/6H2O/6Agua-BF3/basicity/gas CONF27

Title:	/6H2O/6Agua-BF3/basicity/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498389
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 CONF27_orca
B	0.201962	-0.475309	-0.397085
F	-0.631789	0.356555	-1.199828
F	1.016563	0.299276	0.390836
F	-0.608389	-1.322818	0.347671
O	1.062153	-1.281622	-1.314005
H	-1.955076	0.902394	-0.653968
H	2.244989	-1.263629	-1.286804
H	3.337210	0.197693	1.411852
H	-2.579146	3.611214	1.785253
H	-4.010068	-1.269616	1.309227
O	3.441550	-1.249551	-1.231683
H	3.845522	-0.750044	-1.950289
O	-2.812765	1.154048	-0.202476
H	-2.735439	2.068094	0.237893
H	3.757176	-0.862281	-0.350213
H	-3.057595	0.412082	0.474757
O	-2.598369	3.456635	0.836863
H	-3.070800	4.192318	0.437083
O	4.107007	-0.200815	0.994064
H	4.568320	-0.706282	1.668736
O	-3.264987	-0.676591	1.445612
H	-2.467426	-1.220636	1.460203
H	0.680375	-2.105562	-1.634012

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	1.389101
B1	F3	1.372726
B1	O5	1.493590
B1	F2	1.425319
O5	H7	1.183286
O5	H23	0.962827
H6	O13	1.001402
H7	O11	1.197913
H8	O19	0.962259
H9	O17	0.961097
H10	O21	0.961990
O11	H12	0.963896
O11	H15	1.013206
O13	H14	1.017538
O13	H16	1.033973
O17	H18	0.961376
O19	H20	0.960983
O21	H22	0.965558

Total SCF energy

	Value	Units
Total Energy	-782.04955560	Eh
Nuclear Repulsion	654.41851208	Eh
Electronic Energy	-1436.46806767	Eh
One Electron Energy	-2374.77802974	Eh
Two Electron Energy	938.30996206	Eh
Potential Energy	-1559.38106330	Eh
Kinetic Energy	777.33150770	Eh
Virial Ratio	2.00606954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07349	0.42426	-0.64923
y	3.77244	-3.19283	0.57962
z	3.54787	-2.61329	0.93458
μ [Debye]			3.24604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0495556	Eh
Dispersion correction	-0.00736485	Eh
Final Single Point Energy	-781.98519609	Eh
Nuclear Repulsion	654.41851208	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201992	-0.475222	-0.397266
F	-0.631922	0.356337	-1.200201
F	1.016558	0.299635	0.390428
F	-0.608212	-1.322633	0.347785
O	1.062213	-1.281689	-1.313967
H	-1.955033	0.902263	-0.654304
H	2.244998	-1.263923	-1.286868
H	3.336943	0.198239	1.411499
H	-2.577512	3.610362	1.785241
H	-4.010399	-1.269320	1.309242
O	3.441650	-1.249603	-1.231650
H	3.845754	-0.750169	-1.950240
O	-2.812645	1.154126	-0.202771
H	-2.735127	2.068090	0.237759
H	3.757138	-0.862358	-0.350119
H	-3.057611	0.412165	0.474373
O	-2.597878	3.456527	0.836899
H	-3.071775	4.191868	0.438340
O	4.106740	-0.200540	0.994052
H	4.567661	-0.705885	1.669020
O	-3.265243	-0.676370	1.445521
H	-2.467820	-1.220569	1.460528
H	0.680511	-2.105772	-1.633618

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	1.389114
B1	F3	1.372728
B1	O5	1.493556
B1	F2	1.425345
O5	H7	1.183229
O5	H23	0.962801
H6	O13	1.001407
H7	O11	1.198011
H8	O19	0.962224
H9	O17	0.960954
H10	O21	0.961987
O11	H12	0.963901
O11	H15	1.013207
O13	H14	1.017549
O13	H16	1.033943
O17	H18	0.961329
O19	H20	0.960939
O21	H22	0.965537

