/6H2O/6Agua-BF3/basicity/water CONF70

Title:	/6H2O/6Agua-BF3/basicity/water CONF70_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498330
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.240507	-0.317646	-0.881438
F	0.231842	-1.513938	-0.358795
F	-0.718381	0.501192	0.147577
F	0.836770	0.366262	-1.523454
O	-1.280856	-0.629611	-1.860981
H	-2.375156	-1.342765	-1.360992
H	2.194040	0.639900	-0.492743
H	1.648442	-0.790916	2.395857
H	4.039231	3.311160	1.093000
H	-4.124064	-0.639648	1.590883
O	2.889952	0.740110	0.194810
H	3.206224	1.732761	0.206776
O	-3.202482	-1.872945	-0.942967
H	-3.274090	-1.592090	0.059186
H	2.450980	0.505903	1.105274
H	-2.989898	-2.819024	-0.965837
O	3.650163	3.124495	0.229685
H	4.376735	3.228455	-0.396425
O	1.794527	0.163941	2.387029
H	0.907441	0.542991	2.342398
O	-3.307708	-1.135743	1.448941
H	-2.603905	-0.477948	1.524507
H	-1.623142	0.155112	-2.306819

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	F2	1.388303
B1	F3	1.399189
B1	O5	1.462584
B1	F4	1.428440
O5	H23	0.965257
H6	O13	1.067850
H7	O11	0.983394
H8	O19	0.966008
H9	O17	0.965158
H10	O21	0.965761
O11	H12	1.041886
O11	H15	1.037542
O13	H14	1.043225
O13	H16	0.969938
O17	H18	0.964743
O19	H20	0.965708
O21	H22	0.966304

Solvation input


CPCM Dielectric	-0.14828058Eh
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	-782.16263042	Eh
Nuclear Repulsion	659.47384058	Eh
Electronic Energy	-1441.63647100	Eh
One Electron Energy	-2384.63997624	Eh
Two Electron Energy	943.00350525	Eh
Potential Energy	-1559.38182219	Eh
Kinetic Energy	777.21919177	Eh
Virial Ratio	2.00636042

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.86287	-1.11294	-0.25007
y	3.49323	-2.13950	1.35373
z	7.50336	-5.59782	1.90554
μ [Debye]			5.97522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16263042	Eh
Dispersion correction	-0.00766582	Eh
Final Single Point Energy	-782.10087936	Eh
CPCM Dielectric	-0.14828058	Eh
Nuclear Repulsion	659.47384058	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.237285	-0.318862	-0.881337
F	0.232270	-1.516532	-0.359380
F	-0.713893	0.500876	0.148147
F	0.840551	0.363534	-1.522780
O	-1.279081	-0.628170	-1.860213
H	-2.371390	-1.343868	-1.360182
H	2.194568	0.638423	-0.494463
H	1.642669	-0.791154	2.391305
H	4.038447	3.311577	1.092174
H	-4.122919	-0.639277	1.594005
O	2.889661	0.741148	0.194204
H	3.199218	1.735656	0.207923
O	-3.200800	-1.870811	-0.942673
H	-3.274090	-1.589702	0.058964
H	2.449864	0.503740	1.103435
H	-2.993445	-2.817771	-0.966550
O	3.648493	3.126209	0.229007
H	4.376217	3.226178	-0.396706
O	1.791616	0.162855	2.385139
H	0.905700	0.544131	2.342783
O	-3.307872	-1.136056	1.449907
H	-2.603087	-0.479831	1.527031
H	-1.619961	0.157071	-2.306356

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	F2	1.388285
B1	F3	1.399630
B1	O5	1.462603
B1	F4	1.427881
O5	H23	0.965322
H6	O13	1.067663
H7	O11	0.983854
H8	O19	0.965586
H9	O17	0.965134
H10	O21	0.965326
O11	H12	1.041662
O11	H15	1.037538
O13	H14	1.042914
O13	H16	0.969690
O17	H18	0.964931
O19	H20	0.965408
O21	H22	0.966075

Solvation input


CPCM Dielectric	-0.14817545Eh
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	-782.16267692	Eh
Nuclear Repulsion	659.59787626	Eh
Electronic Energy	-1441.76055318	Eh
One Electron Energy	-2384.88078951	Eh
Two Electron Energy	943.12023633	Eh
Potential Energy	-1559.38537073	Eh
Kinetic Energy	777.22269381	Eh
Virial Ratio	2.00635594

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.83389	-1.09587	-0.26198
y	3.50263	-2.15291	1.34972
z	7.50137	-5.59807	1.90330
μ [Debye]			5.96804

