/6H2O/6Agua-BF3/acidity/gas CONF7

Title:	/6H2O/6Agua-BF3/acidity/gas CONF7_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498578
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 CONF7_orca
B	-1.800976	-0.269339	-0.054060
F	-1.640389	-1.634011	0.286754
F	-1.316795	-0.071224	-1.356973
F	-3.155507	0.049051	0.025935
O	-1.017292	0.586519	0.855169
H	-1.514601	0.716643	1.665566
H	2.195891	0.235228	0.995276
H	-0.029369	2.185156	0.510809
H	1.476657	-1.858364	0.882883
O	1.464981	-0.866653	-1.959212
H	0.552615	-0.554230	-1.957167
O	2.777917	1.080051	-0.514960
H	2.138473	1.802932	-0.461539
H	1.460404	-1.566058	-1.274910
H	2.377965	0.428970	-1.130369
O	0.665159	2.860233	0.611076
H	1.143880	2.562421	1.389601
O	1.673839	-0.183530	1.709850
H	0.755899	0.025536	1.476963
O	1.185584	-2.551639	0.259545
H	0.224140	-2.475261	0.278828

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	1.393745
B1	F2	1.415723
B1	F3	1.404017
B1	O5	1.474229
O5	H6	0.959683
H7	O18	0.979037
H8	O16	0.973731
H9	O20	0.976680
O10	H14	0.978498
O10	H11	0.964378
O12	H13	0.966592
O12	H15	0.981120
O16	H17	0.961232
O18	H19	0.969824
O20	H21	0.964666

Total SCF energy

	Value	Units
Total Energy	-781.18171981	Eh
Nuclear Repulsion	662.36960820	Eh
Electronic Energy	-1443.55132801	Eh
One Electron Energy	-2417.50487004	Eh
Two Electron Energy	973.95354203	Eh
Potential Energy	-1557.74311659	Eh
Kinetic Energy	776.56139678	Eh
Virial Ratio	2.00594972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.89794	-18.50836	-0.61042
y	3.87170	-3.42795	0.44375
z	3.35570	-2.43971	0.91599
μ [Debye]			3.01669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18171981	Eh
Dispersion correction	-0.00841696	Eh
Final Single Point Energy	-781.11315311	Eh
Nuclear Repulsion	662.3696082	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.799670	-0.268855	-0.053435
F	-1.636509	-1.633938	0.284290
F	-1.318433	-0.067487	-1.356621
F	-3.154578	0.047425	0.028722
O	-1.016186	0.585552	0.855830
H	-1.514035	0.717147	1.665180
H	2.196720	0.233651	0.998345
H	-0.029279	2.185365	0.507320
H	1.476733	-1.859238	0.881967
O	1.463437	-0.865384	-1.959269
H	0.550474	-0.554475	-1.953979
O	2.778241	1.078263	-0.516063
H	2.140019	1.801856	-0.461846
H	1.462261	-1.563351	-1.273976
H	2.377482	0.428954	-1.132883
O	0.668155	2.856571	0.607217
H	1.138098	2.564022	1.391789
O	1.672126	-0.181376	1.713636
H	0.754452	0.024619	1.476232
O	1.185120	-2.553806	0.261040
H	0.223843	-2.473083	0.275566

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	1.393757
B1	F2	1.415673
B1	F3	1.403721
B1	O5	1.473303
O5	H6	0.959280
H7	O18	0.979330
H8	O16	0.973094
H9	O20	0.976224
O10	H14	0.978154
O10	H11	0.964466
O12	H13	0.966361
O12	H15	0.981161
O16	H17	0.960200
O18	H19	0.970010
O20	H21	0.964770

Total SCF energy

	Value	Units
Total Energy	-781.18178058	Eh
Nuclear Repulsion	662.50239252	Eh
Electronic Energy	-1443.68417311	Eh
One Electron Energy	-2417.76821485	Eh
Two Electron Energy	974.08404174	Eh
Potential Energy	-1557.75054341	Eh
Kinetic Energy	776.56876283	Eh
Virial Ratio	2.00594026

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.88600	-18.50379	-0.61779
y	3.87289	-3.41904	0.45385
z	3.35127	-2.43672	0.91454
μ [Debye]			3.03320

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18178058	Eh
Dispersion correction	-0.00842007	Eh
Final Single Point Energy	-781.11318115	Eh
Nuclear Repulsion	662.50239252	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.796684	-0.268352	-0.052204
F	-1.627265	-1.634728	0.277448
F	-1.322951	-0.059499	-1.356455
F	-3.152552	0.042802	0.036283
O	-1.013221	0.582044	0.857134
H	-1.512800	0.718728	1.663805
H	2.197364	0.236878	1.006989
H	-0.022373	2.180072	0.490573
H	1.475408	-1.868011	0.887520
O	1.458294	-0.859723	-1.960089
H	0.543956	-0.552254	-1.948013
O	2.783561	1.073941	-0.519734
H	2.146343	1.797369	-0.457169
H	1.462576	-1.560277	-1.278734
H	2.377258	0.428009	-1.136498
O	0.663889	2.858628	0.605839
H	1.128720	2.566025	1.391160
O	1.669383	-0.179385	1.719302
H	0.752099	0.028020	1.480139
O	1.184370	-2.555817	0.260684
H	0.223082	-2.472030	0.271071

