/6H2O/6Agua-BF3/basicity/gas CONF35

Title:	/6H2O/6Agua-BF3/basicity/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498414
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 CONF35_orca
B	-0.124419	-0.048366	-0.428404
F	0.837623	-0.530760	-1.346295
F	-0.086611	-0.773719	0.749025
F	0.088794	1.292846	-0.201772
O	-1.483793	-0.255848	-1.036669
H	-2.246881	-0.955574	-0.580097
H	2.403693	0.024730	-1.035629
H	3.347069	-1.315222	2.055064
H	1.824033	3.093156	-0.269784
H	-5.913477	-0.904807	1.168740
O	3.156240	0.406124	-0.521821
H	3.030955	1.432771	-0.492974
O	-3.109881	-1.726635	-0.088725
H	-3.833684	-1.293478	0.448401
H	3.087126	0.008429	0.430491
H	-2.715983	-2.421630	0.449219
O	2.736319	2.875835	-0.487150
H	3.307745	3.516015	-0.053706
O	2.829658	-0.556523	1.769215
H	1.898086	-0.779663	1.886487
O	-4.996946	-0.678074	1.351794
H	-4.988864	0.233744	1.658562
H	-1.536800	-0.197467	-1.997190

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	1.376834
B1	F3	1.383440
B1	O5	1.503640
B1	F2	1.414480
O5	H23	0.963752
O5	H6	1.131538
H6	O13	1.257279
H7	O11	0.987819
H8	O19	0.961794
H9	O17	0.962674
H10	O21	0.961741
O11	H12	1.034665
O11	H15	1.034329
O13	H14	1.000010
O13	H16	0.963098
O17	H18	0.961370
O19	H20	0.965075
O21	H22	0.962073

Total SCF energy

	Value	Units
Total Energy	-782.04774785	Eh
Nuclear Repulsion	656.68551223	Eh
Electronic Energy	-1438.73326008	Eh
One Electron Energy	-2379.11516216	Eh
Two Electron Energy	940.38190208	Eh
Potential Energy	-1559.36981538	Eh
Kinetic Energy	777.32206753	Eh
Virial Ratio	2.00607944

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80830	1.77719	-1.03111
y	0.42551	-0.20529	0.22021
z	4.53591	-3.40411	1.13180
μ [Debye]			3.93172

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04774785	Eh
Dispersion correction	-0.00750547	Eh
Final Single Point Energy	-781.98367	Eh
Nuclear Repulsion	656.68551223	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.124185	-0.047516	-0.426708
F	0.837619	-0.531501	-1.344483
F	-0.086668	-0.772597	0.750634
F	0.089617	1.293344	-0.201438
O	-1.484331	-0.254856	-1.035265
H	-2.246537	-0.956290	-0.579778
H	2.402702	0.025437	-1.036167
H	3.346147	-1.316121	2.054031
H	1.824978	3.092789	-0.270936
H	-5.914595	-0.903703	1.165895
O	3.156351	0.405931	-0.523269
H	3.031449	1.432577	-0.491798
O	-3.109794	-1.726723	-0.087684
H	-3.832725	-1.293349	0.450291
H	3.088828	0.006361	0.428296
H	-2.716351	-2.423198	0.448460
O	2.737483	2.875587	-0.487522
H	3.307843	3.516339	-0.053801
O	2.830791	-0.555833	1.768438
H	1.898800	-0.776855	1.886261
O	-4.998872	-0.678152	1.349175
H	-4.992154	0.230639	1.659951
H	-1.536393	-0.196432	-1.995798

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	1.376359
B1	F3	1.383215
B1	O5	1.504436
B1	F2	1.414786
O5	H23	0.963715
O5	H6	1.131564
H6	O13	1.257353
H7	O11	0.987839
H8	O19	0.961870
H9	O17	0.962679
H10	O21	0.960736
O11	H12	1.034695
O11	H15	1.034259
O13	H16	0.962977
O13	H14	0.999930
O17	H18	0.961243
O19	H20	0.965060
O21	H22	0.960483

