.16247791249043	Eh
Two Electron Energy	2196.30804032966489	Eh
Potential Energy	-2427.14914389223804	Eh
Kinetic Energy	1211.31240955173962	Eh
Virial Ratio	2.00373506021492

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	10.706817783	-8.866292308	1.840525475
y	36.967330620	-30.908287900	6.059042720
z	4.942693738	-4.445232565	0.497461172
μ [Debye]			16.145320089

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.83673434	Eh
Dispersion correction	-0.07642897	Eh
Final Single Point Energy	-1215.91349047	Eh
Nuclear Repulsion	1786.01763465	Eh
Zero point vibrational energy	0.23871636	Eh


Total enthalpy	-1215.65517596	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02922977	Eh
Rotational entropy	0.0166446	Eh
Translational entropy	0.02050636	Eh
Final entropy	0.06638074	Eh
Final Gibbs free energy	-1215.7215567	Eh

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