/6H2O/6Agua-BF3/acidity/gas CONF6

Title:	/6H2O/6Agua-BF3/acidity/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498576
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.484990	0.131950	0.293632
F	-0.787012	0.450168	1.498011
F	-2.816539	-0.115812	0.611799
F	-1.386915	1.245065	-0.561060
O	-0.872336	-1.014324	-0.369796
H	-1.205120	-1.827424	0.015768
H	0.012373	-1.396355	2.441555
H	1.734510	-0.898119	-1.975160
H	2.144007	-0.446474	0.257962
O	1.161234	2.105805	-1.736459
H	1.300125	1.269541	-2.217580
O	2.073147	1.312073	0.767833
H	1.215639	1.247898	1.201870
H	0.245921	2.034742	-1.438963
H	1.863142	1.698956	-0.106814
O	1.264579	-0.543670	-2.750778
H	0.343952	-0.699681	-2.513736
O	0.489176	-2.228443	2.503300
H	1.162135	-2.141853	1.818928
O	1.898656	-1.328650	-0.088822
H	0.925030	-1.270126	-0.139659

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	F3	1.391272
B1	F2	1.427923
B1	F4	1.406820
B1	O5	1.459255
O5	H6	0.959446
H7	O18	0.961002
H8	O16	0.973680
H9	O20	0.979128
O10	H11	0.974734
O10	H14	0.965066
O12	H13	0.963238
O12	H15	0.979177
O16	H17	0.963370
O18	H19	0.963710
O20	H21	0.976707

Total SCF energy

	Value	Units
Total Energy	-781.17777360	Eh
Nuclear Repulsion	667.07588593	Eh
Electronic Energy	-1448.25365952	Eh
One Electron Energy	-2426.71108113	Eh
Two Electron Energy	978.45742160	Eh
Potential Energy	-1557.75493708	Eh
Kinetic Energy	776.57716348	Eh
Virial Ratio	2.00592422

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.16416	-15.57706	-0.41290
y	-3.93890	3.77627	-0.16263
z	-4.29622	3.89376	-0.40246
μ [Debye]			1.52276

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1777736	Eh
Dispersion correction	-0.0085446	Eh
Final Single Point Energy	-781.11101721	Eh
Nuclear Repulsion	667.07588593	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.484427	0.134225	0.290803
F	-0.781260	0.455207	1.492543
F	-2.815025	-0.113434	0.614448
F	-1.390191	1.244501	-0.567709
O	-0.873414	-1.013167	-0.371381
H	-1.206136	-1.825754	0.015956
H	0.012256	-1.400189	2.443384
H	1.733011	-0.896723	-1.970119
H	2.146730	-0.444504	0.253544
O	1.156760	2.104573	-1.735694
H	1.297029	1.267998	-2.215973
O	2.074714	1.312621	0.771007
H	1.216864	1.247304	1.204300
H	0.241272	2.033909	-1.439044
H	1.864188	1.697221	-0.104416
O	1.266369	-0.546093	-2.749569
H	0.344506	-0.700267	-2.516323
O	0.489653	-2.232139	2.501018
H	1.164261	-2.143782	1.818846
O	1.898100	-1.330150	-0.082159
H	0.925455	-1.266095	-0.141639

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	F3	1.391608
B1	F2	1.428864
B1	F4	1.406640
B1	O5	1.458881
O5	H6	0.959704
H7	O18	0.960922
H8	O16	0.973775
H9	O20	0.979225
O10	H11	0.974783
O10	H14	0.964942
O12	H13	0.963284
O12	H15	0.979083
O16	H17	0.963330
O18	H19	0.963463
O20	H21	0.976565

Total SCF energy

	Value	Units
Total Energy	-781.17780367	Eh
Nuclear Repulsion	667.07053679	Eh
Electronic Energy	-1448.24834046	Eh
One Electron Energy	-2426.69825077	Eh
Two Electron Energy	978.44991031	Eh
Potential Energy	-1557.75264724	Eh
Kinetic Energy	776.57484357	Eh
Virial Ratio	2.00592726

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.15617	-15.57002	-0.41386
y	-3.95045	3.79313	-0.15732
z	-4.27801	3.86980	-0.40821
μ [Debye]			1.53070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17780367	Eh
Dispersion correction	-0.00854518	Eh
Final Single Point Energy	-781.11104539	Eh
Nuclear Repulsion	667.07053679	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.482245	0.140365	0.281945
F	-0.765373	0.471320	1.476030
F	-2.809967	-0.106349	0.621687
F	-1.399314	1.242090	-0.588077
O	-0.875401	-1.010485	-0.375825
H	-1.207483	-1.821320	0.016976
H	0.011232	-1.411433	2.448418
H	1.732631	-0.899109	-1.967852
H	2.150053	-0.445256	0.264969
O	1.143685	2.102288	-1.733919
H	1.287471	1.266125	-2.213627
O	2.081556	1.314760	0.775506
H	1.225297	1.244391	1.211678
H	0.228401	2.031016	-1.437452
H	1.864384	1.700000	-0.097400
O	1.268763	-0.547514	-2.748414
H	0.345686	-0.705481	-2.523052
O	0.489933	-2.242723	2.498606
H	1.167150	-2.152690	1.819959
O	1.898327	-1.325478	-0.081898
H	0.925934	-1.259268	-0.136466

