/6H2O/6Agua-BF3/acidity/water CONF3

Title:	/6H2O/6Agua-BF3/acidity/water CONF3_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498497
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 )

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.702455	-0.022727	0.281511
F	-2.989141	-0.572282	0.151149
F	-0.829529	-1.082316	0.661531
F	-1.293670	0.461299	-0.977657
O	-1.653523	1.066105	1.217079
H	-1.935420	0.787998	2.096290
H	0.062784	1.795210	1.388728
H	1.243794	-0.942211	1.564804
H	0.180680	-1.526597	-2.328223
O	2.792922	-0.530881	-0.989746
H	2.633074	-0.529114	-0.024585
O	1.393107	1.786754	-1.388050
H	0.491480	1.452584	-1.468104
H	2.114023	-1.142036	-1.333265
H	1.942313	0.974159	-1.307656
O	2.046721	-0.427496	1.701872
H	1.726668	0.502084	1.660007
O	0.993465	2.087347	1.356521
H	1.194093	2.101859	0.397457
O	0.656768	-2.151728	-1.763933
H	0.201850	-2.077916	-0.911659

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	1.409571
B1	F2	1.405192
B1	F3	1.424480
B1	O5	1.436397
O5	H6	0.964272
H7	O18	0.975986
H8	O16	0.963541
H9	O20	0.967405
O10	H11	0.978310
O10	H14	0.975920
O12	H15	0.984074
O12	H13	0.964888
O16	H17	0.984025
O18	H19	0.979932
O20	H21	0.968901

Solvation input


CPCM Dielectric	-0.11353156Eh
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	-781.27898638	Eh
Nuclear Repulsion	666.35528470	Eh
Electronic Energy	-1447.63427109	Eh
One Electron Energy	-2425.54712810	Eh
Two Electron Energy	977.91285701	Eh
Potential Energy	-1557.79156345	Eh
Kinetic Energy	776.51257707	Eh
Virial Ratio	2.00613823

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.59496	-16.71539	-1.12043
y	2.15419	-3.15105	-0.99686
z	-0.37770	0.55786	0.18016
μ [Debye]			3.83934

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27898638	Eh
Dispersion correction	-0.00830932	Eh
Final Single Point Energy	-781.21107502	Eh
CPCM Dielectric	-0.11353156	Eh
Nuclear Repulsion	666.3552847	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.705113	-0.026264	0.279976
F	-2.992654	-0.573572	0.150581
F	-0.833577	-1.090253	0.653669
F	-1.294612	0.456844	-0.979619
O	-1.650589	1.062104	1.216973
H	-1.928492	0.787928	2.096647
H	0.062893	1.800391	1.392202
H	1.249837	-0.943011	1.571307
H	0.184627	-1.530355	-2.331667
O	2.792779	-0.530552	-0.990318
H	2.637599	-0.525541	-0.024157
O	1.393490	1.788132	-1.390353
H	0.495104	1.449467	-1.477348
H	2.112009	-1.144753	-1.326939
H	1.943319	0.976838	-1.303330
O	2.050461	-0.424513	1.704159
H	1.726162	0.502562	1.657307
O	0.994223	2.087859	1.359540
H	1.192279	2.099664	0.400633
O	0.646621	-2.154348	-1.761156
H	0.193631	-2.058533	-0.914015

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	1.410136
B1	F2	1.405009
B1	F3	1.425235
B1	O5	1.437178
O5	H6	0.962408
H7	O18	0.975233
H8	O16	0.963062
H9	O20	0.963477
O10	H11	0.978557
O10	H14	0.976731
O12	H15	0.983912
O12	H13	0.964033
O16	H17	0.983277
O18	H19	0.979218
O20	H21	0.965416

Solvation input


CPCM Dielectric	-0.11345046Eh
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	-781.27901529	Eh
Nuclear Repulsion	666.12182603	Eh
Electronic Energy	-1447.40084132	Eh
One Electron Energy	-2425.05063736	Eh
Two Electron Energy	977.64979604	Eh
Potential Energy	-1557.80501978	Eh
Kinetic Energy	776.52600449	Eh
Virial Ratio	2.00612086

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.62608	-16.72922	-1.10314
y	2.19887	-3.16748	-0.96860
z	-0.35548	0.54629	0.19081
μ [Debye]			3.76282

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27901529	Eh
Dispersion correction	-0.00830362	Eh
Final Single Point Energy	-781.21128518	Eh
CPCM Dielectric	-0.11345046	Eh
Nuclear Repulsion	666.12182603	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.707498	-0.031495	0.277291
F	-2.996752	-0.574342	0.149975
F	-0.838126	-1.100136	0.646586
F	-1.295858	0.451827	-0.982381
O	-1.647276	1.055963	1.215327
H	-1.920696	0.785946	2.096881
H	0.064696	1.801205	1.395400
H	1.258411	-0.943975	1.579547
H	0.187936	-1.535059	-2.339747
O	2.794307	-0.530278	-0.988010
H	2.640101	-0.526343	-0.021761
O	1.395645	1.788683	-1.392687
H	0.498588	1.448970	-1.485635
H	2.111742	-1.143258	-1.323310
H	1.943441	0.976303	-1.305807
O	2.055808	-0.419733	1.707901
H	1.725326	0.504810	1.659698
O	0.995332	2.089373	1.361818
H	1.189923	2.101765	0.402825
O	0.636696	-2.153758	-1.755173
H	0.178239	-2.036374	-0.914619

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	1.410610
B1	F2	1.404659
B1	F3	1.426247
B1	O5	1.437395
O5	H6	0.961668
H7	O18	0.974809
H8	O16	0.962884
H9	O20	0.962237
O10	H11	0.978485
O10	H14	0.976763
O12	H15	0.983661
O12	H13	0.963720
O16	H17	0.983017
O18	H19	0.978615
O20	H21	0.964621

Solvation input


CPCM Dielectric	-0.11342071Eh
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	-781.27895041	Eh
Nuclear Repulsion	665.86128351	Eh
Electronic Energy	-1447.14023391	Eh
One Electron Energy	-2424.52726097	Eh
Two Electron Energy	977.38702705	Eh
Potential Energy	-1557.81156925	Eh
Kinetic Energy	776.53261884	Eh
Virial Ratio	2.00611221

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.65114	-16.74914	-1.09800
y	2.24768	-3.19262	-0.94494
z	-0.33862	0.52806	0.18944
μ [Debye]			3.71347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27895041	Eh
Dispersion correction	-0.00829529	Eh
Final Single Point Energy	-781.21135762	Eh
CPCM Dielectric	-0.11342071	Eh
Nuclear Repulsion	665.86128351	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.711959	-0.043142	0.271102
F	-3.004554	-0.576822	0.146878
F	-0.847091	-1.120716	0.632978
F	-1.298872	0.442079	-0.987819
O	-1.640642	1.040822	1.211915
H	-1.904307	0.776622	2.097958
H	0.066486	1.801255	1.395749
H	1.276680	-0.944966	1.599291
H	0.196154	-1.545277	-2.363366
O	2.794606	-0.532035	-0.984044
H	2.644536	-0.521573	-0.017089
O	1.398779	1.790766	-1.401050
H	0.505103	1.444195	-1.499838
H	2.109229	-1.145307	-1.310863
H	1.948491	0.980955	-1.303093
O	2.068480	-0.410050	1.717345
H	1.729148	0.511115	1.662115
O	0.996104	2.091808	1.364800
H	1.190754	2.103998	0.406552
O	0.611887	-2.152955	-1.741335
H	0.140941	-1.980679	-0.913993

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	1.411015
B1	F2	1.403940
B1	F3	1.428327
B1	O5	1.437078
O5	H6	0.961454
H7	O18	0.974458
H8	O16	0.962818
H9	O20	0.963862
O10	H11	0.978587
O10	H14	0.976040
O12	H15	0.983653
O12	H13	0.963601
O16	H17	0.983230
O18	H19	0.977894
O20	H21	0.967452

Solvation input


CPCM Dielectric	-0.11337154Eh
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	-781.27889471	Eh
Nuclear Repulsion	665.35411845	Eh
Electronic Energy	-1446.63301316	Eh
One Electron Energy	-2423.50021297	Eh
Two Electron Energy	976.86719981	Eh
Potential Energy	-1557.79926766	Eh
Kinetic Energy	776.52037295	Eh
Virial Ratio	2.00612801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.71322	-16.78464	-1.07141
y	2.35914	-3.24313	-0.88399
z	-0.29665	0.49238	0.19572
μ [Debye]			3.56547

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27889471	Eh
Dispersion correction	-0.00828151	Eh
Final Single Point Energy	-781.21143116	Eh
CPCM Dielectric	-0.11337154	Eh
Nuclear Repulsion	665.35411845	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.711625	-0.041326	0.271211
F	-3.003643	-0.576331	0.146061
F	-0.846420	-1.117666	0.634799
F	-1.299139	0.443850	-0.987441
O	-1.641571	1.042190	1.212040
H	-1.905342	0.775427	2.097718
H	0.066029	1.798819	1.393667
H	1.277002	-0.945034	1.599502
H	0.192636	-1.543985	-2.360577
O	2.794262	-0.532467	-0.982905
H	2.643557	-0.522617	-0.016158
O	1.399215	1.790225	-1.400044
H	0.504095	1.446396	-1.496481
H	2.108725	-1.144209	-1.311615
H	1.947910	0.979499	-1.305603
O	2.068796	-0.409987	1.717126
H	1.729300	0.511291	1.663600
O	0.995447	2.091102	1.363174
H	1.191354	2.105099	0.405002
O	0.614518	-2.151026	-1.743533
H	0.144846	-1.989158	-0.915358

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	1.410583
B1	F2	1.403996
B1	F3	1.428035
B1	O5	1.436688
O5	H6	0.961854
H7	O18	0.974770
H8	O16	0.962834
H9	O20	0.962926
O10	H11	0.978473
O10	H14	0.975828
O12	H15	0.983495
O12	H13	0.963721
O16	H17	0.983298
O18	H19	0.978095
O20	H21	0.965747

Solvation input


CPCM Dielectric	-0.11336123Eh
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	-781.27891770	Eh
Nuclear Repulsion	665.45805517	Eh
Electronic Energy	-1446.73697287	Eh
One Electron Energy	-2423.71965000	Eh
Two Electron Energy	976.98267713	Eh
Potential Energy	-1557.81058325	Eh
Kinetic Energy	776.53166555	Eh
Virial Ratio	2.00611340

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.70695	-16.78344	-1.07649
y	2.33915	-3.23469	-0.89554
z	-0.29776	0.49284	0.19508
μ [Debye]			3.59364

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.2789177	Eh
Dispersion correction	-0.00828217	Eh
Final Single Point Energy	-781.2114405	Eh
CPCM Dielectric	-0.11336123	Eh
Nuclear Repulsion	665.45805517	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF3_orca
B	-1.711625	-0.041326	0.271211
F	-3.003643	-0.576331	0.146061
F	-0.846420	-1.117666	0.634799
F	-1.299139	0.443850	-0.987441
O	-1.641571	1.042190	1.212040
H	-1.905342	0.775427	2.097718
H	0.066029	1.798819	1.393667
H	1.277002	-0.945034	1.599502
H	0.192636	-1.543985	-2.360577
O	2.794262	-0.532467	-0.982905
H	2.643557	-0.522617	-0.016158
O	1.399215	1.790225	-1.400044
H	0.504095	1.446396	-1.496481
H	2.108725	-1.144209	-1.311615
H	1.947910	0.979499	-1.305603
O	2.068796	-0.409987	1.717126
H	1.729300	0.511291	1.663600
O	0.995447	2.091102	1.363174
H	1.191354	2.105099	0.405002
O	0.614518	-2.151026	-1.743533
H	0.144846	-1.989158	-0.915358

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	1.410583
B1	F2	1.403996
B1	F3	1.428035
B1	O5	1.436688
O5	H6	0.961854
H7	O18	0.974770
H8	O16	0.962834
H9	O20	0.962926
O10	H11	0.978473
O10	H14	0.975828
O12	H15	0.983495
O12	H13	0.963721
O16	H17	0.983298
O18	H19	0.978095
O20	H21	0.965747

Solvation input


CPCM Dielectric	-0.11336011Eh
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	-781.27888053	Eh
Nuclear Repulsion	665.45805517	Eh
Electronic Energy	-1446.73693570	Eh
One Electron Energy	-2423.71728958	Eh
Two Electron Energy	976.98035387	Eh
Potential Energy	-1557.80811834	Eh
Kinetic Energy	776.52923781	Eh
Virial Ratio	2.00611650

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.70695	-16.78342	-1.07647
y	2.33915	-3.23492	-0.89576
z	-0.29776	0.49260	0.19484
μ [Debye]			3.59388

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.27888053	Eh
Dispersion correction	-0.00828217	Eh
Final Single Point Energy	-781.21140333	Eh
CPCM Dielectric	-0.11336011	Eh
Nuclear Repulsion	665.45805517	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