/6H2O/6Agua-BF3/basicity/water CONF98

Title:	/6H2O/6Agua-BF3/basicity/water CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498409
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.278241	-0.665849	-1.067098
F	-0.071045	-1.296437	0.128306
F	1.041625	0.509472	-0.732442
F	1.092543	-1.489156	-1.836173
O	-0.941368	-0.302580	-1.760142
H	-1.977488	0.485251	-1.051551
H	3.891713	0.101844	0.245347
H	1.667337	-2.178863	1.533623
H	-2.126374	3.799945	0.427278
H	-1.802701	-0.538035	1.796040
O	3.095510	0.152638	0.796250
H	2.334309	0.360100	0.188393
O	-2.701565	1.000344	-0.523859
H	-2.436679	1.984858	-0.484377
H	2.895438	-0.855936	1.239236
H	-2.705507	0.612922	0.421625
O	-2.045250	3.470772	-0.475291
H	-2.712849	3.957760	-0.972519
O	2.591470	-2.001011	1.766446
H	3.103459	-2.701143	1.336667
O	-2.640018	-0.057747	1.799933
H	-3.311816	-0.749726	1.817431
H	-0.786182	0.074982	-2.634521

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	1.440878
B1	F4	1.390107
B1	F2	1.395934
B1	O5	1.449041
O5	H23	0.964974
H6	O13	1.033473
H7	O11	0.969543
H8	O19	0.969464
H9	O17	0.964140
H10	O21	0.965293
O11	H15	1.119592
O11	H12	0.995971
O13	H16	1.021788
O13	H14	1.020290
H15	O19	1.296743
O17	H18	0.964407
O19	H20	0.968002
O21	H22	0.964600

Solvation input


CPCM Dielectric	-0.15213367Eh
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	-782.16219072	Eh
Nuclear Repulsion	664.97247020	Eh
Electronic Energy	-1447.13466092	Eh
One Electron Energy	-2395.58482007	Eh
Two Electron Energy	948.45015915	Eh
Potential Energy	-1559.39664021	Eh
Kinetic Energy	777.23444949	Eh
Virial Ratio	2.00634010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68257	5.95173	0.26916
y	7.21791	-6.14386	1.07405
z	8.11754	-6.33359	1.78395
μ [Debye]			5.33687

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16219072	Eh
Dispersion correction	-0.00765011	Eh
Final Single Point Energy	-782.099524	Eh
CPCM Dielectric	-0.15213367	Eh
Nuclear Repulsion	664.9724702	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.279600	-0.660900	-1.067802
F	-0.071792	-1.291307	0.128575
F	1.043557	0.514870	-0.733846
F	1.094353	-1.485712	-1.836225
O	-0.940152	-0.299786	-1.761448
H	-1.977244	0.486529	-1.051354
H	3.893735	0.101145	0.248236
H	1.666988	-2.181009	1.534993
H	-2.126034	3.797351	0.425262
H	-1.802794	-0.537449	1.798418
O	3.094643	0.151149	0.795051
H	2.336535	0.355100	0.183889
O	-2.702677	0.998475	-0.523608
H	-2.441630	1.984206	-0.484178
H	2.895421	-0.856310	1.238560
H	-2.704794	0.611386	0.422046
O	-2.046723	3.466457	-0.476945
H	-2.713453	3.954897	-0.973677
O	2.590224	-2.003751	1.768043
H	3.101400	-2.702903	1.336786
O	-2.639434	-0.056738	1.801585
H	-3.312083	-0.748092	1.821580
H	-0.784852	0.076802	-2.635284

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	1.441385
B1	F4	1.390903
B1	F2	1.397214
B1	O5	1.448911
O5	H23	0.964119
H6	O13	1.032888
H7	O11	0.969564
H8	O19	0.968554
H9	O17	0.964240
H10	O21	0.964914
O11	H15	1.118643
O11	H12	0.994908
O13	H16	1.021814
O13	H14	1.020473
H15	O19	1.300046
O17	H18	0.964285
O19	H20	0.967521
O21	H22	0.964794