Total SCF energy

	Value	Units
Total Energy	-782.04957243	Eh
Nuclear Repulsion	654.42308282	Eh
Electronic Energy	-1436.47265526	Eh
One Electron Energy	-2374.78657016	Eh
Two Electron Energy	938.31391490	Eh
Potential Energy	-1559.38186931	Eh
Kinetic Energy	777.33229687	Eh
Virial Ratio	2.00606854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07407	0.42404	-0.65004
y	3.77078	-3.19241	0.57838
z	3.55058	-2.61446	0.93612
μ [Debye]			3.24853

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04957243	Eh
Dispersion correction	-0.00736491	Eh
Final Single Point Energy	-781.98521689	Eh
Nuclear Repulsion	654.42308282	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201948	-0.475228	-0.397268
F	-0.631840	0.356405	-1.200282
F	1.016459	0.299571	0.390546
F	-0.608392	-1.322601	0.347692
O	1.062245	-1.281681	-1.313886
H	-1.954955	0.902142	-0.654479
H	2.244968	-1.263886	-1.286816
H	3.336481	0.198431	1.411414
H	-2.577616	3.609893	1.785601
H	-4.010601	-1.269117	1.309372
O	3.441696	-1.249749	-1.231630
H	3.845860	-0.750538	-1.950334
O	-2.812601	1.154017	-0.202980
H	-2.735138	2.067948	0.237635
H	3.757130	-0.862242	-0.350212
H	-3.057574	0.412132	0.474176
O	-2.597709	3.456057	0.837306
H	-3.070507	4.191894	0.438383
O	4.106385	-0.200097	0.993947
H	4.567523	-0.705189	1.668944
O	-3.265371	-0.676253	1.445619
H	-2.468021	-1.220543	1.460460
H	0.680612	-2.105806	-1.633524

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	1.389121
B1	F3	1.372732
B1	O5	1.493541
B1	F2	1.425359
O5	H7	1.183167
O5	H23	0.962805
H6	O13	1.001423
H7	O11	1.198083
H8	O19	0.962214
H9	O17	0.960902
H10	O21	0.961987
O11	H12	0.963896
O11	H15	1.013192
O13	H14	1.017552
O13	H16	1.033898
O17	H18	0.961319
O19	H20	0.960930
O21	H22	0.965525

Total SCF energy

	Value	Units
Total Energy	-782.04955369	Eh
Nuclear Repulsion	654.43293954	Eh
Electronic Energy	-1436.48249323	Eh
One Electron Energy	-2374.80549081	Eh
Two Electron Energy	938.32299758	Eh
Potential Energy	-1559.38178720	Eh
Kinetic Energy	777.33223351	Eh
Virial Ratio	2.00606860

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07311	0.42383	-0.64929
y	3.77096	-3.19213	0.57883
z	3.55026	-2.61492	0.93534
μ [Debye]			3.24662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04955369	Eh
Dispersion correction	-0.00736512	Eh
Final Single Point Energy	-781.98519656	Eh
Nuclear Repulsion	654.43293954	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201936	-0.475251	-0.397280
F	-0.631770	0.356366	-1.200419
F	1.016375	0.299600	0.390557
F	-0.608495	-1.322555	0.347656
O	1.062286	-1.281729	-1.313819
H	-1.954907	0.901888	-0.654841
H	2.244916	-1.263804	-1.286755
H	3.335988	0.199046	1.411128
H	-2.576672	3.609282	1.785939
H	-4.010924	-1.268894	1.309298
O	3.441740	-1.249951	-1.231606
H	3.845949	-0.750846	-1.950346
O	-2.812464	1.153980	-0.203243
H	-2.734691	2.067835	0.237490
H	3.757060	-0.862219	-0.350267
H	-3.057532	0.412261	0.473976
O	-2.597107	3.455683	0.837564
H	-3.070388	4.191404	0.438967
O	4.105954	-0.199583	0.993839
H	4.567030	-0.704505	1.669031
O	-3.265674	-0.676072	1.445617
H	-2.468367	-1.220421	1.460555
H	0.680742	-2.105953	-1.633362