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	1.393924
B1	F2	1.415753
B1	F3	1.403251
B1	O5	1.471014
O5	H6	0.958634
H7	O18	0.979504
H8	O16	0.971947
H9	O20	0.975040
O10	H14	0.977261
O10	H11	0.964726
O12	H13	0.966079
O12	H15	0.981177
O16	H17	0.958339
O18	H19	0.970374
O20	H21	0.964988

Total SCF energy

	Value	Units
Total Energy	-781.18172402	Eh
Nuclear Repulsion	662.59620138	Eh
Electronic Energy	-1443.77792541	Eh
One Electron Energy	-2417.94165695	Eh
Two Electron Energy	974.16373155	Eh
Potential Energy	-1557.76079211	Eh
Kinetic Energy	776.57906808	Eh
Virial Ratio	2.00592683

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.86940	-18.48859	-0.61919
y	3.86542	-3.41625	0.44917
z	3.34529	-2.43282	0.91247
μ [Debye]			3.02651

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18172402	Eh
Dispersion correction	-0.00842095	Eh
Final Single Point Energy	-781.1131889	Eh
Nuclear Repulsion	662.59620138	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.796842	-0.269356	-0.052507
F	-1.628135	-1.635913	0.277183
F	-1.323279	-0.061279	-1.357145
F	-3.152579	0.042467	0.036791
O	-1.012629	0.580930	0.856429
H	-1.512712	0.719882	1.662730
H	2.196928	0.233394	1.005378
H	-0.025920	2.182966	0.493965
H	1.475716	-1.868167	0.887932
O	1.457559	-0.858268	-1.960200
H	0.543480	-0.550104	-1.948904
O	2.784469	1.074995	-0.518355
H	2.147585	1.798959	-0.457754
H	1.460625	-1.560280	-1.280219
H	2.377949	0.427630	-1.133546
O	0.666755	2.856357	0.601912
H	1.129224	2.567000	1.390828
O	1.669917	-0.177937	1.720706
H	0.752498	0.027482	1.480682
O	1.184577	-2.555262	0.260186
H	0.223268	-2.473055	0.272959

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	1.393998
B1	F2	1.415852
B1	F3	1.403438
B1	O5	1.471102
O5	H6	0.958912
H7	O18	0.979095
H8	O16	0.972063
H9	O20	0.975155
O10	H14	0.977346
O10	H11	0.964693
O12	H13	0.966135
O12	H15	0.981224
O16	H17	0.959163
O18	H19	0.970292
O20	H21	0.964902

Total SCF energy

	Value	Units
Total Energy	-781.18173880	Eh
Nuclear Repulsion	662.57510951	Eh
Electronic Energy	-1443.75684831	Eh
One Electron Energy	-2417.90962429	Eh
Two Electron Energy	974.15277598	Eh
Potential Energy	-1557.75823496	Eh
Kinetic Energy	776.57649616	Eh
Virial Ratio	2.00593019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.86626	-18.49324	-0.62698
y	3.87430	-3.42291	0.45139
z	3.35079	-2.43376	0.91703
μ [Debye]			3.04783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1817388	Eh
Dispersion correction	-0.00841956	Eh
Final Single Point Energy	-781.11319819	Eh
Nuclear Repulsion	662.57510951	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.798692	-0.272020	-0.052816
F	-1.632712	-1.638420	0.279628
F	-1.324181	-0.067808	-1.358310
F	-3.153918	0.042350	0.036912
O	-1.012966	0.580042	0.854762
H	-1.513998	0.723107	1.660448
H	2.197166	0.232601	1.006690
H	-0.025926	2.183423	0.495563
H	1.478558	-1.864695	0.880434
O	1.456704	-0.858868	-1.960903
H	0.544439	-0.545668	-1.950449
O	2.784758	1.075228	-0.514531
H	2.150474	1.802211	-0.458611
H	1.457791	-1.557820	-1.277180
H	2.378373	0.428588	-1.130554
O	0.665983	2.859265	0.602116
H	1.134787	2.566038	1.387690
O	1.671215	-0.177852	1.722270
H	0.753912	0.023692	1.479641
O	1.183769	-2.558458	0.261074
H	0.222912	-2.472493	0.275173

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	1.394101
B1	F2	1.416022
B1	F3	1.403986
B1	O5	1.472098
O5	H6	0.959495
H7	O18	0.978341
H8	O16	0.973064
H9	O20	0.975610
O10	H14	0.977759
O10	H11	0.964588
O12	H13	0.966410
O12	H15	0.981212
O16	H17	0.960669
O18	H19	0.970017
O20	H21	0.964798

