/6H2O/6Agua-BF3/basicity/gas CONF36

Title:	/6H2O/6Agua-BF3/basicity/gas CONF36_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498416
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/gas CONF36_orca
B	0.014424	-0.269034	-0.402635
F	-0.706006	-1.080237	0.443139
F	-0.847741	0.244718	-1.403057
F	0.640440	0.763802	0.271105
O	1.090514	-1.063707	-1.086144
H	-2.288739	0.843132	-0.856731
H	2.184544	-0.768722	-1.044283
H	5.670955	-2.032725	0.582317
H	-1.581594	3.680597	1.058871
H	-4.390654	-0.729210	1.796199
O	3.400511	-0.465476	-0.993931
H	3.536925	0.480582	-0.876439
O	-2.967236	1.214086	-0.238151
H	-2.465057	1.882327	0.367563
H	3.933671	-0.943549	-0.295006
H	-3.341205	0.429329	0.322177
O	-1.598965	2.732189	1.218731
H	-0.685431	2.422012	1.216355
O	4.828427	-1.640249	0.824940
H	4.459778	-2.184379	1.525379
O	-3.760195	-0.766303	1.071577
H	-3.036679	-1.344829	1.333990
H	0.838852	-1.546259	-1.881204

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	F4	1.382958
B1	O5	1.502218
B1	F2	1.375647
B1	F3	1.417079
O5	H23	0.963489
O5	H7	1.133874
H6	O13	0.990256
H7	O11	1.254221
H8	O19	0.960602
H9	O17	0.961943
H10	O21	0.961214
O11	H15	1.000655
O11	H12	0.963036
O13	H16	1.034246
O13	H14	1.032288
O17	H18	0.964759
O19	H20	0.960518
O21	H22	0.962823

Total SCF energy

	Value	Units
Total Energy	-782.04735852	Eh
Nuclear Repulsion	656.41637278	Eh
Electronic Energy	-1438.46373131	Eh
One Electron Energy	-2378.55417121	Eh
Two Electron Energy	940.09043990	Eh
Potential Energy	-1559.37772742	Eh
Kinetic Energy	777.33036890	Eh
Virial Ratio	2.00606819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.43336	-2.30453	1.12883
y	0.64015	-0.78233	-0.14218
z	4.07252	-2.99482	1.07770
μ [Debye]			3.98335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04735852	Eh
Dispersion correction	-0.00748421	Eh
Final Single Point Energy	-781.9836631	Eh
Nuclear Repulsion	656.41637278	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF36_orca
B	0.014480	-0.267112	-0.405282
F	-0.705964	-1.077488	0.441424
F	-0.847768	0.245146	-1.405898
F	0.640991	0.766157	0.266982
O	1.090897	-1.063667	-1.088223
H	-2.288709	0.841538	-0.857626
H	2.185050	-0.769289	-1.046041
H	5.670135	-2.037464	0.584044
H	-1.583601	3.679858	1.060669
H	-4.390046	-0.729833	1.797602
O	3.400531	-0.465399	-0.993415
H	3.536273	0.480957	-0.877926
O	-2.966069	1.212816	-0.238051
H	-2.463669	1.882456	0.365489
H	3.931862	-0.941897	-0.292389
H	-3.338384	0.429353	0.324988
O	-1.599827	2.731575	1.220874
H	-0.685787	2.422901	1.218586
O	4.828228	-1.642195	0.824661
H	4.459156	-2.180990	1.528695
O	-3.759774	-0.766723	1.072754
H	-3.036439	-1.345511	1.335088
H	0.837974	-1.547096	-1.882227

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	F4	1.382787
B1	O5	1.503191
B1	F2	1.375740
B1	F3	1.416726
O5	H23	0.963388
O5	H7	1.133847
H6	O13	0.990221
H7	O11	1.253999
H8	O19	0.960698
H9	O17	0.961857
H10	O21	0.961253
O11	H15	1.000400
O11	H12	0.962992
O13	H16	1.034140
O13	H14	1.032029
O17	H18	0.964756
O19	H20	0.960301
O21	H22	0.962823

Total SCF energy

	Value	Units
Total Energy	-782.04734295	Eh
Nuclear Repulsion	656.40497935	Eh
Electronic Energy	-1438.45232230	Eh
One Electron Energy	-2378.53019128	Eh
Two Electron Energy	940.07786899	Eh
Potential Energy	-1559.37826293	Eh
Kinetic Energy	777.33091998	Eh
Virial Ratio	2.00606746

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.43013	-2.30563	1.12450
y	0.62761	-0.76736	-0.13975
z	4.09958	-3.01365	1.08593
μ [Debye]			3.98932