Total SCF energy

	Value	Units
Total Energy	-782.04775166	Eh
Nuclear Repulsion	656.69335262	Eh
Electronic Energy	-1438.74110428	Eh
One Electron Energy	-2379.12446557	Eh
Two Electron Energy	940.38336129	Eh
Potential Energy	-1559.37580594	Eh
Kinetic Energy	777.32805428	Eh
Virial Ratio	2.00607169

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81096	1.77884	-1.03212
y	0.41944	-0.20123	0.21821
z	4.52649	-3.39302	1.13347
μ [Debye]			3.93580

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04775166	Eh
Dispersion correction	-0.0075057	Eh
Final Single Point Energy	-781.98367977	Eh
Nuclear Repulsion	656.69335262	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.123275	-0.045471	-0.422238
F	0.837690	-0.533481	-1.339748
F	-0.086428	-0.768765	0.755678
F	0.092091	1.294859	-0.201020
O	-1.485224	-0.251892	-1.030714
H	-2.246637	-0.954256	-0.575598
H	2.400917	0.024215	-1.035744
H	3.344333	-1.319426	2.049803
H	1.827250	3.091198	-0.272694
H	-5.918609	-0.902003	1.158092
O	3.157003	0.405072	-0.526441
H	3.035185	1.432291	-0.498008
O	-3.108867	-1.727740	-0.085981
H	-3.835027	-1.296732	0.449361
H	3.091161	0.009425	0.426632
H	-2.716673	-2.426031	0.448452
O	2.740242	2.874857	-0.488200
H	3.308669	3.516208	-0.053000
O	2.833101	-0.555256	1.766780
H	1.900221	-0.771993	1.885652
O	-5.003435	-0.679571	1.343384
H	-4.997825	0.224532	1.663718
H	-1.535856	-0.194182	-1.991368

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	1.375429
B1	F3	1.382750
B1	O5	1.505908
B1	F2	1.415426
O5	H23	0.963717
O5	H6	1.131457
H6	O13	1.257554
H7	O11	0.987982
H8	O19	0.961985
H9	O17	0.962705
H10	O21	0.959871
O11	H12	1.034808
O11	H15	1.034031
O13	H16	0.962832
O13	H14	0.999834
O17	H18	0.961166
O19	H20	0.965075
O21	H22	0.959191

Total SCF energy

	Value	Units
Total Energy	-782.04775961	Eh
Nuclear Repulsion	656.69132934	Eh
Electronic Energy	-1438.73908895	Eh
One Electron Energy	-2379.11281408	Eh
Two Electron Energy	940.37372512	Eh
Potential Energy	-1559.38011117	Eh
Kinetic Energy	777.33235156	Eh
Virial Ratio	2.00606614

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82260	1.78422	-1.03837
y	0.40650	-0.18977	0.21673
z	4.49707	-3.36561	1.13146
μ [Debye]			3.94215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04775961	Eh
Dispersion correction	-0.00750643	Eh
Final Single Point Energy	-781.98367777	Eh
Nuclear Repulsion	656.69132934	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.122780	-0.043383	-0.417511
F	0.837592	-0.533456	-1.335251
F	-0.085913	-0.765352	0.760837
F	0.093536	1.296707	-0.198868
O	-1.485762	-0.249308	-1.025851
H	-2.245269	-0.954779	-0.572989
H	2.399335	0.024608	-1.037345
H	3.343382	-1.321570	2.046586
H	1.829861	3.090937	-0.275772
H	-5.924618	-0.901247	1.147386
O	3.157425	0.404443	-0.529924
H	3.035731	1.431522	-0.497279
O	-3.108141	-1.728492	-0.084092
H	-3.834943	-1.297842	0.450376
H	3.094372	0.005947	0.421887
H	-2.717531	-2.428873	0.448671
O	2.743083	2.874559	-0.490318
H	3.310684	3.515992	-0.054031
O	2.836107	-0.554235	1.764964
H	1.902330	-0.766362	1.885569
O	-5.009387	-0.681800	1.337515
H	-5.003723	0.218978	1.668799
H	-1.535365	-0.191158	-1.986548