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	1.389119
B1	F3	1.372732
B1	O5	1.493537
B1	F2	1.425372
O5	H7	1.183075
O5	H23	0.962823
H6	O13	1.001447
H7	O11	1.198174
H8	O19	0.962228
H9	O17	0.960950
H10	O21	0.961987
O11	H12	0.963887
O11	H15	1.013174
O13	H14	1.017558
O13	H16	1.033843
O17	H18	0.961332
O19	H20	0.960948
O21	H22	0.965524

Total SCF energy

	Value	Units
Total Energy	-782.04956169	Eh
Nuclear Repulsion	654.44377226	Eh
Electronic Energy	-1436.49333396	Eh
One Electron Energy	-2374.82658018	Eh
Two Electron Energy	938.33324623	Eh
Potential Energy	-1559.38171997	Eh
Kinetic Energy	777.33215828	Eh
Virial Ratio	2.00606871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07291	0.42342	-0.64949
y	3.77086	-3.19217	0.57868
z	3.55076	-2.61525	0.93551
μ [Debye]			3.24704

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04956169	Eh
Dispersion correction	-0.00736538	Eh
Final Single Point Energy	-781.98520321	Eh
Nuclear Repulsion	654.44377226	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.202008	-0.475310	-0.397489
F	-0.631689	0.356002	-1.201002
F	1.016396	0.299885	0.390071
F	-0.608400	-1.322373	0.347685
O	1.062359	-1.282140	-1.313756
H	-1.954202	0.901772	-0.655298
H	2.244781	-1.264516	-1.286729
H	3.334540	0.200579	1.410381
H	-2.573940	3.607375	1.786871
H	-4.011984	-1.268117	1.309523
O	3.441855	-1.250191	-1.231474
H	3.846047	-0.751177	-1.950282
O	-2.812076	1.153846	-0.204197
H	-2.734318	2.067487	0.237078
H	3.756712	-0.861915	-0.350259
H	-3.057610	0.412239	0.472793
O	-2.595748	3.454504	0.838339
H	-3.069333	4.190633	0.440833
O	4.104872	-0.197994	0.993668
H	4.565719	-0.702525	1.669331
O	-3.266442	-0.675562	1.445414
H	-2.469433	-1.220326	1.460946
H	0.680874	-2.106604	-1.632774

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	1.389086
B1	F3	1.372737
B1	O5	1.493561
B1	F2	1.425399
O5	H7	1.182862
O5	H23	0.962831
H6	O13	1.001489
H7	O11	1.198434
H8	O19	0.962248
H9	O17	0.961019
H10	O21	0.961988
O11	H12	0.963883
O11	H15	1.013130
O13	H14	1.017600
O13	H16	1.033723
O17	H18	0.961343
O19	H20	0.960964
O21	H22	0.965522

Total SCF energy

	Value	Units
Total Energy	-782.04955311	Eh
Nuclear Repulsion	654.47110763	Eh
Electronic Energy	-1436.52066074	Eh
One Electron Energy	-2374.87979046	Eh
Two Electron Energy	938.35912972	Eh
Potential Energy	-1559.38135761	Eh
Kinetic Energy	777.33180449	Eh
Virial Ratio	2.00606916

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07375	0.42322	-0.65054
y	3.77049	-3.19221	0.57828
z	3.55467	-2.61713	0.93754
μ [Debye]			3.25170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04955311	Eh
Dispersion correction	-0.00736591	Eh
Final Single Point Energy	-781.98519427	Eh
Nuclear Repulsion	654.47110763	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201921	-0.475376	-0.397444
F	-0.631781	0.356066	-1.200792
F	1.016347	0.299677	0.390213
F	-0.608423	-1.322583	0.347608
O	1.062277	-1.282099	-1.313832
H	-1.954713	0.901536	-0.655485
H	2.244739	-1.264399	-1.286748
H	3.334955	0.200482	1.410509
H	-2.574866	3.607890	1.786639
H	-4.011749	-1.268383	1.309309
O	3.441744	-1.250038	-1.231423
H	3.845991	-0.751062	-1.950244
O	-2.812167	1.153971	-0.203811
H	-2.733657	2.067546	0.237460
H	3.756730	-0.861871	-0.350190
H	-3.057648	0.412335	0.473235
O	-2.595635	3.454936	0.838160
H	-3.069427	4.190714	0.440292
O	4.105153	-0.198232	0.993725
H	4.565935	-0.702911	1.669287
O	-3.266305	-0.675763	1.445430
H	-2.469209	-1.220398	1.460790
H	0.680775	-2.106471	-1.633013

