/fia Fbc6f5_-1_1

Title:	/fia Fbc6f5_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4548
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C18BF16
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

35
/fia Fbc6f5_-1_1
B	1.394925	-2.012703	-0.281433
C	2.910706	-1.485197	0.107457
C	3.577535	-1.664814	1.319132
C	3.592579	-0.680521	-0.811622
C	4.834269	-1.120717	1.599837
C	4.843986	-0.116149	-0.579813
C	5.474941	-0.340880	0.642748
F	3.028664	-2.392018	2.328612
F	3.043908	-0.424142	-2.028495
F	5.428975	-1.332637	2.794737
F	5.455600	0.638649	-1.518741
F	6.684526	0.195685	0.894630
C	0.717741	-2.998889	0.856841
C	-0.396626	-2.680557	1.634339
C	1.214497	-4.288681	1.058744
C	-0.985948	-3.572992	2.534951
C	0.664689	-5.211535	1.943543
C	-0.454365	-4.849236	2.691232
F	-0.979982	-1.456094	1.568816
F	2.324245	-4.695163	0.384440
F	-2.067426	-3.209729	3.260474
F	1.202618	-6.442019	2.095147
F	-1.007970	-5.720765	3.557603
C	1.336619	-2.870450	-1.702372
C	2.408951	-3.469225	-2.364778
C	0.094343	-3.079215	-2.309210
C	2.280023	-4.196111	-3.549387
C	-0.085005	-3.794896	-3.492804
C	1.021979	-4.358051	-4.122931
F	3.673673	-3.384226	-1.873981
F	-1.038864	-2.592630	-1.738485
F	3.360320	-4.748041	-4.145752
F	-1.314431	-3.956490	-4.030422
F	0.876870	-5.053546	-5.267894
F	0.613707	-0.813514	-0.455482

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	1.660782
B1	C2	1.651390
B1	C13	1.651305
B1	F35	1.441752
C2	C4	1.398986
C2	C3	1.394661
C3	C5	1.397933
C3	F8	1.359829
C4	C6	1.392218
C4	F9	1.359246
C5	C7	1.390908
C5	F10	1.351433
C6	C7	1.394010
C6	F11	1.351065
C7	F12	1.347012
C13	C15	1.396816
C13	C14	1.395583
C14	C16	1.398157
C14	F19	1.357905
C15	C17	1.391696
C15	F20	1.360681
C16	C18	1.391331
C16	F21	1.352013
C17	C18	1.393765
C17	F22	1.351459
C18	F23	1.347828
C24	C26	1.398243
C24	C25	1.395424
C25	C27	1.395810
C25	F30	1.359275
C26	C28	1.394726
C26	F31	1.358915
C27	C29	1.392068
C27	F32	1.351784
C28	C29	1.392701
C28	F33	1.351530
C29	F34	1.347483

Solvation input


CPCM Dielectric	-0.06847710Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-2307.97916148	Eh
Nuclear Repulsion	4366.53318216	Eh
Electronic Energy	-6674.51234364	Eh
One Electron Energy	-11927.12704148	Eh
Two Electron Energy	5252.61469784	Eh
Potential Energy	-4624.36712340	Eh
Kinetic Energy	2316.38796192	Eh
Virial Ratio	1.99636987

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	0.22836	0.43083	0.65919
y	-0.26219	-0.65392	-0.91611
z	0.06276	0.01565	0.07841
μ [Debye]			2.87564

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2307.97916148	Eh
CPCM Dielectric	-0.0684771	Eh
Nuclear Repulsion	4366.53318216	Eh

Report data

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