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	1.374932
B1	F3	1.382426
B1	O5	1.506719
B1	F2	1.415886
O5	H23	0.963733
O5	H6	1.131205
H6	O13	1.257855
H7	O11	0.988155
H8	O19	0.961999
H9	O17	0.962717
H10	O21	0.960184
O11	H12	1.034778
O11	H15	1.033789
O13	H16	0.962780
O13	H14	0.999678
O17	H18	0.961225
O19	H20	0.965134
O21	H22	0.959782

Total SCF energy

	Value	Units
Total Energy	-782.04777916	Eh
Nuclear Repulsion	656.65291673	Eh
Electronic Energy	-1438.70069589	Eh
One Electron Energy	-2379.03099046	Eh
Two Electron Energy	940.33029457	Eh
Potential Energy	-1559.37752191	Eh
Kinetic Energy	777.32974274	Eh
Virial Ratio	2.00606954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.82965	1.78763	-1.04201
y	0.38787	-0.17656	0.21131
z	4.46514	-3.33562	1.12952
μ [Debye]			3.94286

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04777916	Eh
Dispersion correction	-0.00750645	Eh
Final Single Point Energy	-781.98367968	Eh
Nuclear Repulsion	656.65291673	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.122070	-0.040058	-0.409980
F	0.836836	-0.532770	-1.328441
F	-0.084725	-0.759738	0.769412
F	0.096066	1.300144	-0.194559
O	-1.485915	-0.245374	-1.017045
H	-2.243190	-0.954062	-0.566858
H	2.397057	0.023505	-1.038295
H	3.343478	-1.325606	2.040035
H	1.834153	3.090688	-0.280035
H	-5.935098	-0.899588	1.126554
O	3.158265	0.403207	-0.534900
H	3.038478	1.430479	-0.503271
O	-3.107091	-1.729764	-0.081354
H	-3.836566	-1.300428	0.450209
H	3.097720	0.006822	0.417532
H	-2.719244	-2.432071	0.450842
O	2.747429	2.874193	-0.494288
H	3.315152	3.514103	-0.055699
O	2.840873	-0.553832	1.762349
H	1.906063	-0.759649	1.886172
O	-5.019953	-0.686904	1.328872
H	-5.012225	0.208724	1.677322
H	-1.535479	-0.186228	-1.977742

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	1.374820
B1	F3	1.382136
B1	O5	1.506903
B1	F2	1.416276
O5	H23	0.963791
O5	H6	1.130651
H6	O13	1.258472
H7	O11	0.988442
H8	O19	0.961954
H9	O17	0.962729
H10	O21	0.961071
O11	H12	1.034716
O11	H15	1.033399
O13	H14	0.999511
O13	H16	0.962753
O17	H18	0.961330
O19	H20	0.965175
O21	H22	0.961055

Total SCF energy

	Value	Units
Total Energy	-782.04781132	Eh
Nuclear Repulsion	656.56766110	Eh
Electronic Energy	-1438.61547241	Eh
One Electron Energy	-2378.85633095	Eh
Two Electron Energy	940.24085854	Eh
Potential Energy	-1559.37298917	Eh
Kinetic Energy	777.32517785	Eh
Virial Ratio	2.00607549

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83981	1.79266	-1.04716
y	0.35983	-0.15381	0.20602
z	4.40892	-3.28898	1.11994
μ [Debye]			3.93218

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04781132	Eh
Dispersion correction	-0.00750624	Eh
Final Single Point Energy	-781.98367893	Eh
Nuclear Repulsion	656.5676611	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.121241	-0.036409	-0.402043
F	0.835679	-0.531590	-1.321597
F	-0.082895	-0.753779	0.778545
F	0.099203	1.304110	-0.189368
O	-1.485860	-0.240836	-1.006449
H	-2.241891	-0.950750	-0.557690
H	2.394489	0.023315	-1.039703
H	3.345710	-1.328971	2.033340
H	1.839422	3.091545	-0.284619
H	-5.945462	-0.898367	1.103774
O	3.158970	0.401984	-0.540041
H	3.040469	1.429267	-0.507509
O	-3.106184	-1.731296	-0.078444
H	-3.841840	-1.305501	0.447351
H	3.101461	0.005640	0.412219
H	-2.721285	-2.434065	0.455262
O	2.752282	2.874053	-0.499625
H	3.321382	3.511501	-0.059174
O	2.846704	-0.553565	1.759523
H	1.911245	-0.753874	1.887241
O	-5.031461	-0.693634	1.320821
H	-5.021740	0.197001	1.682066
H	-1.537147	-0.180038	-1.967014

