/hia frq_Hbc6f5_-1_1

Title:	/hia frq_Hbc6f5_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4546
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C18HBF15
Calculation type:	Single point Minimum
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

35
/hia frq_Hbc6f5_-1_1
B	1.374204	-2.278623	-0.348857
C	2.788872	-1.564332	0.039292
C	3.669745	-1.970891	1.042138
C	3.189303	-0.416070	-0.649728
C	4.846078	-1.291751	1.363788
C	4.355990	0.294054	-0.371497
C	5.193867	-0.147209	0.650827
F	3.427208	-3.100842	1.761036
F	2.423362	0.067099	-1.665067
F	5.659633	-1.736645	2.348487
F	4.685483	1.401319	-1.074621
F	6.327421	0.523197	0.942808
C	0.734801	-3.162713	0.864268
C	0.089773	-2.518428	1.923564
C	0.728739	-4.555626	0.947771
C	-0.533784	-3.183946	2.977926
C	0.114165	-5.268843	1.978105
C	-0.525243	-4.577198	3.003795
F	0.049877	-1.159288	1.968877
F	1.365472	-5.307455	0.009078
F	-1.147738	-2.501828	3.971295
F	0.141191	-6.621008	2.001473
F	-1.124693	-5.245369	4.010612
C	1.433468	-3.086126	-1.765925
C	2.577141	-3.630520	-2.351114
C	0.266420	-3.251117	-2.516921
C	2.585204	-4.269596	-3.591740
C	0.220423	-3.886084	-3.757255
C	1.395259	-4.398875	-4.303695
F	3.773460	-3.584992	-1.703883
F	-0.919517	-2.783388	-2.041615
F	3.728542	-4.777493	-4.105982
F	-0.942362	-4.010069	-4.436801
F	1.378666	-5.017414	-5.502365
H	0.589477	-1.364578	-0.530981

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	C24	1.632071
B1	C2	1.631612
B1	C13	1.631602
B1	H35	1.218378
C2	C4	1.397712
C2	C3	1.395323
C3	C5	1.395869
C3	F8	1.361039
C4	C6	1.393861
C4	F9	1.360526
C5	C7	1.392568
C5	F10	1.352566
C6	C7	1.393520
C6	F11	1.352400
C7	F12	1.348941
C13	C14	1.397595
C13	C15	1.395427
C14	C16	1.394065
C14	F19	1.360480
C15	C17	1.395696
C15	F20	1.360816
C16	C18	1.393518
C16	F21	1.352408
C17	C18	1.392571
C17	F22	1.352637
C18	F23	1.348879
C24	C26	1.397576
C24	C25	1.395277
C25	C27	1.395577
C25	F30	1.360941
C26	C28	1.394176
C26	F31	1.360563
C27	C29	1.392682
C27	F32	1.352637
C28	C29	1.393482
C28	F33	1.352488
C29	F34	1.348954

Solvation input


CPCM Dielectric	-0.04972940Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
F	1.7640
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-2210.00857526	Eh
Nuclear Repulsion	3833.93087900	Eh
Electronic Energy	-6043.93945425	Eh
One Electron Energy	-10722.92779438	Eh
Two Electron Energy	4678.98834013	Eh
Potential Energy	-4412.15711979	Eh
Kinetic Energy	2202.14854453	Eh
Virial Ratio	2.00356926

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.49931	1.81779	0.31848
y	1.76219	-2.13695	-0.37476
z	-0.32796	0.39862	0.07067
μ [Debye]			1.26292

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2210.00857526	Eh
CPCM Dielectric	-0.0497294	Eh
Nuclear Repulsion	3833.930879	Eh
Zero point vibrational energy	0.1561082	Eh

Report data

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