/6H2O/6Agua-BF3/basicity/gas CONF69

Title:	/6H2O/6Agua-BF3/basicity/gas CONF69_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498452
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 )
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 CONF69_orca
B	-0.183422	-0.741797	-0.259866
F	-1.091704	-1.654706	0.227196
F	-0.802887	0.029437	-1.279748
F	0.326019	0.083831	0.714011
O	0.984351	-1.472873	-0.869960
H	-1.976371	1.049642	-0.758884
H	1.983447	-0.980166	-0.973266
H	4.954691	-1.685753	1.275903
H	-1.710448	3.206679	2.296152
H	-4.684873	-0.800276	0.498957
O	3.141231	-0.452672	-1.114256
H	3.137075	0.509614	-1.121151
O	-2.664767	1.474859	-0.185758
H	-2.177944	2.002314	0.550258
H	3.859002	-0.753167	-0.488813
H	-3.217895	0.705624	0.231095
O	-1.340252	2.678580	1.583923
H	-0.637515	2.134666	1.954045
O	5.073794	-1.155480	0.484112
H	5.915231	-1.417062	0.101208
O	-3.849968	-0.474245	0.849273
H	-3.237978	-1.220920	0.872976
H	0.773399	-2.045094	-1.617354

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	1.374637
B1	O5	1.506778
B1	F3	1.420809
B1	F2	1.376811
O5	H7	1.118761
O5	H23	0.964643
H6	O13	0.991550
H7	O11	1.280075
H8	O19	0.960369
H9	O17	0.960835
H10	O21	0.962333
O11	H15	0.998334
O11	H12	0.962320
O13	H16	1.035104
O13	H14	1.028069
O17	H18	0.962638
O19	H20	0.960758
O21	H22	0.965721

Total SCF energy

	Value	Units
Total Energy	-782.04723659	Eh
Nuclear Repulsion	655.43321142	Eh
Electronic Energy	-1437.48044801	Eh
One Electron Energy	-2376.55754924	Eh
Two Electron Energy	939.07710123	Eh
Potential Energy	-1559.37386524	Eh
Kinetic Energy	777.32662865	Eh
Virial Ratio	2.00607288

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.76705	-3.77242	0.99463
y	3.99673	-3.99016	0.00656
z	2.89292	-2.12474	0.76818
μ [Debye]			3.19440

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04723659	Eh
Dispersion correction	-0.00744156	Eh
Final Single Point Energy	-781.98385008	Eh
Nuclear Repulsion	655.43321142	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.184123	-0.743571	-0.258583
F	-1.091632	-1.656834	0.229106
F	-0.803531	0.026281	-1.279254
F	0.324849	0.083278	0.714137
O	0.984820	-1.475340	-0.867996
H	-1.974389	1.048491	-0.758510
H	1.982773	-0.980668	-0.973246
H	4.952228	-1.683245	1.275087
H	-1.714793	3.202099	2.298560
H	-4.684592	-0.794805	0.496969
O	3.139897	-0.451711	-1.115183
H	3.133869	0.510613	-1.120818
O	-2.662193	1.474555	-0.185225
H	-2.174322	2.002889	0.549815
H	3.858103	-0.751821	-0.490146
H	-3.215393	0.705848	0.232930
O	-1.339398	2.679106	1.584725
H	-0.634041	2.138085	1.953639
O	5.071940	-1.154455	0.482438
H	5.914207	-1.415572	0.101168
O	-3.848520	-0.473348	0.847887
H	-3.238507	-1.221116	0.868189
H	0.775001	-2.047710	-1.615591

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	1.374378
B1	O5	1.507746
B1	F3	1.420601
B1	F2	1.376758
O5	H7	1.118789
O5	H23	0.964640
H6	O13	0.991595
H7	O11	1.280187
H8	O19	0.960334
H9	O17	0.961251
H10	O21	0.962026
O11	H15	0.998277
O11	H12	0.962359
O13	H16	1.035275
O13	H14	1.028318
O17	H18	0.962460
O19	H20	0.960709
O21	H22	0.965238

