/fia bph3

Title:	/fia bph3
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4590
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C18H15B
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

34
/fia bph3
B	2.253438	-3.535049	-0.253932
C	3.254832	-2.381646	0.075643
C	3.887985	-2.292496	1.335853
C	3.564272	-1.383686	-0.876028
C	4.795016	-1.272206	1.626701
C	4.445467	-0.342152	-0.581406
C	5.069856	-0.289198	0.669693
H	3.674945	-3.049257	2.093602
H	3.089304	-1.418554	-1.858599
H	5.284315	-1.236866	2.601905
H	4.653290	0.426676	-1.328028
H	5.769529	0.516861	0.898627
C	1.340591	-4.120831	0.870536
C	0.860256	-3.310224	1.923792
C	0.961512	-5.482284	0.876734
C	0.031655	-3.825571	2.921723
C	0.158980	-6.011944	1.888405
C	-0.314390	-5.181313	2.910173
H	1.129674	-2.252363	1.946851
H	1.319079	-6.138670	0.080817
H	-0.340989	-3.173850	3.714248
H	-0.104706	-7.071237	1.879615
H	-0.952184	-5.589868	3.696327
C	2.165989	-4.100441	-1.707950
C	3.303427	-4.153941	-2.544867
C	0.947299	-4.578520	-2.240380
C	3.233697	-4.672434	-3.838821
C	0.863035	-5.069118	-3.544289
C	2.009753	-5.124478	-4.344296
H	4.262214	-3.796694	-2.163735
H	0.047324	-4.547380	-1.622834
H	4.131098	-4.719157	-4.458636
H	-0.094489	-5.415414	-3.937870
H	1.949611	-5.519106	-5.360368

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	C2	1.562609
B1	C24	1.562525
B1	C13	1.562325
C2	C4	1.413278
C2	C3	1.413138
C3	C5	1.395811
C3	H8	1.091905
C4	C6	1.395743
C4	H9	1.091905
C5	C7	1.399180
C5	H10	1.091643
C6	C7	1.399255
C6	H11	1.091664
C7	H12	1.091643
C13	C15	1.413256
C13	C14	1.413207
C14	C16	1.395718
C14	H19	1.091873
C15	C17	1.395735
C15	H20	1.091870
C16	C18	1.399256
C16	H21	1.091650
C17	C18	1.399299
C17	H22	1.091654
C18	H23	1.091667
C24	C26	1.413240
C24	C25	1.413173
C25	C27	1.395713
C25	H30	1.091861
C26	C28	1.395695
C26	H31	1.091919
C27	C29	1.399245
C27	H32	1.091642
C28	C29	1.399299
C28	H33	1.091641
C29	H34	1.091673

Solvation input


CPCM Dielectric	-0.00815984Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
H	1.3200

Total SCF energy

	Value	Units
Total Energy	-720.06127549	Eh
Nuclear Repulsion	1211.79113285	Eh
Electronic Energy	-1931.85240834	Eh
One Electron Energy	-3377.88083265	Eh
Two Electron Energy	1446.02842431	Eh
Potential Energy	-1436.64561246	Eh
Kinetic Energy	716.58433698	Eh
Virial Ratio	2.00485210

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.00306	-0.00639	-0.00334
y	0.01070	-0.01272	-0.00202
z	-0.00274	0.00062	-0.00212
μ [Debye]			0.01128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-720.06127549	Eh
CPCM Dielectric	-0.00815984	Eh
Nuclear Repulsion	1211.79113285	Eh

Report data

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