/8H2O/8h2O-BF3/water CONF143

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF143_orca
B	0.672638	-1.572573	0.706198
F	1.012105	-2.752635	1.353311
F	1.571535	-1.348762	-0.344818
F	-0.627748	-1.643540	0.206904
O	0.713503	-0.458237	1.693152
H	1.608730	-0.283210	2.127007
H	0.236479	0.502250	1.443924
H	-3.120449	1.810370	-2.464323
H	-2.917489	1.198859	-0.114949
O	-0.357704	1.665149	1.226824
H	-0.120259	1.990460	0.327342
O	2.975837	0.040325	2.836989
H	3.230348	-0.738542	3.345276
H	-1.333020	1.477739	1.168635
H	3.648448	0.109446	2.149722
O	-2.510174	1.430225	-1.824337
H	-2.207130	0.567434	-2.204529
O	-2.937110	1.080926	0.857947
H	-2.951164	0.126145	0.982772
O	-0.010633	2.399988	-1.377039
H	-0.943137	2.190028	-1.609773
H	0.111104	3.330730	-1.592068
O	1.066244	0.291719	-2.863332
H	1.458322	-0.246205	-2.166640
H	0.791290	1.105571	-2.399823
O	-1.440862	-0.855877	-2.721992
H	-0.538430	-0.494051	-2.862159
H	-1.362339	-1.346355	-1.896547

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	O5	1.489125
B1	F2	1.387998
B1	F3	1.400979
B1	F4	1.394753
O5	H6	1.010097
O5	H7	1.101000
H7	O10	1.323828
H8	O16	0.962563
H9	O18	0.980214
O10	H11	0.985533
O10	H14	0.994862
O12	H15	0.964116
O12	H13	0.964243
O16	H17	0.990348
O18	H19	0.963009
O20	H22	0.962984
O20	H21	0.983774
O23	H24	0.963570
O23	H25	0.976112
O26	H28	0.963376
O26	H27	0.982318

Solvation input


CPCM Dielectric	-0.07975452Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31450575	Eh
Nuclear Repulsion	929.20556373	Eh
Electronic Energy	-1863.52006949	Eh
One Electron Energy	-3146.76238852	Eh
Two Electron Energy	1283.24231903	Eh
Potential Energy	-1862.83035852	Eh
Kinetic Energy	928.51585276	Eh
Virial Ratio	2.00624508

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49237	6.91626	0.42390
y	18.57774	-15.84175	2.73600
z	-6.56374	6.49540	-0.06834
μ [Debye]			7.03946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31450575	Eh
Dispersion correction	-0.01122817	Eh
Final Single Point Energy	-934.22985805	Eh
CPCM Dielectric	-0.07975452	Eh
Nuclear Repulsion	929.20556373	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF143_orca
B	0.673068	-1.572767	0.705649
F	1.013520	-2.753020	1.351912
F	1.571065	-1.348213	-0.345997
F	-0.627584	-1.644428	0.207218
O	0.713766	-0.458560	1.692721
H	1.609155	-0.282598	2.125836
H	0.235860	0.501522	1.443872
H	-3.120182	1.811010	-2.463988
H	-2.918414	1.202506	-0.114427
O	-0.357459	1.664863	1.226943
H	-0.120991	1.989632	0.326986
O	2.975001	0.040997	2.836740
H	3.229514	-0.735882	3.347883
H	-1.332351	1.475017	1.169311
H	3.649343	0.109547	2.151127
O	-2.509793	1.430709	-1.824214
H	-2.208323	0.566980	-2.203637
O	-2.936835	1.080431	0.858050
H	-2.948994	0.125167	0.978864
O	-0.010255	2.399715	-1.377225
H	-0.943125	2.191115	-1.609662
H	0.112736	3.330414	-1.591605
O	1.066296	0.291035	-2.863438
H	1.457183	-0.247143	-2.166316
H	0.790085	1.104622	-2.400135
O	-1.441320	-0.855695	-2.721527
H	-0.538830	-0.493742	-2.861397
H	-1.363198	-1.345861	-1.895865