Solvation input


CPCM Dielectric	-0.15218948Eh
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	-782.16220673	Eh
Nuclear Repulsion	664.96815838	Eh
Electronic Energy	-1447.13036511	Eh
One Electron Energy	-2395.57955775	Eh
Two Electron Energy	948.44919264	Eh
Potential Energy	-1559.39900214	Eh
Kinetic Energy	777.23679541	Eh
Virial Ratio	2.00633708

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.68896	5.96098	0.27202
y	7.17965	-6.10293	1.07672
z	8.12349	-6.33829	1.78520
μ [Debye]			5.34398

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16220673	Eh
Dispersion correction	-0.00765053	Eh
Final Single Point Energy	-782.09956764	Eh
CPCM Dielectric	-0.15218948	Eh
Nuclear Repulsion	664.96815838	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.283752	-0.650135	-1.069795
F	-0.069832	-1.278614	0.129500
F	1.049540	0.525895	-0.738078
F	1.099737	-1.477526	-1.836411
O	-0.936001	-0.292358	-1.764310
H	-1.983519	0.484061	-1.053615
H	3.895026	0.095482	0.247612
H	1.664836	-2.186257	1.539617
H	-2.128484	3.791972	0.421058
H	-1.802321	-0.534976	1.804095
O	3.095062	0.146209	0.793101
H	2.337751	0.351225	0.183200
O	-2.705368	0.995452	-0.522699
H	-2.441790	1.981316	-0.483926
H	2.895586	-0.857874	1.235446
H	-2.704916	0.608188	0.422952
O	-2.051189	3.458524	-0.480518
H	-2.718182	3.947106	-0.976584
O	2.587603	-2.010486	1.771350
H	3.096125	-2.708996	1.337141
O	-2.637969	-0.053365	1.805860
H	-3.312063	-0.743413	1.831446
H	-0.780613	0.082999	-2.637648

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	1.442052
B1	F4	1.392159
B1	F2	1.399398
B1	O5	1.448500
O5	H23	0.963202
H6	O13	1.031726
H7	O11	0.969574
H8	O19	0.967520
H9	O17	0.964366
H10	O21	0.964500
O11	H15	1.115187
O11	H12	0.993746
O13	H16	1.021875
O13	H14	1.021227
H15	O19	1.307884
O17	H18	0.964196
O19	H20	0.966979
O21	H22	0.964999

Solvation input


CPCM Dielectric	-0.15218187Eh
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	-782.16216345	Eh
Nuclear Repulsion	664.91559641	Eh
Electronic Energy	-1447.07775986	Eh
One Electron Energy	-2395.48183863	Eh
Two Electron Energy	948.40407877	Eh
Potential Energy	-1559.39783098	Eh
Kinetic Energy	777.23566753	Eh
Virial Ratio	2.00633848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.72851	5.98673	0.25822
y	7.08802	-6.01344	1.07458
z	8.13740	-6.35309	1.78431
μ [Debye]			5.33485

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16216345	Eh
Dispersion correction	-0.00765038	Eh
Final Single Point Energy	-782.09957506	Eh
CPCM Dielectric	-0.15218187	Eh
Nuclear Repulsion	664.91559641	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.288411	-0.640366	-1.072884
F	-0.065765	-1.266270	0.128981
F	1.055685	0.535344	-0.742530
F	1.105695	-1.469416	-1.837396
O	-0.930667	-0.284348	-1.767928
H	-1.980193	0.487323	-1.049389
H	3.897137	0.087264	0.247014
H	1.661246	-2.191738	1.542576
H	-2.130970	3.785478	0.415595
H	-1.801340	-0.529999	1.811493
O	3.096473	0.140174	0.791374
H	2.339378	0.347815	0.182053
O	-2.709167	0.989623	-0.521825
H	-2.454989	1.979386	-0.483987
H	2.896103	-0.858189	1.234139
H	-2.706939	0.604559	0.424692
O	-2.056688	3.448783	-0.485121
H	-2.721808	3.939750	-0.981503
O	2.584285	-2.017638	1.773880
H	3.090744	-2.716207	1.337521
O	-2.637393	-0.049110	1.811530
H	-3.311125	-0.739255	1.841765
H	-0.775380	0.091488	-2.641049

