/6H2O/6Agua-BF3/acidity/water CONF14

Title:	/6H2O/6Agua-BF3/acidity/water CONF14_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498473
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/water CONF14_orca
B	-1.594875	-0.389017	-0.386699
F	-2.724699	-0.720831	-1.163712
F	-1.358757	1.001966	-0.561953
F	-1.919214	-0.616785	0.968156
O	-0.448002	-1.179586	-0.741368
H	0.086964	-0.765424	-1.449310
H	1.579740	-2.499197	1.288471
H	0.317135	1.991162	0.264504
H	-0.448995	0.183127	2.606851
O	2.906204	0.548952	-0.375888
H	2.321740	1.206926	0.056711
O	1.257072	0.089477	-2.514530
H	1.902251	0.280180	-1.796968
H	2.688591	-0.272308	0.090845
H	0.794935	0.924144	-2.643107
O	1.043793	2.183694	0.868641
H	0.871071	1.582095	1.622693
O	1.523845	-1.566542	1.058784
H	0.779825	-1.491322	0.414091
O	0.486253	0.282424	2.815957
H	0.906921	-0.434828	2.297538

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	1.421724
B1	O5	1.437396
B1	F4	1.411632
B1	F2	1.410798
O5	H6	0.979235
H7	O18	0.962146
H8	O16	0.964408
H9	O20	0.963470
O10	H11	0.980648
O10	H14	0.969362
O12	H15	0.962690
O12	H13	0.983625
O16	H17	0.979974
O18	H19	0.987346
O20	H21	0.979883

Solvation input


CPCM Dielectric	-0.11733396Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28047348	Eh
Nuclear Repulsion	669.55394038	Eh
Electronic Energy	-1450.83441386	Eh
One Electron Energy	-2432.84573330	Eh
Two Electron Energy	982.01131944	Eh
Potential Energy	-1557.80368606	Eh
Kinetic Energy	776.52321258	Eh
Virial Ratio	2.00612636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.37378	-17.39412	0.97966
y	1.43398	-2.04094	-0.60695
z	3.51469	-2.99828	0.51641
μ [Debye]			3.20993

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28047348	Eh
Dispersion correction	-0.00851785	Eh
Final Single Point Energy	-781.21175466	Eh
CPCM Dielectric	-0.11733396	Eh
Nuclear Repulsion	669.55394038	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.595219	-0.389085	-0.387387
F	-2.724657	-0.718118	-1.166240
F	-1.356145	1.001341	-0.562001
F	-1.921606	-0.616164	0.966923
O	-0.449145	-1.181022	-0.741327
H	0.086960	-0.767399	-1.449093
H	1.580578	-2.498388	1.288551
H	0.315754	1.987119	0.263803
H	-0.448139	0.182648	2.611674
O	2.905542	0.550310	-0.376033
H	2.321961	1.207585	0.058886
O	1.255462	0.090124	-2.515303
H	1.902917	0.277482	-1.798699
H	2.689590	-0.271529	0.090647
H	0.794993	0.925597	-2.640810
O	1.041494	2.184918	0.867310
H	0.873401	1.582801	1.622374
O	1.524016	-1.565862	1.058587
H	0.779793	-1.491392	0.414124
O	0.487840	0.283385	2.815215
H	0.906410	-0.436044	2.298504

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	1.421594
B1	O5	1.437332
B1	F4	1.411470
B1	F2	1.410853
O5	H6	0.979503
H7	O18	0.962127
H8	O16	0.964388
H9	O20	0.963137
O10	H11	0.980679
O10	H14	0.969456
O12	H15	0.962184
O12	H13	0.983780
O16	H17	0.980266
O18	H19	0.987292
O20	H21	0.979678

Solvation input


CPCM Dielectric	-0.11731078Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28051793	Eh
Nuclear Repulsion	669.55229801	Eh
Electronic Energy	-1450.83281594	Eh
One Electron Energy	-2432.84898995	Eh
Two Electron Energy	982.01617401	Eh
Potential Energy	-1557.80539633	Eh
Kinetic Energy	776.52487840	Eh
Virial Ratio	2.00612426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.37980	-17.39168	0.98812
y	1.42196	-2.04253	-0.62057
z	3.53068	-3.00087	0.52981
μ [Debye]			3.25726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28051793	Eh
Dispersion correction	-0.00851683	Eh
Final Single Point Energy	-781.21180816	Eh
CPCM Dielectric	-0.11731078	Eh
Nuclear Repulsion	669.55229801	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.595633	-0.389138	-0.387712
F	-2.725051	-0.719346	-1.166112
F	-1.357723	1.001419	-0.563076
F	-1.921490	-0.615784	0.966720
O	-0.449186	-1.180577	-0.741462
H	0.086422	-0.767009	-1.449601
H	1.580201	-2.498502	1.288470
H	0.316491	1.989774	0.264441
H	-0.447401	0.182765	2.611188
O	2.906784	0.549800	-0.375420
H	2.321957	1.207534	0.057115
O	1.256584	0.089522	-2.514966
H	1.902264	0.279939	-1.797666
H	2.689033	-0.271663	0.091036
H	0.794667	0.923740	-2.643272
O	1.043073	2.183431	0.868282
H	0.871223	1.582273	1.623237
O	1.523828	-1.565912	1.058752
H	0.779823	-1.491176	0.414100
O	0.488100	0.282288	2.817139
H	0.907834	-0.435071	2.298516

