/6H2O/6Agua-BF3/basicity/water CONF62

Title:	/6H2O/6Agua-BF3/basicity/water CONF62_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498312
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 CONF62_orca
B	0.242129	-0.167409	-0.697192
F	0.554352	1.104967	-0.223750
F	1.378190	-0.674044	-1.412943
F	0.010847	-1.042563	0.380848
O	-0.899975	-0.065985	-1.590090
H	-2.131801	0.508371	-0.966442
H	2.831105	-2.740871	0.344586
H	2.719714	0.185573	1.950376
H	-1.289369	3.202504	0.346432
H	-3.634595	-1.249926	1.504020
O	3.188079	-1.898172	0.023156
H	2.501523	-1.500029	-0.572942
O	-2.934426	0.906578	-0.457372
H	-2.682448	1.866283	-0.207032
H	3.321902	-1.224875	0.885117
H	-3.015893	0.359582	0.403843
O	-2.228502	3.280551	0.145974
H	-2.255834	3.810905	-0.658425
O	3.481878	-0.409788	1.916157
H	4.245743	0.162836	1.762034
O	-3.018430	-0.523203	1.654039
H	-2.148600	-0.936845	1.648518
H	-1.128724	-0.906456	-2.018809

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	1.453257
B1	F3	1.435135
B1	F2	1.393044
B1	F4	1.407678
O5	H23	0.970833
H6	O13	1.030499
H7	O11	0.969994
H8	O19	0.967739
H9	O17	0.963455
H10	O21	0.964516
O11	H12	0.992577
O11	H15	1.101914
O13	H14	1.023326
O13	H16	1.023490
H15	O19	1.324010
O17	H18	0.963888
O19	H20	0.967027
O21	H22	0.963190

Solvation input


CPCM Dielectric	-0.14998633Eh
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	-782.16097349	Eh
Nuclear Repulsion	663.31735331	Eh
Electronic Energy	-1445.47832680	Eh
One Electron Energy	-2391.97209937	Eh
Two Electron Energy	946.49377257	Eh
Potential Energy	-1559.36458733	Eh
Kinetic Energy	777.20361383	Eh
Virial Ratio	2.00637846

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.43612	5.65170	1.21558
y	1.72120	-2.72832	-1.00712
z	5.85720	-4.53995	1.31726
μ [Debye]			5.22591

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16097349	Eh
Dispersion correction	-0.0077285	Eh
Final Single Point Energy	-782.09910259	Eh
CPCM Dielectric	-0.14998633	Eh
Nuclear Repulsion	663.31735331	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF62_orca
B	0.242976	-0.162502	-0.692926
F	0.548166	1.111844	-0.225906
F	1.381461	-0.674090	-1.401602
F	0.003998	-1.020417	0.392703
O	-0.893755	-0.064062	-1.590308
H	-2.129971	0.504717	-0.967813
H	2.828504	-2.744569	0.336793
H	2.715694	0.182686	1.947106
H	-1.288929	3.205031	0.347272
H	-3.634195	-1.253174	1.503087
O	3.190207	-1.902250	0.019198
H	2.506557	-1.497821	-0.575915
O	-2.934100	0.902584	-0.459820
H	-2.681925	1.863702	-0.213609
H	3.322523	-1.228803	0.882116
H	-3.013767	0.359145	0.403797
O	-2.228862	3.278893	0.142678
H	-2.257512	3.811229	-0.661187
O	3.477201	-0.412933	1.913196
H	4.241948	0.158112	1.758050
O	-3.019726	-0.525336	1.653947
H	-2.148234	-0.939640	1.656615
H	-1.121400	-0.904366	-2.007379

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	1.451600
B1	F3	1.435302
B1	F2	1.391117
B1	F4	1.404179
O5	H23	0.965340
H6	O13	1.031008
H7	O11	0.970153
H8	O19	0.967370
H9	O17	0.964774
H10	O21	0.964406
O11	H12	0.992522
O11	H15	1.102572
O13	H14	1.023699
O13	H16	1.023478
H15	O19	1.323894
O17	H18	0.964573
O19	H20	0.966954
O21	H22	0.964963