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	1.442268
B1	F4	1.392751
B1	F2	1.400598
B1	O5	1.447752
O5	H23	0.963175
H6	O13	1.030549
H7	O11	0.969634
H8	O19	0.967374
H9	O17	0.964454
H10	O21	0.964489
O11	H15	1.110368
O11	H12	0.993770
O13	H16	1.021848
O13	H14	1.022580
H15	O19	1.316386
O17	H18	0.964276
O19	H20	0.966907
O21	H22	0.964950

Solvation input


CPCM Dielectric	-0.15224161Eh
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	-782.16216103	Eh
Nuclear Repulsion	664.87934241	Eh
Electronic Energy	-1447.04150344	Eh
One Electron Energy	-2395.42266236	Eh
Two Electron Energy	948.38115892	Eh
Potential Energy	-1559.39453466	Eh
Kinetic Energy	777.23237363	Eh
Virial Ratio	2.00634275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.77442	6.01675	0.24233
y	7.01185	-5.92107	1.09077
z	8.16217	-6.37438	1.78779
μ [Debye]			5.35874

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16216103	Eh
Dispersion correction	-0.00764925	Eh
Final Single Point Energy	-782.09957851	Eh
CPCM Dielectric	-0.15224161	Eh
Nuclear Repulsion	664.87934241	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.292571	-0.632193	-1.074754
F	-0.062354	-1.256141	0.127745
F	1.060879	0.542708	-0.744200
F	1.110345	-1.462408	-1.837235
O	-0.925079	-0.276239	-1.770666
H	-1.985557	0.484847	-1.049920
H	3.900580	0.079918	0.248590
H	1.657423	-2.196396	1.544208
H	-2.136195	3.781019	0.410907
H	-1.800130	-0.526238	1.818864
O	3.098193	0.134345	0.790503
H	2.342596	0.345354	0.179092
O	-2.712666	0.985806	-0.520069
H	-2.456801	1.976491	-0.485242
H	2.896119	-0.858729	1.231562
H	-2.706309	0.602994	0.427267
O	-2.063034	3.442985	-0.489380
H	-2.729042	3.932627	-0.986087
O	2.581156	-2.024006	1.775343
H	3.085833	-2.723586	1.338282
O	-2.636230	-0.045088	1.817057
H	-3.310077	-0.734753	1.850869
H	-0.769517	0.101156	-2.643550

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	1.442205
B1	F4	1.392619
B1	F2	1.400459
B1	O5	1.446951
O5	H23	0.963615
H6	O13	1.029752
H7	O11	0.969772
H8	O19	0.967690
H9	O17	0.964436
H10	O21	0.964661
O11	H15	1.105243
O11	H12	0.994623
O13	H16	1.021778
O13	H14	1.023785
H15	O19	1.323922
O17	H18	0.964383
O19	H20	0.967023
O21	H22	0.964806

Solvation input


CPCM Dielectric	-0.15218876Eh
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	-782.16214944	Eh
Nuclear Repulsion	664.87050482	Eh
Electronic Energy	-1447.03265426	Eh
One Electron Energy	-2395.41786255	Eh
Two Electron Energy	948.38520829	Eh
Potential Energy	-1559.39388864	Eh
Kinetic Energy	777.23173920	Eh
Virial Ratio	2.00634355

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.81252	6.04117	0.22865
y	6.94269	-5.84801	1.09468
z	8.17251	-6.38921	1.78330
μ [Debye]			5.35033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16214944	Eh
Dispersion correction	-0.00764787	Eh
Final Single Point Energy	-782.09955891	Eh
CPCM Dielectric	-0.15218876	Eh
Nuclear Repulsion	664.87050482	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.297578	-0.627063	-1.075861
F	-0.058282	-1.249130	0.125871
F	1.068346	0.546207	-0.745002
F	1.114023	-1.458591	-1.837096
O	-0.918316	-0.268566	-1.772294
H	-1.986534	0.484650	-1.048821
H	3.902161	0.071699	0.246454
H	1.653506	-2.199943	1.545251
H	-2.142785	3.778555	0.406764
H	-1.798059	-0.521557	1.825437
O	3.101234	0.129036	0.790293
H	2.344367	0.347161	0.180870
O	-2.716060	0.981800	-0.519877
H	-2.461669	1.973816	-0.485815
H	2.896414	-0.859453	1.228121
H	-2.709545	0.599857	0.427702
O	-2.071036	3.438918	-0.492946
H	-2.736379	3.928242	-0.990956
O	2.578260	-2.030016	1.775686
H	3.080367	-2.731468	1.338362
O	-2.634429	-0.040516	1.821380
H	-3.307796	-0.730285	1.860508
H	-0.762694	0.111141	-2.644620