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04734295	Eh
Dispersion correction	-0.00748386	Eh
Final Single Point Energy	-781.98366128	Eh
Nuclear Repulsion	656.40497935	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF36_orca
B	0.014485	-0.263802	-0.410129
F	-0.706411	-1.073266	0.437242
F	-0.847205	0.246921	-1.411162
F	0.641736	0.769548	0.260715
O	1.091503	-1.063182	-1.091928
H	-2.287202	0.841275	-0.858826
H	2.185790	-0.769875	-1.047325
H	5.666839	-2.046078	0.588494
H	-1.587634	3.678933	1.062308
H	-4.387391	-0.729526	1.801681
O	3.400663	-0.464891	-0.993599
H	3.536051	0.481549	-0.878822
O	-2.964194	1.210873	-0.237891
H	-2.462946	1.877527	0.369138
H	3.933253	-0.941985	-0.294356
H	-3.338673	0.426538	0.322313
O	-1.600744	2.730932	1.224224
H	-0.685583	2.425649	1.221820
O	4.826591	-1.644797	0.825361
H	4.455841	-2.173981	1.535626
O	-3.757968	-0.767085	1.076068
H	-3.034388	-1.345483	1.338585
H	0.837115	-1.547709	-1.884700

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	F4	1.382493
B1	O5	1.504602
B1	F2	1.375849
B1	F3	1.416127
O5	H23	0.963310
O5	H7	1.133791
H6	O13	0.990192
H7	O11	1.253722
H8	O19	0.960806
H9	O17	0.961818
H10	O21	0.961300
O11	H15	1.000106
O11	H12	0.962939
O13	H16	1.034043
O13	H14	1.031582
O17	H18	0.964740
O19	H20	0.960191
O21	H22	0.962823

Total SCF energy

	Value	Units
Total Energy	-782.04732317	Eh
Nuclear Repulsion	656.38572168	Eh
Electronic Energy	-1438.43304486	Eh
One Electron Energy	-2378.49343054	Eh
Two Electron Energy	940.06038568	Eh
Potential Energy	-1559.37720685	Eh
Kinetic Energy	777.32988367	Eh
Virial Ratio	2.00606877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.42463	-2.30819	1.11645
y	0.60211	-0.74317	-0.14106
z	4.14742	-3.04863	1.09879
μ [Debye]			3.99774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04732317	Eh
Dispersion correction	-0.00748296	Eh
Final Single Point Energy	-781.9836607	Eh
Nuclear Repulsion	656.38572168	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF36_orca
B	0.015018	-0.263452	-0.411432
F	-0.705878	-1.073239	0.435591
F	-0.846632	0.248101	-1.412139
F	0.642389	0.769410	0.260014
O	1.091577	-1.062358	-1.093836
H	-2.287248	0.840332	-0.859053
H	2.185981	-0.769552	-1.049382
H	5.664237	-2.048334	0.589645
H	-1.589252	3.679216	1.063716
H	-4.386429	-0.729381	1.802843
O	3.401114	-0.465093	-0.994119
H	3.536900	0.481260	-0.878951
O	-2.964106	1.209855	-0.237849
H	-2.462993	1.878465	0.367084
H	3.933582	-0.942832	-0.295204
H	-3.336352	0.426128	0.324603
O	-1.601890	2.730917	1.224449
H	-0.686538	2.426286	1.222664
O	4.825309	-1.644840	0.826794
H	4.454123	-2.172157	1.538382
O	-3.756936	-0.767598	1.077377
H	-3.033579	-1.346078	1.340277
H	0.837128	-1.546970	-1.886617

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	F4	1.382475
B1	O5	1.504296
B1	F2	1.375825
B1	F3	1.416171
O5	H23	0.963377
O5	H7	1.133769
H6	O13	0.990242
H7	O11	1.253913
H8	O19	0.960649
H9	O17	0.961907
H10	O21	0.961261
O11	H15	1.000119
O11	H12	0.962957
O13	H16	1.033996
O13	H14	1.031551
O17	H18	0.964714
O19	H20	0.960312
O21	H22	0.962809

Total SCF energy

	Value	Units
Total Energy	-782.04730583	Eh
Nuclear Repulsion	656.37618911	Eh
Electronic Energy	-1438.42349495	Eh
One Electron Energy	-2378.47657457	Eh
Two Electron Energy	940.05307963	Eh
Potential Energy	-1559.37751855	Eh
Kinetic Energy	777.33021271	Eh
Virial Ratio	2.00606833

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41993	-2.30475	1.11518
y	0.60002	-0.74063	-0.14061
z	4.15848	-3.05650	1.10198
μ [Debye]			4.00101