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16267692	Eh
Dispersion correction	-0.00766831	Eh
Final Single Point Energy	-782.10090873	Eh
CPCM Dielectric	-0.14817545	Eh
Nuclear Repulsion	659.59787626	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.229712	-0.322016	-0.881455
F	0.235417	-1.522040	-0.360977
F	-0.703911	0.499572	0.148969
F	0.848711	0.357883	-1.521987
O	-1.274475	-0.626061	-1.858938
H	-2.368641	-1.338388	-1.359394
H	2.190194	0.642909	-0.496640
H	1.631614	-0.792634	2.382029
H	4.031661	3.312463	1.090008
H	-4.121265	-0.639021	1.600657
O	2.887137	0.737279	0.192753
H	3.206405	1.728253	0.206740
O	-3.196224	-1.866113	-0.939887
H	-3.270482	-1.587020	0.061462
H	2.442016	0.506421	1.100821
H	-2.993598	-2.813444	-0.968845
O	3.641591	3.124654	0.227405
H	4.369508	3.228057	-0.398009
O	1.781858	0.160568	2.381391
H	0.896552	0.542031	2.341098
O	-3.307316	-1.135507	1.454241
H	-2.602316	-0.480369	1.533225
H	-1.611097	0.160240	-2.306600

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	F2	1.388272
B1	F3	1.400587
B1	O5	1.462685
B1	F4	1.426724
O5	H23	0.965394
H6	O13	1.067414
H7	O11	0.984834
H8	O19	0.964970
H9	O17	0.965148
H10	O21	0.964598
O11	H12	1.041229
O11	H15	1.037312
O13	H14	1.042165
O13	H16	0.969191
O17	H18	0.965245
O19	H20	0.964834
O21	H22	0.965644

Solvation input


CPCM Dielectric	-0.14802090Eh
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	-782.16270674	Eh
Nuclear Repulsion	660.00630220	Eh
Electronic Energy	-1442.16900894	Eh
One Electron Energy	-2385.68805078	Eh
Two Electron Energy	943.51904185	Eh
Potential Energy	-1559.39106493	Eh
Kinetic Energy	777.22835819	Eh
Virial Ratio	2.00634865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.77285	-1.05069	-0.27784
y	3.54295	-2.17532	1.36764
z	7.49421	-5.60803	1.88618
μ [Debye]			5.96391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16270674	Eh
Dispersion correction	-0.00767598	Eh
Final Single Point Energy	-782.10087385	Eh
CPCM Dielectric	-0.1480209	Eh
Nuclear Repulsion	660.0063022	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.227259	-0.322793	-0.881848
F	0.238278	-1.523137	-0.362540
F	-0.700836	0.498194	0.149428
F	0.851106	0.357484	-1.522125
O	-1.272275	-0.625934	-1.859215
H	-2.368370	-1.334616	-1.358972
H	2.190479	0.638759	-0.497836
H	1.627568	-0.793470	2.381183
H	4.030489	3.312341	1.089786
H	-4.121000	-0.639194	1.602786
O	2.886365	0.737096	0.192313
H	3.199711	1.729796	0.206624
O	-3.194652	-1.863928	-0.938688
H	-3.268293	-1.586276	0.062934
H	2.441564	0.503612	1.099728
H	-2.991659	-2.811205	-0.969274
O	3.639844	3.125312	0.227238
H	4.367793	3.227260	-0.398234
O	1.777919	0.160012	2.379799
H	0.892497	0.541483	2.337326
O	-3.306270	-1.134965	1.456475
H	-2.601786	-0.479230	1.536507
H	-1.608095	0.160653	-2.306817

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	F2	1.388248
B1	F3	1.400652
B1	O5	1.462600
B1	F4	1.426745
O5	H23	0.965319
H6	O13	1.067498
H7	O11	0.985004
H8	O19	0.965264
H9	O17	0.965180
H10	O21	0.964873
O11	H12	1.041078
O11	H15	1.037191
O13	H14	1.041998
O13	H16	0.969265
O17	H18	0.965152
O19	H20	0.965037
O21	H22	0.965759

Solvation input


CPCM Dielectric	-0.14795175Eh
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	-782.16271566	Eh
Nuclear Repulsion	660.13508811	Eh
Electronic Energy	-1442.29780377	Eh
One Electron Energy	-2385.93776868	Eh
Two Electron Energy	943.63996492	Eh
Potential Energy	-1559.38802170	Eh
Kinetic Energy	777.22530604	Eh
Virial Ratio	2.00635261