Total SCF energy

	Value	Units
Total Energy	-781.18162439	Eh
Nuclear Repulsion	662.26416922	Eh
Electronic Energy	-1443.44579360	Eh
One Electron Energy	-2417.27188086	Eh
Two Electron Energy	973.82608725	Eh
Potential Energy	-1557.74818144	Eh
Kinetic Energy	776.56655705	Eh
Virial Ratio	2.00594291

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.88943	-18.50625	-0.61682
y	3.90558	-3.44251	0.46307
z	3.34161	-2.43515	0.90646
μ [Debye]			3.02524

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18162439	Eh
Dispersion correction	-0.00841573	Eh
Final Single Point Energy	-781.11318142	Eh
Nuclear Repulsion	662.26416922	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.798397	-0.272718	-0.052675
F	-1.630753	-1.639151	0.278724
F	-1.325993	-0.067500	-1.358747
F	-3.153720	0.040745	0.038949
O	-1.011909	0.579163	0.853945
H	-1.513359	0.724574	1.658704
H	2.197730	0.235052	1.009722
H	-0.025761	2.183973	0.493843
H	1.476858	-1.868521	0.884702
O	1.455343	-0.855523	-1.959928
H	0.542052	-0.545233	-1.950202
O	2.785718	1.075340	-0.514200
H	2.151408	1.802116	-0.458391
H	1.456653	-1.558048	-1.280214
H	2.379825	0.429391	-1.131118
O	0.668844	2.856829	0.599035
H	1.132453	2.566433	1.388241
O	1.671109	-0.178722	1.723028
H	0.753875	0.025225	1.481958
O	1.183791	-2.557310	0.259505
H	0.222680	-2.473670	0.274163

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	1.394114
B1	F2	1.416005
B1	F3	1.403960
B1	O5	1.471810
O5	H6	0.959288
H7	O18	0.978440
H8	O16	0.972768
H9	O20	0.975290
O10	H14	0.977525
O10	H11	0.964611
O12	H13	0.966265
O12	H15	0.981115
O16	H17	0.960265
O18	H19	0.970066
O20	H21	0.964855

Total SCF energy

	Value	Units
Total Energy	-781.18166336	Eh
Nuclear Repulsion	662.36254892	Eh
Electronic Energy	-1443.54421227	Eh
One Electron Energy	-2417.48605845	Eh
Two Electron Energy	973.94184618	Eh
Potential Energy	-1557.75095031	Eh
Kinetic Energy	776.56928695	Eh
Virial Ratio	2.00593943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.88274	-18.50663	-0.62389
y	3.91161	-3.44685	0.46477
z	3.34467	-2.43288	0.91179
μ [Debye]			3.04656

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18166336	Eh
Dispersion correction	-0.00841479	Eh
Final Single Point Energy	-781.11318629	Eh
Nuclear Repulsion	662.36254892	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF7_orca
B	-1.798397	-0.272718	-0.052675
F	-1.630753	-1.639151	0.278724
F	-1.325993	-0.067500	-1.358747
F	-3.153720	0.040745	0.038949
O	-1.011909	0.579163	0.853945
H	-1.513359	0.724574	1.658704
H	2.197730	0.235052	1.009722
H	-0.025761	2.183973	0.493843
H	1.476858	-1.868521	0.884702
O	1.455343	-0.855523	-1.959928
H	0.542052	-0.545233	-1.950202
O	2.785718	1.075340	-0.514200
H	2.151408	1.802116	-0.458391
H	1.456653	-1.558048	-1.280214
H	2.379825	0.429391	-1.131118
O	0.668844	2.856829	0.599035
H	1.132453	2.566433	1.388241
O	1.671109	-0.178722	1.723028
H	0.753875	0.025225	1.481958
O	1.183791	-2.557310	0.259505
H	0.222680	-2.473670	0.274163

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	1.394114
B1	F2	1.416005
B1	F3	1.403960
B1	O5	1.471810
O5	H6	0.959288
H7	O18	0.978440
H8	O16	0.972768
H9	O20	0.975290
O10	H14	0.977525
O10	H11	0.964611
O12	H13	0.966265
O12	H15	0.981115
O16	H17	0.960265
O18	H19	0.970066
O20	H21	0.964855

Total SCF energy

	Value	Units
Total Energy	-781.18167029	Eh
Nuclear Repulsion	662.36254892	Eh
Electronic Energy	-1443.54421920	Eh
One Electron Energy	-2417.48643223	Eh
Two Electron Energy	973.94221303	Eh
Potential Energy	-1557.75140455	Eh
Kinetic Energy	776.56973426	Eh
Virial Ratio	2.00593886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.88274	-18.50664	-0.62391
y	3.91161	-3.44685	0.46476
z	3.34467	-2.43286	0.91181
μ [Debye]			3.04662

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.18167029	Eh
Dispersion correction	-0.00841479	Eh
Final Single Point Energy	-781.11319322	Eh
Nuclear Repulsion	662.36254892	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