SP_B24

Title:	SP_B24
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484592
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C16H11F6
Calculation type:	Single point
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

33
SP_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	-1215.86256675154982	Eh
Nuclear Repulsion	1824.57945444654820	Eh
Electronic Energy	-3040.44202304356895	Eh
One Electron Energy	-5274.42664292796053	Eh
Two Electron Energy	2233.98461988439158	Eh
Potential Energy	-2427.12661264486906	Eh
Kinetic Energy	1211.26404589331923	Eh
Virial Ratio	2.00379646442394

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.722674351	-3.901427646	0.821246705
y	37.473552586	-31.915498620	5.558053966
z	0.159950058	-0.035859566	0.124090493
μ [Debye]			14.284318707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.86256675	Eh
Dispersion correction	-0.07699594	Eh
Final Single Point Energy	-1215.93956269	Eh
Nuclear Repulsion	1824.57945445	Eh

Report data

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