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	1.389071
B1	F3	1.372735
B1	O5	1.493580
B1	F2	1.425385
O5	H7	1.182905
O5	H23	0.962813
H6	O13	1.001479
H7	O11	1.198369
H8	O19	0.962230
H9	O17	0.960957
H10	O21	0.961984
O11	H12	0.963896
O11	H15	1.013144
O13	H14	1.017597
O13	H16	1.033768
O17	H18	0.961326
O19	H20	0.960940
O21	H22	0.965518

Total SCF energy

	Value	Units
Total Energy	-782.04957018	Eh
Nuclear Repulsion	654.46545411	Eh
Electronic Energy	-1436.51502429	Eh
One Electron Energy	-2374.86860310	Eh
Two Electron Energy	938.35357881	Eh
Potential Energy	-1559.38194402	Eh
Kinetic Energy	777.33237384	Eh
Virial Ratio	2.00606844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07352	0.42247	-0.65105
y	3.77108	-3.19291	0.57818
z	3.55340	-2.61685	0.93654
μ [Debye]			3.25039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04957018	Eh
Dispersion correction	-0.00736578	Eh
Final Single Point Energy	-781.98521249	Eh
Nuclear Repulsion	654.46545411	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201788	-0.475488	-0.397488
F	-0.631843	0.355894	-1.200972
F	1.016102	0.299670	0.390175
F	-0.608604	-1.322631	0.347555
O	1.062269	-1.282201	-1.313791
H	-1.954669	0.901441	-0.655614
H	2.244654	-1.264084	-1.286650
H	3.334568	0.200916	1.410225
H	-2.573683	3.607410	1.786749
H	-4.012025	-1.268301	1.309180
O	3.441712	-1.250146	-1.231281
H	3.846119	-0.751545	-1.950275
O	-2.812136	1.153918	-0.203964
H	-2.733596	2.067515	0.237283
H	3.756738	-0.861641	-0.350219
H	-3.057629	0.412384	0.473158
O	-2.595194	3.454706	0.838281
H	-3.069099	4.190711	0.440987
O	4.104886	-0.197781	0.993675
H	4.565686	-0.702137	1.669449
O	-3.266493	-0.675796	1.445312
H	-2.469495	-1.220553	1.460760
H	0.680930	-2.106694	-1.632859

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	1.389056
B1	F3	1.372731
B1	O5	1.493595
B1	F2	1.425385
O5	H7	1.182835
O5	H23	0.962815
H6	O13	1.001490
H7	O11	1.198419
H8	O19	0.962218
H9	O17	0.960923
H10	O21	0.961983
O11	H12	0.963899
O11	H15	1.013138
O13	H14	1.017608
O13	H16	1.033747
O17	H18	0.961318
O19	H20	0.960928
O21	H22	0.965507

Total SCF energy

	Value	Units
Total Energy	-782.04955520	Eh
Nuclear Repulsion	654.47359923	Eh
Electronic Energy	-1436.52315443	Eh
One Electron Energy	-2374.88433712	Eh
Two Electron Energy	938.36118270	Eh
Potential Energy	-1559.38191330	Eh
Kinetic Energy	777.33235810	Eh
Virial Ratio	2.00606844

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07185	0.42147	-0.65038
y	3.77207	-3.19346	0.57861
z	3.55426	-2.61728	0.93698
μ [Debye]			3.25084

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.0495552	Eh
Dispersion correction	-0.0073659	Eh
Final Single Point Energy	-781.98519681	Eh
Nuclear Repulsion	654.47359923	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201736	-0.475678	-0.397648
F	-0.631775	0.355614	-1.201369
F	1.016053	0.299610	0.389897
F	-0.608753	-1.322587	0.347489
O	1.062232	-1.282645	-1.313786
H	-1.954457	0.901197	-0.656042
H	2.244497	-1.264699	-1.286618
H	3.333787	0.202247	1.409549
H	-2.571921	3.606269	1.787355
H	-4.012757	-1.267946	1.309083
O	3.441706	-1.250176	-1.231126
H	3.846004	-0.751414	-1.950055
O	-2.811869	1.153922	-0.204378
H	-2.732868	2.067316	0.237250
H	3.756399	-0.861493	-0.350042
H	-3.057738	0.412342	0.472479
O	-2.593748	3.454188	0.838754
H	-3.068313	4.190187	0.442189
O	4.104322	-0.196590	0.993510
H	4.564875	-0.700589	1.669738
O	-3.267062	-0.675609	1.445042
H	-2.470253	-1.220621	1.460927
H	0.680892	-2.107273	-1.632524