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	1.442260
B1	F4	1.391941
B1	F2	1.399201
B1	O5	1.446353
O5	H23	0.964027
H6	O13	1.029149
H7	O11	0.969811
H8	O19	0.968063
H9	O17	0.964354
H10	O21	0.964848
O11	H15	1.100343
O11	H12	0.995903
O13	H16	1.021679
O13	H14	1.024681
H15	O19	1.330890
O17	H18	0.964434
O19	H20	0.967160
O21	H22	0.964746

Solvation input


CPCM Dielectric	-0.15209826Eh
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	-782.16218639	Eh
Nuclear Repulsion	664.85124112	Eh
Electronic Energy	-1447.01342751	Eh
One Electron Energy	-2395.38782220	Eh
Two Electron Energy	948.37439469	Eh
Potential Energy	-1559.39628661	Eh
Kinetic Energy	777.23410022	Eh
Virial Ratio	2.00634054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86090	6.06774	0.20684
y	6.90396	-5.79814	1.10583
z	8.18302	-6.40059	1.78243
μ [Debye]			5.35753

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16218639	Eh
Dispersion correction	-0.00764557	Eh
Final Single Point Energy	-782.0995753	Eh
CPCM Dielectric	-0.15209826	Eh
Nuclear Repulsion	664.85124112	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF98_orca
B	0.297578	-0.627063	-1.075861
F	-0.058282	-1.249130	0.125871
F	1.068346	0.546207	-0.745002
F	1.114023	-1.458591	-1.837096
O	-0.918316	-0.268566	-1.772294
H	-1.986534	0.484650	-1.048821
H	3.902161	0.071699	0.246454
H	1.653506	-2.199943	1.545251
H	-2.142785	3.778555	0.406764
H	-1.798059	-0.521557	1.825437
O	3.101234	0.129036	0.790293
H	2.344367	0.347161	0.180870
O	-2.716060	0.981800	-0.519877
H	-2.461669	1.973816	-0.485815
H	2.896414	-0.859453	1.228121
H	-2.709545	0.599857	0.427702
O	-2.071036	3.438918	-0.492946
H	-2.736379	3.928242	-0.990956
O	2.578260	-2.030016	1.775686
H	3.080367	-2.731468	1.338362
O	-2.634429	-0.040516	1.821380
H	-3.307796	-0.730285	1.860508
H	-0.762694	0.111141	-2.644620

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	1.442260
B1	F4	1.391941
B1	F2	1.399201
B1	O5	1.446353
O5	H23	0.964027
H6	O13	1.029149
H7	O11	0.969811
H8	O19	0.968063
H9	O17	0.964354
H10	O21	0.964848
O11	H15	1.100343
O11	H12	0.995903
O13	H16	1.021679
O13	H14	1.024681
H15	O19	1.330890
O17	H18	0.964434
O19	H20	0.967160
O21	H22	0.964746

Solvation input


CPCM Dielectric	-0.15211206Eh
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	-782.16219532	Eh
Nuclear Repulsion	664.85124112	Eh
Electronic Energy	-1447.01343644	Eh
One Electron Energy	-2395.38709021	Eh
Two Electron Energy	948.37365377	Eh
Potential Energy	-1559.39569586	Eh
Kinetic Energy	777.23350054	Eh
Virial Ratio	2.00634133

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.86090	6.06738	0.20648
y	6.90396	-5.79690	1.10707
z	8.18302	-6.40084	1.78218
μ [Debye]			5.35854

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16219532	Eh
Dispersion correction	-0.00764557	Eh
Final Single Point Energy	-782.09958424	Eh
CPCM Dielectric	-0.15211206	Eh
Nuclear Repulsion	664.85124112	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