Solvation input


CPCM Dielectric	-0.14986519Eh
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	-782.16131738	Eh
Nuclear Repulsion	663.78372636	Eh
Electronic Energy	-1445.94504374	Eh
One Electron Energy	-2392.89317713	Eh
Two Electron Energy	946.94813339	Eh
Potential Energy	-1559.38060307	Eh
Kinetic Energy	777.21928569	Eh
Virial Ratio	2.00635861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41498	5.64086	1.22589
y	1.65247	-2.67999	-1.02752
z	5.81154	-4.49918	1.31236
μ [Debye]			5.25905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16131738	Eh
Dispersion correction	-0.00773469	Eh
Final Single Point Energy	-782.09930367	Eh
CPCM Dielectric	-0.14986519	Eh
Nuclear Repulsion	663.78372636	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF62_orca
B	0.243820	-0.152020	-0.684490
F	0.546535	1.125268	-0.227649
F	1.383531	-0.672332	-1.385703
F	-0.001249	-0.994252	0.407941
O	-0.885343	-0.060966	-1.590446
H	-2.125496	0.504432	-0.970182
H	2.830928	-2.750906	0.324092
H	2.710586	0.176814	1.943749
H	-1.290799	3.209037	0.346049
H	-3.632542	-1.257676	1.503096
O	3.192396	-1.906034	0.012856
H	2.506918	-1.496413	-0.577478
O	-2.932462	0.898555	-0.463256
H	-2.679145	1.858059	-0.211675
H	3.319263	-1.234859	0.879229
H	-3.015129	0.351259	0.397561
O	-2.230636	3.277734	0.136949
H	-2.260118	3.808677	-0.668074
O	3.472103	-0.418417	1.909262
H	4.236958	0.151721	1.751437
O	-3.022310	-0.526283	1.654032
H	-2.148976	-0.938279	1.667502
H	-1.111981	-0.905148	-1.994729

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	1.450537
B1	F3	1.435746
B1	F2	1.389894
B1	F4	1.401006
O5	H23	0.963043
H6	O13	1.031262
H7	O11	0.970225
H8	O19	0.967159
H9	O17	0.965265
H10	O21	0.964417
O11	H12	0.993058
O11	H15	1.103256
O13	H14	1.023773
O13	H16	1.023412
H15	O19	1.323218
O17	H18	0.964796
O19	H20	0.966938
O21	H22	0.965730

Solvation input


CPCM Dielectric	-0.14983407Eh
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	-782.16145985	Eh
Nuclear Repulsion	664.25401990	Eh
Electronic Energy	-1446.41547975	Eh
One Electron Energy	-2393.81456968	Eh
Two Electron Energy	947.39908993	Eh
Potential Energy	-1559.39417807	Eh
Kinetic Energy	777.23271822	Eh
Virial Ratio	2.00634140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.40821	5.63062	1.22241
y	1.53622	-2.60421	-1.06799
z	5.74463	-4.43421	1.31041
μ [Debye]			5.30260

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16145985	Eh
Dispersion correction	-0.007743	Eh
Final Single Point Energy	-782.09931032	Eh
CPCM Dielectric	-0.14983407	Eh
Nuclear Repulsion	664.2540199	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF62_orca
B	0.245643	-0.142091	-0.676800
F	0.549999	1.137830	-0.229849
F	1.385809	-0.671577	-1.372195
F	-0.004312	-0.973231	0.420872
O	-0.878093	-0.057203	-1.589876
H	-2.122563	0.501449	-0.970568
H	2.836203	-2.756879	0.313243
H	2.704435	0.168923	1.939150
H	-1.294823	3.210677	0.345005
H	-3.631464	-1.263259	1.498565
O	3.194395	-1.909144	0.006206
H	2.503389	-1.495754	-0.576518
O	-2.931132	0.893563	-0.464689
H	-2.681646	1.856515	-0.222588
H	3.321565	-1.240884	0.875477
H	-3.008257	0.353534	0.401048
O	-2.234104	3.275436	0.132750
H	-2.263736	3.807053	-0.671732
O	3.467593	-0.424236	1.905480
H	4.231269	0.147345	1.747141
O	-3.027014	-0.528185	1.655351
H	-2.151744	-0.935520	1.678882
H	-1.104573	-0.906396	-1.984297

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	1.450412
B1	F3	1.436631
B1	F2	1.389459
B1	F4	1.399341
O5	H23	0.963322
H6	O13	1.031237
H7	O11	0.970169
H8	O19	0.967151
H9	O17	0.965140
H10	O21	0.964508
O11	H12	0.993956
O11	H15	1.103801
O13	H14	1.023784
O13	H16	1.023269
H15	O19	1.322552
O17	H18	0.964721
O19	H20	0.966942
O21	H22	0.965698

Solvation input


CPCM Dielectric	-0.14983175Eh
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	-782.16152108	Eh
Nuclear Repulsion	664.51494564	Eh
Electronic Energy	-1446.67646672	Eh
One Electron Energy	-2394.31677968	Eh
Two Electron Energy	947.64031296	Eh
Potential Energy	-1559.39913119	Eh
Kinetic Energy	777.23761011	Eh
Virial Ratio	2.00633514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.41607	5.63263	1.21656
y	1.44390	-2.53112	-1.08723
z	5.68469	-4.38116	1.30353
μ [Debye]			5.30821

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16152108	Eh
Dispersion correction	-0.00774914	Eh
Final Single Point Energy	-782.09929796	Eh
CPCM Dielectric	-0.14983175	Eh
Nuclear Repulsion	664.51494564	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF62_orca
B	0.248186	-0.138586	-0.673388
F	0.557791	1.141948	-0.231749
F	1.387374	-0.675144	-1.366776
F	-0.005288	-0.965468	0.426609
O	-0.874153	-0.053995	-1.588726
H	-2.119867	0.503498	-0.970553
H	2.843596	-2.760517	0.306146
H	2.701016	0.162816	1.938192
H	-1.299533	3.214077	0.343994
H	-3.630036	-1.265625	1.496837
O	3.196517	-1.909447	0.002409
H	2.500950	-1.496127	-0.576166
O	-2.930155	0.892987	-0.465708
H	-2.681592	1.854634	-0.218406
H	3.321351	-1.244063	0.874423
H	-3.011294	0.349037	0.397057
O	-2.238282	3.276392	0.130044
H	-2.267447	3.804994	-0.676252
O	3.466248	-0.427774	1.904341
H	4.227811	0.146416	1.745018
O	-3.030459	-0.526919	1.655632
H	-2.153618	-0.929585	1.686476
H	-1.102280	-0.905591	-1.979410

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	1.450739
B1	F3	1.437509
B1	F2	1.389485
B1	F4	1.399277
O5	H23	0.964309
H6	O13	1.031085
H7	O11	0.970118
H8	O19	0.967224
H9	O17	0.964835
H10	O21	0.964570
O11	H12	0.994684
O11	H15	1.103960
O13	H14	1.023575
O13	H16	1.023146
H15	O19	1.322140
O17	H18	0.964564
O19	H20	0.966983
O21	H22	0.965371

Solvation input


CPCM Dielectric	-0.14987768Eh
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	-782.16152927	Eh
Nuclear Repulsion	664.48079284	Eh
Electronic Energy	-1446.64232212	Eh
One Electron Energy	-2394.23685194	Eh
Two Electron Energy	947.59452982	Eh
Potential Energy	-1559.39757145	Eh
Kinetic Energy	777.23604217	Eh
Virial Ratio	2.00633718

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44149	5.64415	1.20266
y	1.41167	-2.51200	-1.10033
z	5.66378	-4.35941	1.30438
μ [Debye]			5.30654

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16152927	Eh
Dispersion correction	-0.00774939	Eh
Final Single Point Energy	-782.09931714	Eh
CPCM Dielectric	-0.14987768	Eh
Nuclear Repulsion	664.48079284	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF62_orca
B	0.248186	-0.138586	-0.673388
F	0.557791	1.141948	-0.231749
F	1.387374	-0.675144	-1.366776
F	-0.005288	-0.965468	0.426609
O	-0.874153	-0.053995	-1.588726
H	-2.119867	0.503498	-0.970553
H	2.843596	-2.760517	0.306146
H	2.701016	0.162816	1.938192
H	-1.299533	3.214077	0.343994
H	-3.630036	-1.265625	1.496837
O	3.196517	-1.909447	0.002409
H	2.500950	-1.496127	-0.576166
O	-2.930155	0.892987	-0.465708
H	-2.681592	1.854634	-0.218406
H	3.321351	-1.244063	0.874423
H	-3.011294	0.349037	0.397057
O	-2.238282	3.276392	0.130044
H	-2.267447	3.804994	-0.676252
O	3.466248	-0.427774	1.904341
H	4.227811	0.146416	1.745018
O	-3.030459	-0.526919	1.655632
H	-2.153618	-0.929585	1.686476
H	-1.102280	-0.905591	-1.979410

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	1.450739
B1	F3	1.437509
B1	F2	1.389485
B1	F4	1.399277
O5	H23	0.964309
H6	O13	1.031085
H7	O11	0.970118
H8	O19	0.967224
H9	O17	0.964835
H10	O21	0.964570
O11	H12	0.994684
O11	H15	1.103960
O13	H14	1.023575
O13	H16	1.023146
H15	O19	1.322140
O17	H18	0.964564
O19	H20	0.966983
O21	H22	0.965371

Solvation input


CPCM Dielectric	-0.14987761Eh
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	-782.16153941	Eh
Nuclear Repulsion	664.48079284	Eh
Electronic Energy	-1446.64233226	Eh
One Electron Energy	-2394.23738856	Eh
Two Electron Energy	947.59505631	Eh
Potential Energy	-1559.39827881	Eh
Kinetic Energy	777.23673940	Eh
Virial Ratio	2.00633629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-4.44149	5.64396	1.20247
y	1.41167	-2.51187	-1.10020
z	5.66378	-4.35923	1.30456
μ [Debye]			5.30636

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16153941	Eh
Dispersion correction	-0.00774939	Eh
Final Single Point Energy	-782.09932728	Eh
CPCM Dielectric	-0.14987761	Eh
Nuclear Repulsion	664.48079284	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