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.74684	-1.03658	-0.28974
y	3.54754	-2.18344	1.36409
z	7.49556	-5.61302	1.88254
μ [Debye]			5.95491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16271566	Eh
Dispersion correction	-0.00767909	Eh
Final Single Point Energy	-782.10084544	Eh
CPCM Dielectric	-0.14795175	Eh
Nuclear Repulsion	660.13508811	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.219289	-0.324635	-0.884089
F	0.245754	-1.525917	-0.366740
F	-0.690152	0.495877	0.148701
F	0.859822	0.354659	-1.525189
O	-1.265130	-0.625472	-1.860576
H	-2.358457	-1.334143	-1.355508
H	2.188908	0.632823	-0.500269
H	1.611404	-0.798240	2.371519
H	4.023248	3.314365	1.088790
H	-4.117874	-0.638230	1.610978
O	2.882872	0.735152	0.191743
H	3.191280	1.729000	0.205816
O	-3.190991	-1.855674	-0.937543
H	-3.266601	-1.578323	0.063623
H	2.436880	0.500458	1.097861
H	-2.996443	-2.805176	-0.967701
O	3.633541	3.125766	0.226090
H	4.361390	3.227969	-0.398967
O	1.767384	0.155199	2.376084
H	0.883673	0.542439	2.333760
O	-3.303050	-1.134465	1.461580
H	-2.597368	-0.480102	1.547047
H	-1.600080	0.161744	-2.307443

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	F2	1.388162
B1	F3	1.400574
B1	O5	1.462126
B1	F4	1.427211
O5	H23	0.965189
H6	O13	1.067615
H7	O11	0.985362
H8	O19	0.966124
H9	O17	0.965242
H10	O21	0.965664
O11	H12	1.040696
O11	H15	1.036841
O13	H14	1.041621
O13	H16	0.969697
O17	H18	0.964835
O19	H20	0.965759
O21	H22	0.966169

Solvation input


CPCM Dielectric	-0.14784987Eh
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	-782.16283363	Eh
Nuclear Repulsion	660.49848475	Eh
Electronic Energy	-1442.66131838	Eh
One Electron Energy	-2386.65355418	Eh
Two Electron Energy	943.99223581	Eh
Potential Energy	-1559.38277968	Eh
Kinetic Energy	777.21994605	Eh
Virial Ratio	2.00635970

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.66381	-0.99211	-0.32830
y	3.56659	-2.20122	1.36537
z	7.51714	-5.63259	1.88454
μ [Debye]			5.97377

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16283363	Eh
Dispersion correction	-0.00768671	Eh
Final Single Point Energy	-782.1008639	Eh
CPCM Dielectric	-0.14784987	Eh
Nuclear Repulsion	660.49848475	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF70_orca
B	-0.219289	-0.324635	-0.884089
F	0.245754	-1.525917	-0.366740
F	-0.690152	0.495877	0.148701
F	0.859822	0.354659	-1.525189
O	-1.265130	-0.625472	-1.860576
H	-2.358457	-1.334143	-1.355508
H	2.188908	0.632823	-0.500269
H	1.611404	-0.798240	2.371519
H	4.023248	3.314365	1.088790
H	-4.117874	-0.638230	1.610978
O	2.882872	0.735152	0.191743
H	3.191280	1.729000	0.205816
O	-3.190991	-1.855674	-0.937543
H	-3.266601	-1.578323	0.063623
H	2.436880	0.500458	1.097861
H	-2.996443	-2.805176	-0.967701
O	3.633541	3.125766	0.226090
H	4.361390	3.227969	-0.398967
O	1.767384	0.155199	2.376084
H	0.883673	0.542439	2.333760
O	-3.303050	-1.134465	1.461580
H	-2.597368	-0.480102	1.547047
H	-1.600080	0.161744	-2.307443

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	F2	1.388162
B1	F3	1.400574
B1	O5	1.462126
B1	F4	1.427211
O5	H23	0.965189
H6	O13	1.067615
H7	O11	0.985362
H8	O19	0.966124
H9	O17	0.965242
H10	O21	0.965664
O11	H12	1.040696
O11	H15	1.036841
O13	H14	1.041621
O13	H16	0.969697
O17	H18	0.964835
O19	H20	0.965759
O21	H22	0.966169

Solvation input


CPCM Dielectric	-0.14784903Eh
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	-782.16284948	Eh
Nuclear Repulsion	660.49848475	Eh
Electronic Energy	-1442.66133423	Eh
One Electron Energy	-2386.65404053	Eh
Two Electron Energy	943.99270630	Eh
Potential Energy	-1559.38375681	Eh
Kinetic Energy	777.22090732	Eh
Virial Ratio	2.00635848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	0.66381	-0.99231	-0.32850
y	3.56659	-2.20146	1.36513
z	7.51714	-5.63305	1.88409
μ [Debye]			5.97257

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16284948	Eh
Dispersion correction	-0.00768671	Eh
Final Single Point Energy	-782.10087976	Eh
CPCM Dielectric	-0.14784903	Eh
Nuclear Repulsion	660.49848475	Eh

Report data

This HTML file

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

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