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	O5	1.489102
B1	F2	1.388006
B1	F3	1.400993
B1	F4	1.394727
O5	H6	1.010085
O5	H7	1.100944
H7	O10	1.323801
H8	O16	0.962556
H9	O18	0.980282
O10	H11	0.985553
O10	H14	0.994876
O12	H15	0.964107
O12	H13	0.964150
O16	H17	0.990391
O18	H19	0.962950
O20	H22	0.962957
O20	H21	0.983762
O23	H24	0.963539
O23	H25	0.976149
O26	H28	0.963371
O26	H27	0.982376

Solvation input


CPCM Dielectric	-0.07979404Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31453517	Eh
Nuclear Repulsion	929.24558819	Eh
Electronic Energy	-1863.56012336	Eh
One Electron Energy	-3146.84013693	Eh
Two Electron Energy	1283.28001357	Eh
Potential Energy	-1862.83126886	Eh
Kinetic Energy	928.51673369	Eh
Virial Ratio	2.00624415

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49701	6.91908	0.42207
y	18.58150	-15.84254	2.73896
z	-6.55578	6.49175	-0.06402
μ [Debye]			7.04593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31453517	Eh
Dispersion correction	-0.01122973	Eh
Final Single Point Energy	-934.2298698	Eh
CPCM Dielectric	-0.07979404	Eh
Nuclear Repulsion	929.24558819	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/water CONF143_orca
B	0.673068	-1.572767	0.705649
F	1.013520	-2.753020	1.351912
F	1.571065	-1.348213	-0.345997
F	-0.627584	-1.644428	0.207218
O	0.713766	-0.458560	1.692721
H	1.609155	-0.282598	2.125836
H	0.235860	0.501522	1.443872
H	-3.120182	1.811010	-2.463988
H	-2.918414	1.202506	-0.114427
O	-0.357459	1.664863	1.226943
H	-0.120991	1.989632	0.326986
O	2.975001	0.040997	2.836740
H	3.229514	-0.735882	3.347883
H	-1.332351	1.475017	1.169311
H	3.649343	0.109547	2.151127
O	-2.509793	1.430709	-1.824214
H	-2.208323	0.566980	-2.203637
O	-2.936835	1.080431	0.858050
H	-2.948994	0.125167	0.978864
O	-0.010255	2.399715	-1.377225
H	-0.943125	2.191115	-1.609662
H	0.112736	3.330414	-1.591605
O	1.066296	0.291035	-2.863438
H	1.457183	-0.247143	-2.166316
H	0.790085	1.104622	-2.400135
O	-1.441320	-0.855695	-2.721527
H	-0.538830	-0.493742	-2.861397
H	-1.363198	-1.345861	-1.895865

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	O5	1.489102
B1	F2	1.388006
B1	F3	1.400993
B1	F4	1.394727
O5	H6	1.010085
O5	H7	1.100944
H7	O10	1.323801
H8	O16	0.962556
H9	O18	0.980282
O10	H11	0.985553
O10	H14	0.994876
O12	H15	0.964107
O12	H13	0.964150
O16	H17	0.990391
O18	H19	0.962950
O20	H22	0.962957
O20	H21	0.983762
O23	H24	0.963539
O23	H25	0.976149
O26	H28	0.963371
O26	H27	0.982376

Solvation input


CPCM Dielectric	-0.07979363Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-934.31451938	Eh
Nuclear Repulsion	929.24558819	Eh
Electronic Energy	-1863.56010756	Eh
One Electron Energy	-3146.83995900	Eh
Two Electron Energy	1283.27985144	Eh
Potential Energy	-1862.83088388	Eh
Kinetic Energy	928.51636450	Eh
Virial Ratio	2.00624454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.49701	6.91919	0.42218
y	18.58150	-15.84249	2.73900
z	-6.55578	6.49175	-0.06403
μ [Debye]			7.04609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.31451938	Eh
Dispersion correction	-0.01122973	Eh
Final Single Point Energy	-934.229854	Eh
CPCM Dielectric	-0.07979363	Eh
Nuclear Repulsion	929.24558819	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/water CONF143_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495853
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results