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	1.421620
B1	O5	1.437308
B1	F4	1.411395
B1	F2	1.410861
O5	H6	0.979477
H7	O18	0.962119
H8	O16	0.964390
H9	O20	0.963059
O10	H11	0.980675
O10	H14	0.969432
O12	H15	0.962159
O12	H13	0.983708
O16	H17	0.980245
O18	H19	0.987272
O20	H21	0.979669

Solvation input


CPCM Dielectric	-0.11734936Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28041620	Eh
Nuclear Repulsion	669.47545967	Eh
Electronic Energy	-1450.75587588	Eh
One Electron Energy	-2432.69104333	Eh
Two Electron Energy	981.93516745	Eh
Potential Energy	-1557.80436522	Eh
Kinetic Energy	776.52394901	Eh
Virial Ratio	2.00612533

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.37943	-17.39848	0.98095
y	1.42905	-2.03972	-0.61067
z	3.52845	-3.00650	0.52195
μ [Debye]			3.22278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2804162	Eh
Dispersion correction	-0.00851472	Eh
Final Single Point Energy	-781.21173789	Eh
CPCM Dielectric	-0.11734936	Eh
Nuclear Repulsion	669.47545967	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.595622	-0.388796	-0.388236
F	-2.725033	-0.719072	-1.166673
F	-1.357821	1.001952	-0.562954
F	-1.921417	-0.616342	0.966020
O	-0.449298	-1.180427	-0.742123
H	0.086125	-0.766699	-1.450105
H	1.580153	-2.498453	1.288335
H	0.315886	1.987572	0.264338
H	-0.446867	0.183620	2.613581
O	2.906354	0.550062	-0.375623
H	2.321670	1.207717	0.057219
O	1.256583	0.089260	-2.515231
H	1.902259	0.278825	-1.797857
H	2.689618	-0.271233	0.091531
H	0.795256	0.924119	-2.643098
O	1.041806	2.183684	0.868235
H	0.871961	1.581865	1.622994
O	1.523744	-1.565842	1.058687
H	0.779521	-1.491025	0.414314
O	0.489248	0.282830	2.817533
H	0.907673	-0.435310	2.298817

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	1.421709
B1	O5	1.437350
B1	F4	1.411357
B1	F2	1.410892
O5	H6	0.979330
H7	O18	0.962124
H8	O16	0.964423
H9	O20	0.963198
O10	H11	0.980672
O10	H14	0.969398
O12	H15	0.962373
O12	H13	0.983594
O16	H17	0.980150
O18	H19	0.987260
O20	H21	0.979730

Solvation input


CPCM Dielectric	-0.11737571Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28047416	Eh
Nuclear Repulsion	669.45791635	Eh
Electronic Energy	-1450.73839051	Eh
One Electron Energy	-2432.65696713	Eh
Two Electron Energy	981.91857662	Eh
Potential Energy	-1557.80492673	Eh
Kinetic Energy	776.52445257	Eh
Virial Ratio	2.00612475

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38055	-17.39741	0.98314
y	1.42616	-2.03972	-0.61356
z	3.53375	-3.00828	0.52547
μ [Debye]			3.23432

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28047416	Eh
Dispersion correction	-0.00851442	Eh
Final Single Point Energy	-781.21180359	Eh
CPCM Dielectric	-0.11737571	Eh
Nuclear Repulsion	669.45791635	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.595870	-0.388731	-0.389009
F	-2.724999	-0.717805	-1.168429
F	-1.356578	1.001809	-0.563948
F	-1.922832	-0.615422	0.965009
O	-0.449871	-1.181121	-0.742154
H	0.086033	-0.767861	-1.450075
H	1.580595	-2.497956	1.288493
H	0.314443	1.986984	0.264741
H	-0.445780	0.182977	2.616916
O	2.906517	0.550463	-0.375589
H	2.321911	1.207731	0.057885
O	1.256326	0.089198	-2.515454
H	1.902547	0.278598	-1.798556
H	2.689277	-0.271326	0.090459
H	0.795018	0.924106	-2.642892
O	1.041223	2.182786	0.867703
H	0.871135	1.582275	1.623431
O	1.523452	-1.565350	1.058981
H	0.779799	-1.491188	0.413961
O	0.490688	0.283153	2.818597
H	0.908767	-0.435012	2.299636

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	1.421783
B1	O5	1.437326
B1	F4	1.411261
B1	F2	1.410928
O5	H6	0.979351
H7	O18	0.962130
H8	O16	0.964423
H9	O20	0.963163
O10	H11	0.980645
O10	H14	0.969397
O12	H15	0.962350
O12	H13	0.983573
O16	H17	0.980137
O18	H19	0.987203
O20	H21	0.979730