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	1.375070
B1	F3	1.381983
B1	O5	1.506414
B1	F2	1.416503
O5	H23	0.963853
O5	H6	1.130020
H6	O13	1.259338
H7	O11	0.988678
H8	O19	0.961893
H9	O17	0.962727
H10	O21	0.961469
O11	H12	1.034607
O11	H15	1.033051
O13	H14	0.999476
O13	H16	0.962743
O17	H18	0.961359
O19	H20	0.965152
O21	H22	0.961157

Total SCF energy

	Value	Units
Total Energy	-782.04783500	Eh
Nuclear Repulsion	656.46689807	Eh
Electronic Energy	-1438.51473307	Eh
One Electron Energy	-2378.64888782	Eh
Two Electron Energy	940.13415475	Eh
Potential Energy	-1559.37147482	Eh
Kinetic Energy	777.32363982	Eh
Virial Ratio	2.00607751

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85352	1.79834	-1.05518
y	0.32926	-0.12789	0.20137
z	4.34641	-3.24003	1.10638
μ [Debye]			3.91967

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.047835	Eh
Dispersion correction	-0.0075058	Eh
Final Single Point Energy	-781.9836774	Eh
Nuclear Repulsion	656.46689807	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.121186	-0.032506	-0.394173
F	0.833534	-0.528233	-1.315778
F	-0.080596	-0.749170	0.786737
F	0.101092	1.308320	-0.182312
O	-1.486287	-0.236628	-0.995354
H	-2.239763	-0.950644	-0.550230
H	2.392031	0.022424	-1.039807
H	3.350700	-1.332109	2.026268
H	1.845609	3.092789	-0.288117
H	-5.956112	-0.899424	1.080823
O	3.159728	0.400617	-0.544440
H	3.043805	1.428230	-0.515366
O	-3.106165	-1.732235	-0.074213
H	-3.844122	-1.307643	0.448810
H	3.104420	0.007788	0.409155
H	-2.723943	-2.435530	0.460721
O	2.757560	2.873849	-0.505517
H	3.329226	3.508137	-0.063883
O	2.853247	-0.554242	1.756894
H	1.917747	-0.751288	1.888435
O	-5.044576	-0.700666	1.311697
H	-5.035372	0.185468	1.682045
H	-1.540565	-0.171619	-1.955509

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	1.375539
B1	F3	1.381956
B1	O5	1.505518
B1	F2	1.416542
O5	H23	0.963883
O5	H6	1.129460
H6	O13	1.260210
H7	O11	0.988826
H8	O19	0.961821
H9	O17	0.962732
H10	O21	0.961096
O11	H12	1.034539
O11	H15	1.032820
O13	H14	0.999206
O13	H16	0.962742
O17	H18	0.961334
O19	H20	0.965034
O21	H22	0.960456

Total SCF energy

	Value	Units
Total Energy	-782.04783428	Eh
Nuclear Repulsion	656.32826445	Eh
Electronic Energy	-1438.37609873	Eh
One Electron Energy	-2378.36646183	Eh
Two Electron Energy	939.99036310	Eh
Potential Energy	-1559.37489337	Eh
Kinetic Energy	777.32705909	Eh
Virial Ratio	2.00607309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85770	1.80078	-1.05692
y	0.29718	-0.09955	0.19763
z	4.28244	-3.19181	1.09063
μ [Debye]			3.89287