Total SCF energy

	Value	Units
Total Energy	-782.04723924	Eh
Nuclear Repulsion	655.52020214	Eh
Electronic Energy	-1437.56744138	Eh
One Electron Energy	-2376.72689727	Eh
Two Electron Energy	939.15945589	Eh
Potential Energy	-1559.37509271	Eh
Kinetic Energy	777.32785347	Eh
Virial Ratio	2.00607129

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.76981	-3.77795	0.99186
y	4.01562	-4.00320	0.01242
z	2.88434	-2.11521	0.76913
μ [Debye]			3.19045

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04723924	Eh
Dispersion correction	-0.00744387	Eh
Final Single Point Energy	-781.98385071	Eh
Nuclear Repulsion	655.52020214	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.187503	-0.752471	-0.253397
F	-1.092879	-1.665967	0.236881
F	-0.805166	0.010751	-1.278988
F	0.319576	0.080313	0.714029
O	0.986598	-1.488128	-0.857413
H	-1.960247	1.047262	-0.756720
H	1.979838	-0.985628	-0.969200
H	4.939242	-1.670967	1.270335
H	-1.732495	3.182511	2.309263
H	-4.684244	-0.770781	0.487456
O	3.132174	-0.446630	-1.120327
H	3.116833	0.515753	-1.120400
O	-2.647138	1.474389	-0.182964
H	-2.158062	1.998091	0.556003
H	3.854562	-0.744321	-0.498799
H	-3.204510	0.704409	0.230483
O	-1.334163	2.683150	1.589061
H	-0.619173	2.152944	1.954551
O	5.063058	-1.146808	0.475336
H	5.908083	-1.407701	0.100288
O	-3.842743	-0.466936	0.839859
H	-3.241221	-1.220840	0.850926
H	0.782051	-2.061292	-1.605934

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	1.373525
B1	O5	1.511469
B1	F3	1.419807
B1	F2	1.376428
O5	H7	1.118717
O5	H23	0.964697
H6	O13	0.991692
H7	O11	1.281108
H8	O19	0.960259
H9	O17	0.962663
H10	O21	0.961579
O11	H15	0.998379
O11	H12	0.962505
O13	H16	1.036567
O13	H14	1.029335
O17	H18	0.962243
O19	H20	0.960621
O21	H22	0.964532

Total SCF energy

	Value	Units
Total Energy	-782.04724101	Eh
Nuclear Repulsion	655.91327557	Eh
Electronic Energy	-1437.96051658	Eh
One Electron Energy	-2377.49610300	Eh
Two Electron Energy	939.53558642	Eh
Potential Energy	-1559.37631630	Eh
Kinetic Energy	777.32907529	Eh
Virial Ratio	2.00606971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.78112	-3.80586	0.97526
y	4.09413	-4.07033	0.02380
z	2.85655	-2.07742	0.77913
μ [Debye]			3.17343

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04724101	Eh
Dispersion correction	-0.00745454	Eh
Final Single Point Energy	-781.98382541	Eh
Nuclear Repulsion	655.91327557	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.187368	-0.754211	-0.253195
F	-1.092865	-1.666711	0.238525
F	-0.805064	0.007014	-1.280329
F	0.319415	0.080654	0.712890
O	0.986824	-1.490388	-0.855450
H	-1.959143	1.045902	-0.757255
H	1.978573	-0.986055	-0.969842
H	4.937743	-1.669278	1.269652
H	-1.733249	3.179531	2.311651
H	-4.684138	-0.768797	0.484700
O	3.130701	-0.445827	-1.120980
H	3.114260	0.516441	-1.121605
O	-2.644498	1.475032	-0.183325
H	-2.154081	2.001781	0.552713
H	3.852955	-0.742145	-0.498508
H	-3.201443	0.706529	0.234140
O	-1.333902	2.682837	1.591197
H	-0.619034	2.152441	1.956860
O	5.062098	-1.144760	0.474966
H	5.906834	-1.406363	0.099741
O	-3.842275	-0.466322	0.837954
H	-3.241879	-1.221607	0.848975
H	0.782027	-2.064588	-1.603118