Solvation input


CPCM Dielectric	-0.11736635Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28042499	Eh
Nuclear Repulsion	669.42760275	Eh
Electronic Energy	-1450.70802773	Eh
One Electron Energy	-2432.60067035	Eh
Two Electron Energy	981.89264261	Eh
Potential Energy	-1557.80451131	Eh
Kinetic Energy	776.52408632	Eh
Virial Ratio	2.00612517

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38158	-17.39843	0.98315
y	1.42143	-2.03744	-0.61601
z	3.54411	-3.01450	0.52961
μ [Debye]			3.24170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28042499	Eh
Dispersion correction	-0.0085128	Eh
Final Single Point Energy	-781.21177044	Eh
CPCM Dielectric	-0.11736635	Eh
Nuclear Repulsion	669.42760275	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.596006	-0.388608	-0.389368
F	-2.725070	-0.717863	-1.168815
F	-1.356800	1.001896	-0.564754
F	-1.922956	-0.614792	0.964688
O	-0.449898	-1.180943	-0.742284
H	0.085967	-0.767873	-1.450389
H	1.580337	-2.497888	1.288371
H	0.314411	1.986087	0.264814
H	-0.445006	0.183469	2.617794
O	2.906528	0.550699	-0.375423
H	2.321238	1.207950	0.057192
O	1.256633	0.088986	-2.515734
H	1.902336	0.278987	-1.798501
H	2.689493	-0.270866	0.091128
H	0.795061	0.923538	-2.643789
O	1.040594	2.182840	0.868198
H	0.871566	1.581328	1.623445
O	1.523614	-1.565276	1.058801
H	0.779306	-1.490670	0.414623
O	0.491440	0.282670	2.819607
H	0.909013	-0.435366	2.300102

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	1.421788
B1	O5	1.437327
B1	F4	1.411213
B1	F2	1.410933
O5	H6	0.979383
H7	O18	0.962125
H8	O16	0.964430
H9	O20	0.963068
O10	H11	0.980663
O10	H14	0.969403
O12	H15	0.962249
O12	H13	0.983593
O16	H17	0.980197
O18	H19	0.987181
O20	H21	0.979708

Solvation input


CPCM Dielectric	-0.11739394Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28042873	Eh
Nuclear Repulsion	669.39227556	Eh
Electronic Energy	-1450.67270429	Eh
One Electron Energy	-2432.52629411	Eh
Two Electron Energy	981.85358982	Eh
Potential Energy	-1557.80472330	Eh
Kinetic Energy	776.52429457	Eh
Virial Ratio	2.00612490

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38206	-17.39970	0.98236
y	1.41971	-2.03652	-0.61681
z	3.54711	-3.01797	0.52914
μ [Debye]			3.24065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28042873	Eh
Dispersion correction	-0.00851225	Eh
Final Single Point Energy	-781.21178693	Eh
CPCM Dielectric	-0.11739394	Eh
Nuclear Repulsion	669.39227556	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF14_orca
B	-1.596006	-0.388608	-0.389368
F	-2.725070	-0.717863	-1.168815
F	-1.356800	1.001896	-0.564754
F	-1.922956	-0.614792	0.964688
O	-0.449898	-1.180943	-0.742284
H	0.085967	-0.767873	-1.450389
H	1.580337	-2.497888	1.288371
H	0.314411	1.986087	0.264814
H	-0.445006	0.183469	2.617794
O	2.906528	0.550699	-0.375423
H	2.321238	1.207950	0.057192
O	1.256633	0.088986	-2.515734
H	1.902336	0.278987	-1.798501
H	2.689493	-0.270866	0.091128
H	0.795061	0.923538	-2.643789
O	1.040594	2.182840	0.868198
H	0.871566	1.581328	1.623445
O	1.523614	-1.565276	1.058801
H	0.779306	-1.490670	0.414623
O	0.491440	0.282670	2.819607
H	0.909013	-0.435366	2.300102

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	1.421788
B1	O5	1.437327
B1	F4	1.411213
B1	F2	1.410933
O5	H6	0.979383
H7	O18	0.962125
H8	O16	0.964430
H9	O20	0.963068
O10	H11	0.980663
O10	H14	0.969403
O12	H15	0.962249
O12	H13	0.983593
O16	H17	0.980197
O18	H19	0.987181
O20	H21	0.979708

Solvation input


CPCM Dielectric	-0.11739171Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
B	1.9200
F	1.7300
O	1.5200
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-781.28042371	Eh
Nuclear Repulsion	669.39227556	Eh
Electronic Energy	-1450.67269927	Eh
One Electron Energy	-2432.52640062	Eh
Two Electron Energy	981.85370135	Eh
Potential Energy	-1557.80467420	Eh
Kinetic Energy	776.52425049	Eh
Virial Ratio	2.00612495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	18.38206	-17.39969	0.98237
y	1.41971	-2.03652	-0.61681
z	3.54711	-3.01795	0.52917
μ [Debye]			3.24070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.28042371	Eh
Dispersion correction	-0.00851225	Eh
Final Single Point Energy	-781.2117819	Eh
CPCM Dielectric	-0.11739171	Eh
Nuclear Repulsion	669.39227556	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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

Solvation input

Parameters:

Radii (Å):

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