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	F3	1.392529
B1	F2	1.431529
B1	F4	1.406277
B1	O5	1.457867
O5	H6	0.960221
H7	O18	0.960581
H8	O16	0.973689
H9	O20	0.979017
O10	H11	0.974660
O10	H14	0.964737
O12	H13	0.963523
O12	H15	0.978539
O16	H17	0.963230
O18	H19	0.962959
O20	H21	0.976171

Total SCF energy

	Value	Units
Total Energy	-781.17776074	Eh
Nuclear Repulsion	667.02115647	Eh
Electronic Energy	-1448.19891721	Eh
One Electron Energy	-2426.61746642	Eh
Two Electron Energy	978.41854922	Eh
Potential Energy	-1557.75035524	Eh
Kinetic Energy	776.57259450	Eh
Virial Ratio	2.00593012

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.12928	-15.54681	-0.41753
y	-4.00943	3.83128	-0.17816
z	-4.18465	3.80872	-0.37593
μ [Debye]			1.49815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17776074	Eh
Dispersion correction	-0.00854047	Eh
Final Single Point Energy	-781.11107523	Eh
Nuclear Repulsion	667.02115647	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.480651	0.139933	0.280090
F	-0.760788	0.475391	1.471116
F	-2.807031	-0.103234	0.626549
F	-1.400868	1.238669	-0.593782
O	-0.876424	-1.013141	-0.375625
H	-1.208836	-1.822363	0.018797
H	0.011542	-1.412405	2.446899
H	1.734314	-0.896941	-1.967474
H	2.148772	-0.442208	0.262620
O	1.141306	2.102931	-1.732867
H	1.286321	1.266759	-2.211825
O	2.083066	1.317459	0.776649
H	1.226068	1.246408	1.211151
H	0.227191	2.027983	-1.432928
H	1.866341	1.701498	-0.096766
O	1.269242	-0.548755	-2.748807
H	0.346786	-0.707319	-2.522020
O	0.489286	-2.243931	2.498029
H	1.161960	-2.156082	1.814245
O	1.897948	-1.324623	-0.079305
H	0.925185	-1.260799	-0.132994

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	F3	1.392282
B1	F2	1.431530
B1	F4	1.406143
B1	O5	1.457612
O5	H6	0.959639
H7	O18	0.960359
H8	O16	0.973656
H9	O20	0.979021
O10	H11	0.974481
O10	H14	0.964980
O12	H13	0.963476
O12	H15	0.978422
O16	H17	0.963068
O18	H19	0.963207
O20	H21	0.976332

Total SCF energy

	Value	Units
Total Energy	-781.17779552	Eh
Nuclear Repulsion	667.09052056	Eh
Electronic Energy	-1448.26831608	Eh
One Electron Energy	-2426.74130041	Eh
Two Electron Energy	978.47298433	Eh
Potential Energy	-1557.75237532	Eh
Kinetic Energy	776.57457979	Eh
Virial Ratio	2.00592759

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.11432	-15.53510	-0.42078
y	-4.01686	3.83384	-0.18302
z	-4.17210	3.79456	-0.37754
μ [Debye]			1.51037

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17779552	Eh
Dispersion correction	-0.00854309	Eh
Final Single Point Energy	-781.11108642	Eh
Nuclear Repulsion	667.09052056	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.478662	0.137493	0.279378
F	-0.754966	0.477499	1.466125
F	-2.803624	-0.099014	0.633384
F	-1.399725	1.231168	-0.600752
O	-0.878935	-1.019553	-0.372671
H	-1.213318	-1.826363	0.023340
H	0.015062	-1.409098	2.445890
H	1.735221	-0.897165	-1.966562
H	2.145471	-0.439395	0.263762
O	1.139602	2.103993	-1.729136
H	1.284844	1.270364	-2.211814
O	2.085883	1.320955	0.776316
H	1.228302	1.252262	1.209914
H	0.225885	2.024392	-1.427837
H	1.870272	1.706370	-0.096628
O	1.270417	-0.549153	-2.747909
H	0.348315	-0.709327	-2.521025
O	0.478787	-2.249349	2.487522
H	1.159863	-2.155257	1.812068
O	1.897399	-1.323655	-0.075602
H	0.924655	-1.261957	-0.136067

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	F3	1.391682
B1	F2	1.430982
B1	F4	1.406053
B1	O5	1.457256
O5	H6	0.958947
H7	O18	0.960623
H8	O16	0.973477
H9	O20	0.979093
O10	H11	0.974172
O10	H14	0.965399
O12	H13	0.963416
O12	H15	0.978297
O16	H17	0.963018
O18	H19	0.963824
O20	H21	0.976572

