/fia Fbch33_-1_1

Title:	/fia Fbch33_-1_1
Browse item:	https://iochem.udg.edu:8443/browse/handle/100/4557
Program:	Orca 5.0.2 - RELEASE
Author:	Martins, Frederico
Formula:	C3H9BF
Calculation type:	Geometry optimization
Method:	DFT ( BP86 )

JOB |

Atomic coordinates [Å]

14
/fia Fbch33_-1_1
B	0.070815	0.040140	0.399797
C	0.595982	1.225296	1.404773
H	0.127648	1.165630	2.405759
H	1.690997	1.187110	1.560432
H	0.369429	2.234104	1.012048
C	-1.561176	0.057617	0.238161
H	-1.929176	-0.768813	-0.399444
H	-2.078552	-0.035341	1.212083
H	-1.924863	0.994965	-0.222131
C	0.830794	0.095437	-1.052332
H	1.931326	0.039327	-0.949387
H	0.529218	-0.737609	-1.715737
H	0.614500	1.029260	-1.604013
F	0.440356	-1.282925	1.042300

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	C2	1.640235
B1	C6	1.640069
B1	C10	1.639910
B1	F14	1.516533
C2	H3	1.106738
C2	H4	1.106682
C2	H5	1.106008
C6	H7	1.106775
C6	H8	1.106726
C6	H9	1.105784
C10	H12	1.106806
C10	H11	1.106760
C10	H13	1.105966

Solvation input


CPCM Dielectric	-0.07507477Eh
Parameters:
Epsilon	9.0800
Refrac	1.4240
Epsilon function type	CPCM
Radii (Å):
B	2.3040
C	2.0400
H	1.3200
F	1.7640

Total SCF energy

	Value	Units
Total Energy	-244.66310757	Eh
Nuclear Repulsion	186.03127300	Eh
Electronic Energy	-430.69438057	Eh
One Electron Energy	-710.81166886	Eh
Two Electron Energy	280.11728829	Eh
Potential Energy	-489.04952310	Eh
Kinetic Energy	244.38641553	Eh
Virial Ratio	2.00113219

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.70715	1.56877	-0.13839
y	6.15277	-5.65575	0.49702
z	-2.98436	2.74176	-0.24260
μ [Debye]			1.44912

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-244.66310757	Eh
Final Single Point Energy	-244.72037926
CPCM Dielectric	-0.07507477	Eh
Nuclear Repulsion	186.031273	Eh

Report data

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