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	1.389020
B1	F3	1.372738
B1	O5	1.493639
B1	F2	1.425396
O5	H7	1.182713
O5	H23	0.962822
H6	O13	1.001512
H7	O11	1.198582
H8	O19	0.962228
H9	O17	0.960962
H10	O21	0.961982
O11	H12	0.963888
O11	H15	1.013122
O13	H14	1.017627
O13	H16	1.033696
O17	H18	0.961338
O19	H20	0.960941
O21	H22	0.965502

Total SCF energy

	Value	Units
Total Energy	-782.04956037	Eh
Nuclear Repulsion	654.48969502	Eh
Electronic Energy	-1436.53925539	Eh
One Electron Energy	-2374.91572180	Eh
Two Electron Energy	938.37646641	Eh
Potential Energy	-1559.38171365	Eh
Kinetic Energy	777.33215328	Eh
Virial Ratio	2.00606871

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07227	0.42032	-0.65195
y	3.77266	-3.19464	0.57802
z	3.55702	-2.61852	0.93850
μ [Debye]			3.25502

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04956037	Eh
Dispersion correction	-0.0073662	Eh
Final Single Point Energy	-781.98520131	Eh
Nuclear Repulsion	654.48969502	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF27_orca
B	0.201736	-0.475678	-0.397648
F	-0.631775	0.355614	-1.201369
F	1.016053	0.299610	0.389897
F	-0.608753	-1.322587	0.347489
O	1.062232	-1.282645	-1.313786
H	-1.954457	0.901197	-0.656042
H	2.244497	-1.264699	-1.286618
H	3.333787	0.202247	1.409549
H	-2.571921	3.606269	1.787355
H	-4.012757	-1.267946	1.309083
O	3.441706	-1.250176	-1.231126
H	3.846004	-0.751414	-1.950055
O	-2.811869	1.153922	-0.204378
H	-2.732868	2.067316	0.237250
H	3.756399	-0.861493	-0.350042
H	-3.057738	0.412342	0.472479
O	-2.593748	3.454188	0.838754
H	-3.068313	4.190187	0.442189
O	4.104322	-0.196590	0.993510
H	4.564875	-0.700589	1.669738
O	-3.267062	-0.675609	1.445042
H	-2.470253	-1.220621	1.460927
H	0.680892	-2.107273	-1.632524

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	1.389020
B1	F3	1.372738
B1	O5	1.493639
B1	F2	1.425396
O5	H7	1.182713
O5	H23	0.962822
H6	O13	1.001512
H7	O11	1.198582
H8	O19	0.962228
H9	O17	0.960962
H10	O21	0.961982
O11	H12	0.963888
O11	H15	1.013122
O13	H14	1.017627
O13	H16	1.033696
O17	H18	0.961338
O19	H20	0.960941
O21	H22	0.965502

Total SCF energy

	Value	Units
Total Energy	-782.04956049	Eh
Nuclear Repulsion	654.48969502	Eh
Electronic Energy	-1436.53925551	Eh
One Electron Energy	-2374.91566716	Eh
Two Electron Energy	938.37641164	Eh
Potential Energy	-1559.38175750	Eh
Kinetic Energy	777.33219701	Eh
Virial Ratio	2.00606866

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.07227	0.42022	-0.65205
y	3.77266	-3.19455	0.57810
z	3.55702	-2.61857	0.93844
μ [Debye]			3.25513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04956049	Eh
Dispersion correction	-0.0073662	Eh
Final Single Point Energy	-781.98520144	Eh
Nuclear Repulsion	654.48969502	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