Total SCF energy

	Value	Units
Total Energy	-781.17789062	Eh
Nuclear Repulsion	667.35612768	Eh
Electronic Energy	-1448.53401829	Eh
One Electron Energy	-2427.28459700	Eh
Two Electron Energy	978.75057871	Eh
Potential Energy	-1557.75623421	Eh
Kinetic Energy	776.57834359	Eh
Virial Ratio	2.00592284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.10057	-15.51169	-0.41112
y	-3.99865	3.82567	-0.17298
z	-4.15817	3.78750	-0.37066
μ [Debye]			1.47410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17789062	Eh
Dispersion correction	-0.00854673	Eh
Final Single Point Energy	-781.11109434	Eh
Nuclear Repulsion	667.35612768	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.478546	0.136488	0.280208
F	-0.752761	0.476769	1.465627
F	-2.803857	-0.098657	0.633953
F	-1.397573	1.228176	-0.602633
O	-0.880272	-1.021773	-0.370851
H	-1.213979	-1.828481	0.027250
H	0.011307	-1.410289	2.441926
H	1.735224	-0.896786	-1.966936
H	2.145329	-0.439402	0.265451
O	1.139510	2.105288	-1.728121
H	1.286642	1.271917	-2.210880
O	2.086833	1.321937	0.775899
H	1.229149	1.253753	1.209531
H	0.225480	2.024349	-1.428496
H	1.871367	1.706244	-0.097784
O	1.270398	-0.548504	-2.748127
H	0.348162	-0.708728	-2.521219
O	0.480971	-2.246762	2.489878
H	1.156583	-2.156735	1.808777
O	1.896716	-1.322601	-0.076334
H	0.924069	-1.261000	-0.135434

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	F3	1.391718
B1	F2	1.431004
B1	F4	1.406324
B1	O5	1.457182
O5	H6	0.959491
H7	O18	0.960505
H8	O16	0.973459
H9	O20	0.979115
O10	H11	0.974275
O10	H14	0.965286
O12	H13	0.963487
O12	H15	0.978488
O16	H17	0.963161
O18	H19	0.963564
O20	H21	0.976386

Total SCF energy

	Value	Units
Total Energy	-781.17792422	Eh
Nuclear Repulsion	667.38603228	Eh
Electronic Energy	-1448.56395650	Eh
One Electron Energy	-2427.33998743	Eh
Two Electron Energy	978.77603092	Eh
Potential Energy	-1557.75474018	Eh
Kinetic Energy	776.57681596	Eh
Virial Ratio	2.00592486

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.08821	-15.50726	-0.41905
y	-3.99449	3.81837	-0.17612
z	-4.16103	3.78475	-0.37628
μ [Debye]			1.49989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17792422	Eh
Dispersion correction	-0.00854784	Eh
Final Single Point Energy	-781.11109769	Eh
Nuclear Repulsion	667.38603228	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF6_orca
B	-1.478546	0.136488	0.280208
F	-0.752761	0.476769	1.465627
F	-2.803857	-0.098657	0.633953
F	-1.397573	1.228176	-0.602633
O	-0.880272	-1.021773	-0.370851
H	-1.213979	-1.828481	0.027250
H	0.011307	-1.410289	2.441926
H	1.735224	-0.896786	-1.966936
H	2.145329	-0.439402	0.265451
O	1.139510	2.105288	-1.728121
H	1.286642	1.271917	-2.210880
O	2.086833	1.321937	0.775899
H	1.229149	1.253753	1.209531
H	0.225480	2.024349	-1.428496
H	1.871367	1.706244	-0.097784
O	1.270398	-0.548504	-2.748127
H	0.348162	-0.708728	-2.521219
O	0.480971	-2.246762	2.489878
H	1.156583	-2.156735	1.808777
O	1.896716	-1.322601	-0.076334
H	0.924069	-1.261000	-0.135434

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	F3	1.391718
B1	F2	1.431004
B1	F4	1.406324
B1	O5	1.457182
O5	H6	0.959491
H7	O18	0.960505
H8	O16	0.973459
H9	O20	0.979115
O10	H11	0.974275
O10	H14	0.965286
O12	H13	0.963487
O12	H15	0.978488
O16	H17	0.963161
O18	H19	0.963564
O20	H21	0.976386

Total SCF energy

	Value	Units
Total Energy	-781.17791812	Eh
Nuclear Repulsion	667.38603228	Eh
Electronic Energy	-1448.56395041	Eh
One Electron Energy	-2427.33951706	Eh
Two Electron Energy	978.77556665	Eh
Potential Energy	-1557.75437909	Eh
Kinetic Energy	776.57646097	Eh
Virial Ratio	2.00592531

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.08821	-15.50717	-0.41896
y	-3.99449	3.81851	-0.17597
z	-4.16103	3.78464	-0.37639
μ [Debye]			1.49979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17791812	Eh
Dispersion correction	-0.00854784	Eh
Final Single Point Energy	-781.11109159	Eh
Nuclear Repulsion	667.38603228	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