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	1.373735
B1	O5	1.511091
B1	F3	1.419865
B1	F2	1.376361
O5	H7	1.118483
O5	H23	0.964705
H6	O13	0.991595
H7	O11	1.281440
H8	O19	0.960265
H9	O17	0.961892
H10	O21	0.961776
O11	H15	0.998462
O11	H12	0.962409
O13	H16	1.036852
O13	H14	1.029430
O17	H18	0.962323
O19	H20	0.960629
O21	H22	0.964910

Total SCF energy

	Value	Units
Total Energy	-782.04724669	Eh
Nuclear Repulsion	655.94722591	Eh
Electronic Energy	-1437.99447260	Eh
One Electron Energy	-2377.56326442	Eh
Two Electron Energy	939.56879182	Eh
Potential Energy	-1559.37616708	Eh
Kinetic Energy	777.32892039	Eh
Virial Ratio	2.00606992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.77903	-3.80709	0.97195
y	4.10678	-4.08127	0.02551
z	2.85708	-2.07785	0.77923
μ [Debye]			3.16710

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04724669	Eh
Dispersion correction	-0.00745502	Eh
Final Single Point Energy	-781.98382515	Eh
Nuclear Repulsion	655.94722591	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.187007	-0.757165	-0.253975
F	-1.093032	-1.667455	0.240690
F	-0.804537	-0.000175	-1.284710
F	0.318737	0.082331	0.709629
O	0.986937	-1.494771	-0.851273
H	-1.954446	1.046908	-0.758924
H	1.976234	-0.988036	-0.969472
H	4.934828	-1.665470	1.268570
H	-1.732987	3.174254	2.317231
H	-4.683692	-0.766033	0.481039
O	3.127393	-0.444603	-1.122581
H	3.109043	0.517477	-1.124172
O	-2.638429	1.476677	-0.184390
H	-2.148714	2.002072	0.553006
H	3.850387	-0.738483	-0.499649
H	-3.197341	0.708215	0.231325
O	-1.332783	2.682212	1.595845
H	-0.618298	2.151277	1.961791
O	5.060210	-1.139562	0.474935
H	5.904126	-1.402904	0.098994
O	-3.842028	-0.463193	0.834990
H	-3.243279	-1.220406	0.847926
H	0.781226	-2.072042	-1.596398

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	1.374432
B1	O5	1.509626
B1	F3	1.420138
B1	F2	1.376300
O5	H7	1.117792
O5	H23	0.964764
H6	O13	0.991274
H7	O11	1.282158
H8	O19	0.960290
H9	O17	0.960555
H10	O21	0.961973
O11	H15	0.998564
O11	H12	0.962256
O13	H16	1.037177
O13	H14	1.029375
O17	H18	0.962443
O19	H20	0.960664
O21	H22	0.965422

Total SCF energy

	Value	Units
Total Energy	-782.04725477	Eh
Nuclear Repulsion	656.01816752	Eh
Electronic Energy	-1438.06542229	Eh
One Electron Energy	-2377.70161266	Eh
Two Electron Energy	939.63619036	Eh
Potential Energy	-1559.37732692	Eh
Kinetic Energy	777.33007215	Eh
Virial Ratio	2.00606844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.77526	-3.80964	0.96562
y	4.12015	-4.10116	0.01899
z	2.86866	-2.08810	0.78056
μ [Debye]			3.15639

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04725477	Eh
Dispersion correction	-0.00745611	Eh
Final Single Point Energy	-781.98381706	Eh
Nuclear Repulsion	656.01816752	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.187732	-0.759412	-0.254585
F	-1.094064	-1.668311	0.242168
F	-0.804503	-0.005970	-1.288444
F	0.316733	0.084216	0.706589
O	0.986785	-1.499133	-0.846950
H	-1.950378	1.047729	-0.760485
H	1.974744	-0.991235	-0.967274
H	4.931863	-1.660690	1.267777
H	-1.735535	3.166997	2.323679
H	-4.682296	-0.762159	0.476625
O	3.124317	-0.444150	-1.124581
H	3.103509	0.517953	-1.126954
O	-2.632858	1.478089	-0.184980
H	-2.143044	2.001676	0.553617
H	3.848458	-0.735591	-0.501974
H	-3.193548	0.710272	0.229455
O	-1.330451	2.681361	1.599632
H	-0.615973	2.150053	1.965123
O	5.057884	-1.134541	0.474378
H	5.901722	-1.398553	0.098680
O	-3.840988	-0.459834	0.832082
H	-3.243420	-1.217887	0.846574
H	0.781382	-2.079736	-1.589652