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04783428	Eh
Dispersion correction	-0.00750405	Eh
Final Single Point Energy	-781.98368144	Eh
Nuclear Repulsion	656.32826445	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.121136	-0.030715	-0.391143
F	0.831848	-0.526626	-1.314399
F	-0.079145	-0.748081	0.789338
F	0.102132	1.310068	-0.179145
O	-1.487176	-0.234017	-0.989516
H	-2.240453	-0.947835	-0.544388
H	2.390510	0.022826	-1.039597
H	3.356394	-1.332119	2.024325
H	1.849920	3.094391	-0.289233
H	-5.961099	-0.901897	1.070705
O	3.159705	0.399891	-0.545800
H	3.045044	1.427646	-0.516982
O	-3.106017	-1.732932	-0.071885
H	-3.848213	-1.310728	0.447209
H	3.106068	0.006970	0.407934
H	-2.724051	-2.434252	0.465782
O	2.760861	2.873637	-0.509092
H	3.334806	3.506807	-0.068984
O	2.857807	-0.554637	1.756003
H	1.922791	-0.752233	1.889736
O	-5.051268	-0.704507	1.305361
H	-5.044471	0.179421	1.679901
H	-1.544851	-0.165427	-1.949230

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	1.375678
B1	F3	1.381996
B1	O5	1.505140
B1	F2	1.416513
O5	H23	0.963889
O5	H6	1.129204
H6	O13	1.260491
H7	O11	0.988774
H8	O19	0.961802
H9	O17	0.962748
H10	O21	0.960114
O11	H12	1.034533
O11	H15	1.032895
O13	H14	0.999285
O13	H16	0.962722
O17	H18	0.961256
O19	H20	0.964979
O21	H22	0.960029

Total SCF energy

	Value	Units
Total Energy	-782.04780719	Eh
Nuclear Repulsion	656.23016227	Eh
Electronic Energy	-1438.27796946	Eh
One Electron Energy	-2378.17243199	Eh
Two Electron Energy	939.89446253	Eh
Potential Energy	-1559.37821824	Eh
Kinetic Energy	777.33041105	Eh
Virial Ratio	2.00606871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86070	1.80179	-1.05892
y	0.28644	-0.08697	0.19947
z	4.26281	-3.17186	1.09096
μ [Debye]			3.89756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04780719	Eh
Dispersion correction	-0.0075021	Eh
Final Single Point Energy	-781.98368583	Eh
Nuclear Repulsion	656.23016227	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF35_orca
B	-0.121136	-0.030715	-0.391143
F	0.831848	-0.526626	-1.314399
F	-0.079145	-0.748081	0.789338
F	0.102132	1.310068	-0.179145
O	-1.487176	-0.234017	-0.989516
H	-2.240453	-0.947835	-0.544388
H	2.390510	0.022826	-1.039597
H	3.356394	-1.332119	2.024325
H	1.849920	3.094391	-0.289233
H	-5.961099	-0.901897	1.070705
O	3.159705	0.399891	-0.545800
H	3.045044	1.427646	-0.516982
O	-3.106017	-1.732932	-0.071885
H	-3.848213	-1.310728	0.447209
H	3.106068	0.006970	0.407934
H	-2.724051	-2.434252	0.465782
O	2.760861	2.873637	-0.509092
H	3.334806	3.506807	-0.068984
O	2.857807	-0.554637	1.756003
H	1.922791	-0.752233	1.889736
O	-5.051268	-0.704507	1.305361
H	-5.044471	0.179421	1.679901
H	-1.544851	-0.165427	-1.949230

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	1.375678
B1	F3	1.381996
B1	O5	1.505140
B1	F2	1.416513
O5	H23	0.963889
O5	H6	1.129204
H6	O13	1.260491
H7	O11	0.988774
H8	O19	0.961802
H9	O17	0.962748
H10	O21	0.960114
O11	H12	1.034533
O11	H15	1.032895
O13	H14	0.999285
O13	H16	0.962722
O17	H18	0.961256
O19	H20	0.964979
O21	H22	0.960029

Total SCF energy

	Value	Units
Total Energy	-782.04781644	Eh
Nuclear Repulsion	656.23016227	Eh
Electronic Energy	-1438.27797872	Eh
One Electron Energy	-2378.17297378	Eh
Two Electron Energy	939.89499507	Eh
Potential Energy	-1559.37878296	Eh
Kinetic Energy	777.33096652	Eh
Virial Ratio	2.00606801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86070	1.80178	-1.05893
y	0.28644	-0.08699	0.19944
z	4.26281	-3.17188	1.09093
μ [Debye]			3.89752

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04781644	Eh
Dispersion correction	-0.0075021	Eh
Final Single Point Energy	-781.98369509	Eh
Nuclear Repulsion	656.23016227	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges