/6H2O/6Agua-BF3/acidity/water CONF18

Title:	/6H2O/6Agua-BF3/acidity/water CONF18_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498477
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 CONF18_orca
B	-1.412918	0.075443	-0.036702
F	-1.226433	-1.240024	0.452340
F	-1.100482	0.079745	-1.423306
F	-2.782694	0.392127	0.079576
O	-0.580172	0.965596	0.715283
H	-0.695515	1.890805	0.436476
H	1.382525	-1.548643	2.536054
H	-0.705602	3.499281	-1.106709
H	2.092843	-0.154903	-0.964071
O	1.225800	-2.893043	-0.250567
H	1.525033	-2.180727	-0.855738
O	2.183310	0.662154	0.591953
H	1.222429	0.839365	0.646749
H	0.311882	-2.649867	-0.064646
H	2.295332	-0.131000	1.152729
O	-1.020644	3.594108	-0.201440
H	-1.978868	3.508576	-0.274551
O	2.197055	-1.731547	2.054639
H	1.893993	-2.224179	1.261612
O	1.907313	-0.687299	-1.771092
H	0.999502	-0.448154	-1.988719

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	O5	1.432243
B1	F2	1.415766
B1	F4	1.410707
B1	F3	1.421374
O5	H6	0.973164
H7	O18	0.963677
H8	O16	0.963201
H9	O20	0.984454
O10	H11	0.981410
O10	H14	0.963819
O12	H13	0.978621
O12	H15	0.977810
O16	H17	0.964808
O18	H19	0.981542
O20	H21	0.963677

Solvation input


CPCM Dielectric	-0.12469598Eh
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	-781.27285322	Eh
Nuclear Repulsion	651.75388732	Eh
Electronic Energy	-1433.02674054	Eh
One Electron Energy	-2397.43764319	Eh
Two Electron Energy	964.41090265	Eh
Potential Energy	-1557.81058296	Eh
Kinetic Energy	776.53772974	Eh
Virial Ratio	2.00609774

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.08457	-15.29329	-1.20872
y	1.61136	-0.03052	1.58084
z	1.53574	-2.06121	-0.52547
μ [Debye]			5.23152

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27285322	Eh
Dispersion correction	-0.00782481	Eh
Final Single Point Energy	-781.20861899	Eh
CPCM Dielectric	-0.12469598	Eh
Nuclear Repulsion	651.75388732	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.413102	0.072048	-0.037880
F	-1.225589	-1.243820	0.449321
F	-1.101186	0.078150	-1.424709
F	-2.783059	0.388068	0.078981
O	-0.580539	0.962769	0.715995
H	-0.700171	1.889472	0.438122
H	1.387783	-1.549922	2.538203
H	-0.704190	3.496232	-1.106369
H	2.093072	-0.153492	-0.964204
O	1.222123	-2.891011	-0.250498
H	1.521915	-2.178466	-0.855105
O	2.183853	0.662250	0.593314
H	1.222213	0.834762	0.648715
H	0.309356	-2.645178	-0.061297
H	2.299136	-0.130411	1.153602
O	-1.018872	3.586754	-0.201084
H	-1.976650	3.523098	-0.280127
O	2.199658	-1.731869	2.054063
H	1.892975	-2.221341	1.260551
O	1.906758	-0.684371	-1.772020
H	0.998223	-0.445899	-1.987713

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	O5	1.433483
B1	F2	1.415639
B1	F4	1.410783
B1	F3	1.421486
O5	H6	0.974835
H7	O18	0.962620
H8	O16	0.962684
H9	O20	0.984435
O10	H11	0.981400
O10	H14	0.964041
O12	H13	0.978561
O12	H15	0.977509
O16	H17	0.963140
O18	H19	0.981478
O20	H21	0.963757

Solvation input


CPCM Dielectric	-0.12490041Eh
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	-781.27292967	Eh
Nuclear Repulsion	651.85474186	Eh
Electronic Energy	-1433.12767153	Eh
One Electron Energy	-2397.65535741	Eh
Two Electron Energy	964.52768588	Eh
Potential Energy	-1557.81260289	Eh
Kinetic Energy	776.53967323	Eh
Virial Ratio	2.00609532

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.08506	-15.29740	-1.21234
y	1.65097	-0.04260	1.60837
z	1.54958	-2.07129	-0.52171
μ [Debye]			5.28841

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27292967	Eh
Dispersion correction	-0.00782614	Eh
Final Single Point Energy	-781.2086409	Eh
CPCM Dielectric	-0.12490041	Eh
Nuclear Repulsion	651.85474186	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.414531	0.067907	-0.039258
F	-1.227478	-1.247586	0.448742
F	-1.101417	0.072949	-1.425890
F	-2.784524	0.383877	0.076348
O	-0.582100	0.960533	0.715264
H	-0.705777	1.887743	0.435297
H	1.394821	-1.551798	2.540476
H	-0.699444	3.488869	-1.105751
H	2.092200	-0.149023	-0.964998
O	1.217168	-2.885848	-0.248464
H	1.516169	-2.175106	-0.855205
O	2.184337	0.662106	0.595690
H	1.222215	0.832503	0.651690
H	0.304286	-2.639744	-0.059500
H	2.301032	-0.130014	1.156039
O	-1.013999	3.583071	-0.200966
H	-1.971290	3.529978	-0.283802
O	2.205073	-1.733006	2.054214
H	1.895894	-2.220354	1.260487
O	1.904787	-0.679348	-1.772756
H	0.996306	-0.439880	-1.987812

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	O5	1.434931
B1	F2	1.415505
B1	F4	1.410703
B1	F3	1.421553
O5	H6	0.976420
H7	O18	0.962183
H8	O16	0.962525
H9	O20	0.984297
O10	H11	0.981168
O10	H14	0.964172
O12	H13	0.978698
O12	H15	0.977273
O16	H17	0.962334
O18	H19	0.981378
O20	H21	0.963811

Solvation input


CPCM Dielectric	-0.12497545Eh
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	-781.27299084	Eh
Nuclear Repulsion	651.90437084	Eh
Electronic Energy	-1433.17736168	Eh
One Electron Energy	-2397.76041059	Eh
Two Electron Energy	964.58304891	Eh
Potential Energy	-1557.81046347	Eh
Kinetic Energy	776.53747263	Eh
Virial Ratio	2.00609825

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.09381	-15.30933	-1.21552
y	1.68891	-0.07053	1.61837
z	1.55887	-2.08317	-0.52430
μ [Debye]			5.31443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27299084	Eh
Dispersion correction	-0.0078269	Eh
Final Single Point Energy	-781.20863969	Eh
CPCM Dielectric	-0.12497545	Eh
Nuclear Repulsion	651.90437084	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.417030	0.065975	-0.040205
F	-1.230891	-1.249729	0.447521
F	-1.104836	0.071077	-1.427012
F	-2.786526	0.383080	0.076519
O	-0.582929	0.957571	0.713815
H	-0.706268	1.884652	0.433551
H	1.399329	-1.552084	2.541512
H	-0.695156	3.490487	-1.107291
H	2.090954	-0.146896	-0.964385
O	1.214150	-2.883740	-0.249282
H	1.515632	-2.170357	-0.851538
O	2.184030	0.663156	0.597787
H	1.221643	0.832234	0.652932
H	0.302736	-2.634589	-0.057077
H	2.301221	-0.130416	1.156099
O	-1.009654	3.578717	-0.201707
H	-1.967102	3.526833	-0.285373
O	2.208663	-1.734460	2.053829
H	1.897397	-2.221754	1.260779
O	1.903803	-0.674979	-1.773617
H	0.994576	-0.436941	-1.987022

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	O5	1.434996
B1	F2	1.415486
B1	F4	1.410567
B1	F3	1.421522
O5	H6	0.976340
H7	O18	0.962350
H8	O16	0.962692
H9	O20	0.984253
O10	H11	0.981081
O10	H14	0.964207
O12	H13	0.978681
O12	H15	0.977345
O16	H17	0.962496
O18	H19	0.981463
O20	H21	0.963793

Solvation input


CPCM Dielectric	-0.12509522Eh
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	-781.27295697	Eh
Nuclear Repulsion	651.90009857	Eh
Electronic Energy	-1433.17305554	Eh
One Electron Energy	-2397.74566647	Eh
Two Electron Energy	964.57261093	Eh
Potential Energy	-1557.80857443	Eh
Kinetic Energy	776.53561746	Eh
Virial Ratio	2.00610061

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.11751	-15.32953	-1.21202
y	1.70718	-0.08002	1.62716
z	1.56968	-2.08605	-0.51637
μ [Debye]			5.32158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27295697	Eh
Dispersion correction	-0.00782794	Eh
Final Single Point Energy	-781.20858918	Eh
CPCM Dielectric	-0.12509522	Eh
Nuclear Repulsion	651.90009857	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.422248	0.062154	-0.041872
F	-1.237534	-1.253715	0.445937
F	-1.110061	0.067470	-1.428566
F	-2.791099	0.380687	0.075328
O	-0.586623	0.952106	0.712112
H	-0.708174	1.878654	0.431458
H	1.407763	-1.554968	2.544679
H	-0.684860	3.485266	-1.109247
H	2.089064	-0.141519	-0.963937
O	1.210905	-2.877404	-0.247790
H	1.510386	-2.164988	-0.851787
O	2.182144	0.665163	0.600997
H	1.219376	0.831450	0.656041
H	0.300015	-2.628193	-0.053257
H	2.302113	-0.129426	1.157621
O	-1.000263	3.569981	-0.203345
H	-1.959019	3.529098	-0.288943
O	2.216147	-1.735853	2.054173
H	1.902678	-2.221312	1.260788
O	1.901223	-0.667595	-1.774185
H	0.991845	-0.429205	-1.986394

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	O5	1.434843
B1	F2	1.415482
B1	F4	1.410302
B1	F3	1.421411
O5	H6	0.975722
H7	O18	0.962705
H8	O16	0.962972
H9	O20	0.984145
O10	H11	0.980835
O10	H14	0.964194
O12	H13	0.978572
O12	H15	0.977545
O16	H17	0.963437
O18	H19	0.981526
O20	H21	0.963759

Solvation input


CPCM Dielectric	-0.12521440Eh
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	-781.27302457	Eh
Nuclear Repulsion	651.94150683	Eh
Electronic Energy	-1433.21453141	Eh
One Electron Energy	-2397.84164683	Eh
Two Electron Energy	964.62711542	Eh
Potential Energy	-1557.80953267	Eh
Kinetic Energy	776.53650810	Eh
Virial Ratio	2.00609954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.16240	-15.36761	-1.20520
y	1.74062	-0.10164	1.63899
z	1.58254	-2.09711	-0.51457
μ [Debye]			5.33389

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27302457	Eh
Dispersion correction	-0.00782806	Eh
Final Single Point Energy	-781.20862597	Eh
CPCM Dielectric	-0.1252144	Eh
Nuclear Repulsion	651.94150683	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.425885	0.059782	-0.042246
F	-1.240957	-1.256260	0.445582
F	-1.113970	0.064801	-1.429012
F	-2.794934	0.377474	0.074585
O	-0.590757	0.949708	0.711525
H	-0.710625	1.876202	0.430375
H	1.414997	-1.556664	2.546558
H	-0.674856	3.475921	-1.109718
H	2.086753	-0.135182	-0.964634
O	1.208044	-2.873180	-0.247209
H	1.509398	-2.161692	-0.851252
O	2.179708	0.665794	0.603167
H	1.216776	0.830746	0.657942
H	0.297675	-2.621820	-0.053001
H	2.301385	-0.127927	1.160502
O	-0.993038	3.570172	-0.205891
H	-1.951017	3.525836	-0.291680
O	2.221865	-1.737721	2.053718
H	1.905580	-2.221538	1.260526
O	1.898366	-0.662784	-1.773607
H	0.989296	-0.423807	-1.986435

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	O5	1.434426
B1	F2	1.415677
B1	F4	1.410274
B1	F3	1.421420
O5	H6	0.975605
H7	O18	0.962657
H8	O16	0.962822
H9	O20	0.984018
O10	H11	0.980764
O10	H14	0.964194
O12	H13	0.978492
O12	H15	0.977456
O16	H17	0.962834
O18	H19	0.981463
O20	H21	0.963750

Solvation input


CPCM Dielectric	-0.12511586Eh
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	-781.27305100	Eh
Nuclear Repulsion	651.92457475	Eh
Electronic Energy	-1433.19762576	Eh
One Electron Energy	-2397.79346989	Eh
Two Electron Energy	964.59584414	Eh
Potential Energy	-1557.81199779	Eh
Kinetic Energy	776.53894679	Eh
Virial Ratio	2.00609642

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.19772	-15.39021	-1.19249
y	1.75878	-0.12271	1.63607
z	1.58767	-2.09992	-0.51225
μ [Debye]			5.30814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.273051	Eh
Dispersion correction	-0.00782879	Eh
Final Single Point Energy	-781.20864508	Eh
CPCM Dielectric	-0.12511586	Eh
Nuclear Repulsion	651.92457475	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF18_orca
B	-1.425885	0.059782	-0.042246
F	-1.240957	-1.256260	0.445582
F	-1.113970	0.064801	-1.429012
F	-2.794934	0.377474	0.074585
O	-0.590757	0.949708	0.711525
H	-0.710625	1.876202	0.430375
H	1.414997	-1.556664	2.546558
H	-0.674856	3.475921	-1.109718
H	2.086753	-0.135182	-0.964634
O	1.208044	-2.873180	-0.247209
H	1.509398	-2.161692	-0.851252
O	2.179708	0.665794	0.603167
H	1.216776	0.830746	0.657942
H	0.297675	-2.621820	-0.053001
H	2.301385	-0.127927	1.160502
O	-0.993038	3.570172	-0.205891
H	-1.951017	3.525836	-0.291680
O	2.221865	-1.737721	2.053718
H	1.905580	-2.221538	1.260526
O	1.898366	-0.662784	-1.773607
H	0.989296	-0.423807	-1.986435

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	O5	1.434426
B1	F2	1.415677
B1	F4	1.410274
B1	F3	1.421420
O5	H6	0.975605
H7	O18	0.962657
H8	O16	0.962822
H9	O20	0.984018
O10	H11	0.980764
O10	H14	0.964194
O12	H13	0.978492
O12	H15	0.977456
O16	H17	0.962834
O18	H19	0.981463
O20	H21	0.963750

Solvation input


CPCM Dielectric	-0.12512358Eh
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	-781.27301249	Eh
Nuclear Repulsion	651.92457475	Eh
Electronic Energy	-1433.19758725	Eh
One Electron Energy	-2397.79307577	Eh
Two Electron Energy	964.59548852	Eh
Potential Energy	-1557.81132014	Eh
Kinetic Energy	776.53830765	Eh
Virial Ratio	2.00609719

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.19772	-15.39042	-1.19270
y	1.75878	-0.12226	1.63652
z	1.58767	-2.09979	-0.51212
μ [Debye]			5.30927

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27301249	Eh
Dispersion correction	-0.00782879	Eh
Final Single Point Energy	-781.20860657	Eh
CPCM Dielectric	-0.12512358	Eh
Nuclear Repulsion	651.92457475	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