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	1.374790
B1	O5	1.509163
B1	F3	1.420192
B1	F2	1.376335
O5	H7	1.117364
O5	H23	0.964830
H6	O13	0.991057
H7	O11	1.282796
H8	O19	0.960310
H9	O17	0.961343
H10	O21	0.962055
O11	H15	0.998478
O11	H12	0.962331
O13	H16	1.037146
O13	H14	1.029362
O17	H18	0.962471
O19	H20	0.960684
O21	H22	0.965371

Total SCF energy

	Value	Units
Total Energy	-782.04727533	Eh
Nuclear Repulsion	656.13061063	Eh
Electronic Energy	-1438.17788596	Eh
One Electron Energy	-2377.92284857	Eh
Two Electron Energy	939.74496261	Eh
Potential Energy	-1559.37623516	Eh
Kinetic Energy	777.32895983	Eh
Virial Ratio	2.00606991

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.77952	-3.81802	0.96150
y	4.12982	-4.11670	0.01311
z	2.88123	-2.09655	0.78468
μ [Debye]			3.15467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04727533	Eh
Dispersion correction	-0.00745916	Eh
Final Single Point Energy	-781.98380751	Eh
Nuclear Repulsion	656.13061063	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.188971	-0.760114	-0.255808
F	-1.095282	-1.667580	0.244061
F	-0.805308	-0.011069	-1.293011
F	0.314418	0.088537	0.701901
O	0.986189	-1.502534	-0.842940
H	-1.946476	1.050139	-0.762764
H	1.972456	-0.993143	-0.968154
H	4.930445	-1.655755	1.268040
H	-1.735148	3.160406	2.329593
H	-4.680004	-0.759559	0.472282
O	3.121848	-0.445060	-1.126376
H	3.099411	0.517033	-1.131666
O	-2.628121	1.479868	-0.186140
H	-2.138874	1.999586	0.555428
H	3.845473	-0.733318	-0.502020
H	-3.191030	0.712189	0.224741
O	-1.328165	2.677332	1.604511
H	-0.614242	2.145037	1.969678
O	5.055947	-1.129232	0.474815
H	5.899624	-1.393130	0.098669
O	-3.840083	-0.455978	0.829764
H	-3.242302	-1.213525	0.847085
H	0.780843	-2.088976	-1.581134

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	1.375069
B1	O5	1.508944
B1	F3	1.420116
B1	F2	1.376504
O5	H7	1.117086
O5	H23	0.964889
H6	O13	0.990859
H7	O11	1.283172
H8	O19	0.960304
H9	O17	0.961634
H10	O21	0.961989
O11	H15	0.998272
O11	H12	0.962369
O13	H16	1.036832
O13	H14	1.029268
O17	H18	0.962482
O19	H20	0.960687
O21	H22	0.965153

Total SCF energy

	Value	Units
Total Energy	-782.04730743	Eh
Nuclear Repulsion	656.28297621	Eh
Electronic Energy	-1438.33028364	Eh
One Electron Energy	-2378.22162351	Eh
Two Electron Energy	939.89133987	Eh
Potential Energy	-1559.37626003	Eh
Kinetic Energy	777.32895260	Eh
Virial Ratio	2.00606996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.78933	-3.82854	0.96079
y	4.12715	-4.12065	0.00650
z	2.89747	-2.11072	0.78675
μ [Debye]			3.15647

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04730743	Eh
Dispersion correction	-0.00746318	Eh
Final Single Point Energy	-781.98379875	Eh
Nuclear Repulsion	656.28297621	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.190567	-0.758506	-0.256862
F	-1.097528	-1.665119	0.243703
F	-0.805497	-0.011209	-1.295820
F	0.312225	0.091986	0.699512
O	0.985076	-1.503261	-0.840509
H	-1.946137	1.051778	-0.764822
H	1.972150	-0.995752	-0.965968
H	4.930307	-1.651859	1.269080
H	-1.733116	3.156104	2.332579
H	-4.678279	-0.759176	0.469805
O	3.120730	-0.447211	-1.128182
H	3.097746	0.514860	-1.135500
O	-2.626897	1.481370	-0.187149
H	-2.136902	1.999459	0.555008
H	3.845542	-0.734006	-0.504571
H	-3.190221	0.714212	0.223580
O	-1.326851	2.672602	1.607620
H	-0.613916	2.138718	1.972311
O	5.055299	-1.125609	0.475579
H	5.899308	-1.388882	0.099731
O	-3.839581	-0.454298	0.828902
H	-3.240689	-1.210869	0.847858
H	0.780440	-2.094177	-1.575321