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04730583	Eh
Dispersion correction	-0.00748213	Eh
Final Single Point Energy	-781.98365326	Eh
Nuclear Repulsion	656.37618911	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF36_orca
B	0.016079	-0.262859	-0.413405
F	-0.704515	-1.072896	0.433628
F	-0.846121	0.249478	-1.413503
F	0.643509	0.769738	0.258409
O	1.091850	-1.060847	-1.096795
H	-2.286594	0.840452	-0.858774
H	2.186379	-0.768999	-1.052611
H	5.661393	-2.050157	0.591762
H	-1.591536	3.679431	1.064297
H	-4.384261	-0.728929	1.805007
O	3.402093	-0.466173	-0.994963
H	3.538411	0.480263	-0.881022
O	-2.964018	1.208900	-0.237449
H	-2.463586	1.877700	0.367833
H	3.931188	-0.942649	-0.292705
H	-3.335604	0.424600	0.324688
O	-1.603219	2.731061	1.225076
H	-0.687611	2.427301	1.223122
O	4.823032	-1.645649	0.828576
H	4.451803	-2.171420	1.541341
O	-3.755101	-0.768200	1.079355
H	-3.031588	-1.346340	1.342533
H	0.837539	-1.545722	-1.889518

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	F4	1.382483
B1	O5	1.503692
B1	F2	1.375820
B1	F3	1.416359
O5	H23	0.963425
O5	H7	1.133632
H6	O13	0.990304
H7	O11	1.254188
H8	O19	0.960498
H9	O17	0.961973
H10	O21	0.961226
O11	H15	1.000069
O11	H12	0.962967
O13	H16	1.034022
O13	H14	1.031548
O17	H18	0.964682
O19	H20	0.960354
O21	H22	0.962798

Total SCF energy

	Value	Units
Total Energy	-782.04729328	Eh
Nuclear Repulsion	656.36526826	Eh
Electronic Energy	-1438.41256154	Eh
One Electron Energy	-2378.45569367	Eh
Two Electron Energy	940.04313212	Eh
Potential Energy	-1559.37818367	Eh
Kinetic Energy	777.33089039	Eh
Virial Ratio	2.00606743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41008	-2.29834	1.11175
y	0.59606	-0.73605	-0.13999
z	4.17475	-3.06881	1.10594
μ [Debye]			4.00176

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04729328	Eh
Dispersion correction	-0.00748135	Eh
Final Single Point Energy	-781.98365562	Eh
Nuclear Repulsion	656.36526826	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF36_orca
B	0.016079	-0.262859	-0.413405
F	-0.704515	-1.072896	0.433628
F	-0.846121	0.249478	-1.413503
F	0.643509	0.769738	0.258409
O	1.091850	-1.060847	-1.096795
H	-2.286594	0.840452	-0.858774
H	2.186379	-0.768999	-1.052611
H	5.661393	-2.050157	0.591762
H	-1.591536	3.679431	1.064297
H	-4.384261	-0.728929	1.805007
O	3.402093	-0.466173	-0.994963
H	3.538411	0.480263	-0.881022
O	-2.964018	1.208900	-0.237449
H	-2.463586	1.877700	0.367833
H	3.931188	-0.942649	-0.292705
H	-3.335604	0.424600	0.324688
O	-1.603219	2.731061	1.225076
H	-0.687611	2.427301	1.223122
O	4.823032	-1.645649	0.828576
H	4.451803	-2.171420	1.541341
O	-3.755101	-0.768200	1.079355
H	-3.031588	-1.346340	1.342533
H	0.837539	-1.545722	-1.889518

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	F4	1.382483
B1	O5	1.503692
B1	F2	1.375820
B1	F3	1.416359
O5	H23	0.963425
O5	H7	1.133632
H6	O13	0.990304
H7	O11	1.254188
H8	O19	0.960498
H9	O17	0.961973
H10	O21	0.961226
O11	H15	1.000069
O11	H12	0.962967
O13	H16	1.034022
O13	H14	1.031548
O17	H18	0.964682
O19	H20	0.960354
O21	H22	0.962798

Total SCF energy

	Value	Units
Total Energy	-782.04729325	Eh
Nuclear Repulsion	656.36526826	Eh
Electronic Energy	-1438.41256151	Eh
One Electron Energy	-2378.45577109	Eh
Two Electron Energy	940.04320958	Eh
Potential Energy	-1559.37817334	Eh
Kinetic Energy	777.33088009	Eh
Virial Ratio	2.00606745

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	3.41008	-2.29834	1.11174
y	0.59606	-0.73606	-0.13999
z	4.17475	-3.06886	1.10590
μ [Debye]			4.00168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04729325	Eh
Dispersion correction	-0.00748135	Eh
Final Single Point Energy	-781.98365559	Eh
Nuclear Repulsion	656.36526826	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results