B24

Title:	B24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484543
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
B24
C	-0.202901	-2.115980	-0.013562
C	-0.065211	-1.432674	1.192817
C	0.524419	-0.185294	1.228174
C	0.980474	0.403942	0.044557
C	0.856946	-0.281441	-1.158415
C	0.262606	-1.536618	-1.180984
H	0.627299	0.335951	2.172780
H	1.232130	0.138316	-2.084269
C	1.609827	1.731346	0.120512
H	2.087205	1.966797	1.064328
H	2.710979	3.295355	-0.903152
H	1.668435	2.264345	-1.988525
C	0.599844	3.120584	-0.241839
C	-0.676095	2.810844	-0.764804
C	0.734720	4.148027	0.719615
C	-1.774621	3.529085	-0.357569
H	-0.782390	2.000591	-1.476907
C	-0.372044	4.853511	1.133168
H	1.716424	4.378997	1.120666
C	-1.620594	4.543468	0.591799
H	-2.754493	3.305300	-0.760427
H	-0.276276	5.642508	1.868507
H	-2.493197	5.097702	0.920636
C	1.884273	2.600807	-0.982677
H	-0.664687	-3.095786	-0.036304
C	-0.592937	-2.079682	2.456523
F	-0.265668	-1.371923	3.548630
F	-0.103397	-3.318089	2.601671
F	-1.932347	-2.173081	2.414398
C	0.160018	-2.258000	-2.508305
F	-0.342954	-1.436341	-3.451255
F	-0.628111	-3.333540	-2.434376
F	1.371128	-2.653866	-2.930802

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	1.393275
C1	H25	1.083413
C1	C6	1.383919
C2	C3	1.380170
C2	C26	1.514618
C3	H7	1.083772
C3	C4	1.398619
C4	C9	1.471005
C4	C5	1.390018
C5	H8	1.083589
C5	C6	1.388963
C6	C30	1.514166
C9	C13	1.755376
C9	H10	1.083566
C9	C24	1.431191
H11	C24	1.082665
H12	C24	1.082369
C13	C15	1.413586
C13	C24	1.571231
C13	C14	1.413312
C14	H17	1.083928
C14	C16	1.374216
C15	H19	1.085326
C15	C18	1.376103
C16	C20	1.397854
C16	H21	1.082831
C18	C20	1.395738
C18	H22	1.082779
C20	H23	1.084779
C26	F29	1.343323
C26	F27	1.341911
C26	F28	1.339541
C30	F33	1.342386
C30	F31	1.348058
C30	F32	1.335440

Total SCF energy

	Value	Units
Total Energy	-1215.82832428441225	Eh
Nuclear Repulsion	1815.32958214457130	Eh
Electronic Energy	-3031.15794809950376	Eh
One Electron Energy	-5255.72815814687237	Eh
Two Electron Energy	2224.57021004736862	Eh
Potential Energy	-2427.12172058879150	Eh
Kinetic Energy	1211.29339630437948	Eh
Virial Ratio	2.00374387245391

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.722674351	-3.908009654	0.814664697
y	37.473552586	-31.909565705	5.563986881
z	0.159950058	-0.031661189	0.128288870
μ [Debye]			14.297040221

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.82832428	Eh
Dispersion correction	-0.07699594	Eh
Final Single Point Energy	-1215.90530673	Eh
Nuclear Repulsion	1815.32958214	Eh
Zero point vibrational energy	0.23850471	Eh


Total enthalpy	-1215.64732137	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.02831357	Eh
Rotational entropy	0.01656721	Eh
Translational entropy	0.02050636	Eh
Final entropy	0.06538715	Eh
Final Gibbs free energy	-1215.71270852	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License