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	1.375059
B1	O5	1.509119
B1	F3	1.419868
B1	F2	1.376623
O5	H7	1.116969
O5	H23	0.964887
H6	O13	0.990802
H7	O11	1.283139
H8	O19	0.960316
H9	O17	0.961453
H10	O21	0.961933
O11	H15	0.998246
O11	H12	0.962373
O13	H16	1.036612
O13	H14	1.029227
O17	H18	0.962449
O19	H20	0.960690
O21	H22	0.965107

Total SCF energy

	Value	Units
Total Energy	-782.04734968	Eh
Nuclear Repulsion	656.40691183	Eh
Electronic Energy	-1438.45426151	Eh
One Electron Energy	-2378.46557839	Eh
Two Electron Energy	940.01131688	Eh
Potential Energy	-1559.37625474	Eh
Kinetic Energy	777.32890505	Eh
Virial Ratio	2.00607007

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.80528	-3.83787	0.96742
y	4.10909	-4.10864	0.00045
z	2.91071	-2.12208	0.78862
μ [Debye]			3.17249

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04734968	Eh
Dispersion correction	-0.0074667	Eh
Final Single Point Energy	-781.98380092	Eh
Nuclear Repulsion	656.40691183	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF69_orca
B	-0.190567	-0.758506	-0.256862
F	-1.097528	-1.665119	0.243703
F	-0.805497	-0.011209	-1.295820
F	0.312225	0.091986	0.699512
O	0.985076	-1.503261	-0.840509
H	-1.946137	1.051778	-0.764822
H	1.972150	-0.995752	-0.965968
H	4.930307	-1.651859	1.269080
H	-1.733116	3.156104	2.332579
H	-4.678279	-0.759176	0.469805
O	3.120730	-0.447211	-1.128182
H	3.097746	0.514860	-1.135500
O	-2.626897	1.481370	-0.187149
H	-2.136902	1.999459	0.555008
H	3.845542	-0.734006	-0.504571
H	-3.190221	0.714212	0.223580
O	-1.326851	2.672602	1.607620
H	-0.613916	2.138718	1.972311
O	5.055299	-1.125609	0.475579
H	5.899308	-1.388882	0.099731
O	-3.839581	-0.454298	0.828902
H	-3.240689	-1.210869	0.847858
H	0.780440	-2.094177	-1.575321

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	1.375059
B1	O5	1.509119
B1	F3	1.419868
B1	F2	1.376623
O5	H7	1.116969
O5	H23	0.964887
H6	O13	0.990802
H7	O11	1.283139
H8	O19	0.960316
H9	O17	0.961453
H10	O21	0.961933
O11	H15	0.998246
O11	H12	0.962373
O13	H16	1.036612
O13	H14	1.029227
O17	H18	0.962449
O19	H20	0.960690
O21	H22	0.965107

Total SCF energy

	Value	Units
Total Energy	-782.04735447	Eh
Nuclear Repulsion	656.40691183	Eh
Electronic Energy	-1438.45426629	Eh
One Electron Energy	-2378.46577565	Eh
Two Electron Energy	940.01150936	Eh
Potential Energy	-1559.37655875	Eh
Kinetic Energy	777.32920428	Eh
Virial Ratio	2.00606969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	4.80528	-3.83787	0.96741
y	4.10909	-4.10861	0.00048
z	2.91071	-2.12211	0.78859
μ [Debye]			3.17243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04735447	Eh
Dispersion correction	-0.0074667	Eh
Final Single Point Energy	-781.9838057	Eh
Nuclear Repulsion	656.40691183	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges