/6H2O/6Agua-BF3/basicity/water CONF25

Title:	/6H2O/6Agua-BF3/basicity/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498236
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
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]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	0.007728	-0.990048	0.123954
F	0.229968	-0.662989	1.470763
F	-1.298298	-1.460345	-0.022216
F	0.179165	0.171558	-0.666904
O	0.975932	-1.974075	-0.363438
H	-1.110116	1.453444	-0.558513
H	2.311261	-1.637069	-0.488260
H	3.744152	1.569333	-0.342787
H	-2.037726	1.630883	2.775048
H	-4.147907	0.528308	-1.434799
O	3.342819	-1.368272	-0.598613
H	3.701133	-1.845473	-1.362528
O	-1.863357	1.950599	-0.173931
H	-1.662321	1.972214	0.853112
H	3.389310	-0.352141	-0.808904
H	-2.706510	1.349306	-0.326606
O	-1.269252	1.906075	2.259647
H	-0.669838	1.146332	2.289953
O	3.375607	1.094112	-1.097931
H	2.444310	1.349160	-1.117291
O	-3.835098	0.451495	-0.522569
H	-3.465249	-0.439209	-0.461534
H	0.915511	-2.816745	0.103830

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	F2	1.403657
B1	O5	1.463994
B1	F4	1.415689
B1	F3	1.395797
O5	H23	0.965444
H6	O13	0.981039
H7	O11	1.071700
H8	O19	0.965351
H9	O17	0.965361
H10	O21	0.967426
O11	H12	0.969369
O11	H15	1.038704
O13	H16	1.046790
O13	H14	1.046757
O17	H18	0.968207
O19	H20	0.965784
O21	H22	0.966368

Solvation input


CPCM Dielectric	-0.14455078Eh
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	-782.16546260	Eh
Nuclear Repulsion	674.06972799	Eh
Electronic Energy	-1456.23519059	Eh
One Electron Energy	-2412.84227647	Eh
Two Electron Energy	956.60708588	Eh
Potential Energy	-1559.36044648	Eh
Kinetic Energy	777.19498388	Eh
Virial Ratio	2.00639541

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.71227	-0.96111	0.75115
y	6.79243	-6.43186	0.36057
z	-2.01394	1.20489	-0.80905
μ [Debye]			2.95198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1654626	Eh
Dispersion correction	-0.00795799	Eh
Final Single Point Energy	-782.10099186	Eh
CPCM Dielectric	-0.14455078	Eh
Nuclear Repulsion	674.06972799	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	0.006558	-0.995414	0.123025
F	0.226785	-0.666291	1.469722
F	-1.298709	-1.467762	-0.023977
F	0.177474	0.166156	-0.668281
O	0.977006	-1.977469	-0.362605
H	-1.110339	1.453831	-0.554988
H	2.312391	-1.638943	-0.490902
H	3.746763	1.568286	-0.341305
H	-2.041694	1.634459	2.776632
H	-4.142846	0.526863	-1.435838
O	3.343237	-1.367395	-0.600557
H	3.702307	-1.843609	-1.364515
O	-1.863672	1.951120	-0.172810
H	-1.665052	1.974596	0.853864
H	3.388968	-0.351301	-0.810420
H	-2.706175	1.350316	-0.327059
O	-1.273523	1.910380	2.261422
H	-0.672148	1.153258	2.295129
O	3.380044	1.095167	-1.098189
H	2.450491	1.354501	-1.122077
O	-3.836088	0.453520	-0.523275
H	-3.468427	-0.437265	-0.457312
H	0.917874	-2.820549	0.103804

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	F2	1.403715
B1	O5	1.463570
B1	F4	1.415847
B1	F3	1.395867
O5	H23	0.965307
H6	O13	0.980238
H7	O11	1.071637
H8	O19	0.964986
H9	O17	0.965226
H10	O21	0.965531
O11	H12	0.969197
O11	H15	1.038547
O13	H16	1.046217
O13	H14	1.045973
O17	H18	0.967482
O19	H20	0.965346
O21	H22	0.965931

Solvation input


CPCM Dielectric	-0.14469187Eh
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	-782.16529335	Eh
Nuclear Repulsion	673.68336438	Eh
Electronic Energy	-1455.84865774	Eh
One Electron Energy	-2412.08317699	Eh
Two Electron Energy	956.23451925	Eh
Potential Energy	-1559.37208709	Eh
Kinetic Energy	777.20679374	Eh
Virial Ratio	2.00637990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.72879	-0.96866	0.76012
y	6.83956	-6.46219	0.37736
z	-2.00176	1.19744	-0.80432
μ [Debye]			2.97196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16529335	Eh
Dispersion correction	-0.00794573	Eh
Final Single Point Energy	-782.10101597	Eh
CPCM Dielectric	-0.14469187	Eh
Nuclear Repulsion	673.68336438	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	0.002398	-1.014324	0.121066
F	0.215233	-0.681781	1.468242
F	-1.300043	-1.494115	-0.029801
F	0.169678	0.148301	-0.670166
O	0.980416	-1.989327	-0.361054
H	-1.111948	1.453927	-0.546901
H	2.314873	-1.638440	-0.494369
H	3.761680	1.567441	-0.340616
H	-2.056929	1.650637	2.781690
H	-4.133033	0.524651	-1.439354
O	3.344190	-1.364591	-0.607242
H	3.700633	-1.838294	-1.373781
O	-1.864466	1.953196	-0.169057
H	-1.669922	1.984075	0.856445
H	3.391866	-0.348017	-0.813377
H	-2.706479	1.354306	-0.323540
O	-1.287311	1.926543	2.268950
H	-0.683518	1.173220	2.310854
O	3.397365	1.098737	-1.100902
H	2.472341	1.371119	-1.135686
O	-3.837747	0.457410	-0.524703
H	-3.474537	-0.433854	-0.449231
H	0.926487	-2.834362	0.102030

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	F2	1.403840
B1	O5	1.462734
B1	F4	1.416237
B1	F3	1.396178
O5	H23	0.965111
H6	O13	0.978938
H7	O11	1.071087
H8	O19	0.964595
H9	O17	0.965059
H10	O21	0.963484
O11	H12	0.969035
O11	H15	1.038358
O13	H16	1.044758
O13	H14	1.044249
O17	H18	0.966342
O19	H20	0.964920
O21	H22	0.965385

Solvation input


CPCM Dielectric	-0.14522767Eh
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	-782.16477666	Eh
Nuclear Repulsion	672.22579704	Eh
Electronic Energy	-1454.39057370	Eh
One Electron Energy	-2409.22061684	Eh
Two Electron Energy	954.83004315	Eh
Potential Energy	-1559.38026730	Eh
Kinetic Energy	777.21549064	Eh
Virial Ratio	2.00636797

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.78575	-1.00050	0.78525
y	7.01749	-6.56949	0.44800
z	-1.97552	1.17938	-0.79614
μ [Debye]			3.06195

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16477666	Eh
Dispersion correction	-0.00790286	Eh
Final Single Point Energy	-782.10107267	Eh
CPCM Dielectric	-0.14522767	Eh
Nuclear Repulsion	672.22579704	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	-0.004922	-1.038550	0.119259
F	0.196679	-0.703943	1.467707
F	-1.302962	-1.529652	-0.038646
F	0.156847	0.125645	-0.670933
O	0.984326	-2.003429	-0.359015
H	-1.110929	1.453098	-0.535933
H	2.318053	-1.640278	-0.501177
H	3.781936	1.565384	-0.335713
H	-2.077649	1.674434	2.789522
H	-4.116466	0.516711	-1.450211
O	3.344100	-1.360271	-0.617552
H	3.699673	-1.832096	-1.385710
O	-1.863872	1.955357	-0.164263
H	-1.679111	1.991003	0.861337
H	3.392707	-0.343554	-0.822152
H	-2.705720	1.359704	-0.324240
O	-1.305338	1.949019	2.280184
H	-0.697006	1.200548	2.336992
O	3.423278	1.104440	-1.103530
H	2.505007	1.397990	-1.159064
O	-3.840741	0.464274	-0.527935
H	-3.484759	-0.428198	-0.429143
H	0.938106	-2.851176	0.099727

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	F2	1.403893
B1	O5	1.462310
B1	F4	1.416306
B1	F3	1.396790
O5	H23	0.965016
H6	O13	0.978430
H7	O11	1.069916
H8	O19	0.964701
H9	O17	0.965032
H10	O21	0.964037
O11	H12	0.969081
O11	H15	1.038238
O13	H16	1.043601
O13	H14	1.042719
O17	H18	0.966180
O19	H20	0.965649
O21	H22	0.965914

Solvation input


CPCM Dielectric	-0.14600341Eh
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	-782.16410348	Eh
Nuclear Repulsion	670.19232253	Eh
Electronic Energy	-1452.35642601	Eh
One Electron Energy	-2405.24869508	Eh
Two Electron Energy	952.89226906	Eh
Potential Energy	-1559.37805224	Eh
Kinetic Energy	777.21394875	Eh
Virial Ratio	2.00636910

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.88071	-1.05399	0.82672
y	7.24596	-6.71537	0.53059
z	-1.94678	1.16038	-0.78640
μ [Debye]			3.19845

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16410348	Eh
Dispersion correction	-0.00784332	Eh
Final Single Point Energy	-782.10110079	Eh
CPCM Dielectric	-0.14600341	Eh
Nuclear Repulsion	670.19232253	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	-0.005151	-1.037896	0.119554
F	0.196314	-0.706268	1.468463
F	-1.303152	-1.528862	-0.039191
F	0.157126	0.127006	-0.669059
O	0.984011	-2.002724	-0.359960
H	-1.109926	1.449014	-0.535952
H	2.317571	-1.639051	-0.501080
H	3.781744	1.565531	-0.336838
H	-2.080839	1.676673	2.788993
H	-4.113443	0.514672	-1.453166
O	3.343508	-1.360385	-0.618793
H	3.697864	-1.831033	-1.388386
O	-1.862097	1.954065	-0.164803
H	-1.675838	1.992710	0.860908
H	3.393393	-0.342983	-0.820469
H	-2.705614	1.359140	-0.321629
O	-1.306810	1.949679	2.281231
H	-0.699336	1.200355	2.340751
O	3.423360	1.103875	-1.104511
H	2.505230	1.396266	-1.160016
O	-3.840334	0.464566	-0.529121
H	-3.484584	-0.427552	-0.426512
H	0.938240	-2.850335	0.099094

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	F2	1.403610
B1	O5	1.462624
B1	F4	1.416065
B1	F3	1.396801
O5	H23	0.965023
H6	O13	0.979076
H7	O11	1.069606
H8	O19	0.964825
H9	O17	0.965130
H10	O21	0.964862
O11	H12	0.969201
O11	H15	1.038397
O13	H16	1.044055
O13	H14	1.043201
O17	H18	0.966465
O19	H20	0.965161
O21	H22	0.965899

Solvation input


CPCM Dielectric	-0.14597514Eh
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	-782.16414376	Eh
Nuclear Repulsion	670.22186316	Eh
Electronic Energy	-1452.38600692	Eh
One Electron Energy	-2405.30210050	Eh
Two Electron Energy	952.91609359	Eh
Potential Energy	-1559.37144405	Eh
Kinetic Energy	777.20730029	Eh
Virial Ratio	2.00637776

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.88216	-1.05405	0.82812
y	7.24554	-6.71274	0.53280
z	-1.94676	1.16605	-0.78071
μ [Debye]			3.19415

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16414376	Eh
Dispersion correction	-0.00784459	Eh
Final Single Point Energy	-782.10111079	Eh
CPCM Dielectric	-0.14597514	Eh
Nuclear Repulsion	670.22186316	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF25_orca
B	-0.005151	-1.037896	0.119554
F	0.196314	-0.706268	1.468463
F	-1.303152	-1.528862	-0.039191
F	0.157126	0.127006	-0.669059
O	0.984011	-2.002724	-0.359960
H	-1.109926	1.449014	-0.535952
H	2.317571	-1.639051	-0.501080
H	3.781744	1.565531	-0.336838
H	-2.080839	1.676673	2.788993
H	-4.113443	0.514672	-1.453166
O	3.343508	-1.360385	-0.618793
H	3.697864	-1.831033	-1.388386
O	-1.862097	1.954065	-0.164803
H	-1.675838	1.992710	0.860908
H	3.393393	-0.342983	-0.820469
H	-2.705614	1.359140	-0.321629
O	-1.306810	1.949679	2.281231
H	-0.699336	1.200355	2.340751
O	3.423360	1.103875	-1.104511
H	2.505230	1.396266	-1.160016
O	-3.840334	0.464566	-0.529121
H	-3.484584	-0.427552	-0.426512
H	0.938240	-2.850335	0.099094

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	F2	1.403610
B1	O5	1.462624
B1	F4	1.416065
B1	F3	1.396801
O5	H23	0.965023
H6	O13	0.979076
H7	O11	1.069606
H8	O19	0.964825
H9	O17	0.965130
H10	O21	0.964862
O11	H12	0.969201
O11	H15	1.038397
O13	H16	1.044055
O13	H14	1.043201
O17	H18	0.966465
O19	H20	0.965161
O21	H22	0.965899

Solvation input


CPCM Dielectric	-0.14597511Eh
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	-782.16416164	Eh
Nuclear Repulsion	670.22186316	Eh
Electronic Energy	-1452.38602480	Eh
One Electron Energy	-2405.30295838	Eh
Two Electron Energy	952.91693358	Eh
Potential Energy	-1559.37262190	Eh
Kinetic Energy	777.20846026	Eh
Virial Ratio	2.00637628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.88216	-1.05408	0.82808
y	7.24554	-6.71275	0.53279
z	-1.94676	1.16613	-0.78063
μ [Debye]			3.19394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16416164	Eh
Dispersion correction	-0.00784459	Eh
Final Single Point Energy	-782.10112868	Eh
CPCM Dielectric	-0.14597511	Eh
Nuclear Repulsion	670.22186316	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