/6H2O/6Agua-BF3/basicity/water CONF49

Title:	/6H2O/6Agua-BF3/basicity/water CONF49_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498284
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 CONF49_orca
B	0.321268	-0.677130	-0.123803
F	-0.978622	-0.715299	-0.727861
F	0.860549	0.586710	-0.332319
F	0.163583	-0.920275	1.241376
O	1.176853	-1.668831	-0.761170
H	-2.041449	0.469617	-0.256352
H	2.541493	-1.475687	-1.001460
H	4.630569	1.281690	-0.266089
H	-0.984614	0.873280	2.539151
H	-5.583226	0.990840	0.072762
O	3.577878	-1.334349	-1.187699
H	3.759664	-1.616453	-2.097793
O	-2.627907	1.154075	0.147505
H	-2.302571	1.284009	1.122643
H	3.797066	-0.317952	-1.123322
H	-3.596582	0.781890	0.146988
O	-1.765640	1.440276	2.499439
H	-2.395020	1.033009	3.108589
O	4.077716	1.115430	-1.039285
H	3.240848	1.556699	-0.849471
O	-4.968460	0.251055	0.137822
H	-5.088916	-0.246640	-0.681406
H	1.024665	-2.567304	-0.445530

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	1.395599
B1	F3	1.389818
B1	O5	1.456617
B1	F2	1.433896
O5	H23	0.964388
H6	O13	0.987682
H7	O11	1.062429
H8	O19	0.964946
H9	O17	0.965952
H10	O21	0.964081
O11	H12	0.970000
O11	H15	1.041754
O13	H14	1.036157
O13	H16	1.037715
O17	H18	0.965945
O19	H20	0.964933
O21	H22	0.966098

Solvation input


CPCM Dielectric	-0.14407056Eh
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	-782.16229345	Eh
Nuclear Repulsion	647.68847396	Eh
Electronic Energy	-1429.85076741	Eh
One Electron Energy	-2361.73396543	Eh
Two Electron Energy	931.88319802	Eh
Potential Energy	-1559.40152901	Eh
Kinetic Energy	777.23923556	Eh
Virial Ratio	2.00633403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.75161	1.89931	-0.85230
y	3.90604	-3.90472	0.00133
z	0.21828	-0.37898	-0.16070
μ [Debye]			2.20454

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16229345	Eh
Dispersion correction	-0.00736447	Eh
Final Single Point Energy	-782.10010692	Eh
CPCM Dielectric	-0.14407056	Eh
Nuclear Repulsion	647.68847396	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.322486	-0.675161	-0.124151
F	-0.977868	-0.712292	-0.726129
F	0.863865	0.587815	-0.332955
F	0.165558	-0.918977	1.241310
O	1.177627	-1.667629	-0.761807
H	-2.040769	0.473069	-0.258095
H	2.543336	-1.476848	-0.998184
H	4.629716	1.280478	-0.261552
H	-0.985606	0.873039	2.533828
H	-5.585301	0.990577	0.073393
O	3.579291	-1.334515	-1.187866
H	3.758811	-1.615546	-2.098135
O	-2.630886	1.154434	0.146460
H	-2.304417	1.285406	1.121155
H	3.797978	-0.317922	-1.123326
H	-3.597734	0.776507	0.149503
O	-1.766038	1.440688	2.497489
H	-2.392013	1.033173	3.108866
O	4.082175	1.114305	-1.038483
H	3.243528	1.553514	-0.850464
O	-4.971013	0.249492	0.139631
H	-5.095070	-0.248120	-0.677968
H	1.021490	-2.566834	-0.449813

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	1.395907
B1	F3	1.389892
B1	O5	1.457005
B1	F2	1.433414
O5	H23	0.964515
H6	O13	0.988009
H7	O11	1.062751
H8	O19	0.964902
H9	O17	0.965723
H10	O21	0.964854
O11	H12	0.969431
O11	H15	1.041850
O13	H14	1.036227
O13	H16	1.038091
O17	H18	0.965243
O19	H20	0.965186
O21	H22	0.965130

Solvation input


CPCM Dielectric	-0.14402894Eh
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	-782.16228257	Eh
Nuclear Repulsion	647.61074028	Eh
Electronic Energy	-1429.77302285	Eh
One Electron Energy	-2361.56466349	Eh
Two Electron Energy	931.79164064	Eh
Potential Energy	-1559.40159306	Eh
Kinetic Energy	777.23931049	Eh
Virial Ratio	2.00633392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.77211	1.90575	-0.86636
y	3.88831	-3.89355	-0.00524
z	0.21817	-0.37888	-0.16071
μ [Debye]			2.23973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16228257	Eh
Dispersion correction	-0.00736418	Eh
Final Single Point Energy	-782.10009481	Eh
CPCM Dielectric	-0.14402894	Eh
Nuclear Repulsion	647.61074028	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.324271	-0.671243	-0.125269
F	-0.976742	-0.709344	-0.723321
F	0.866971	0.590759	-0.337174
F	0.169880	-0.913842	1.241310
O	1.178713	-1.664848	-0.763387
H	-2.047803	0.468638	-0.259385
H	2.543137	-1.473653	-1.001960
H	4.634914	1.277561	-0.257560
H	-0.986404	0.873161	2.527724
H	-5.594299	0.983740	0.080575
O	3.580881	-1.335496	-1.186678
H	3.763816	-1.616898	-2.095438
O	-2.633378	1.155753	0.142793
H	-2.309225	1.281041	1.118983
H	3.801891	-0.319176	-1.122033
H	-3.605051	0.788350	0.144346
O	-1.766603	1.440872	2.493125
H	-2.388360	1.033650	3.107721
O	4.089955	1.111091	-1.036322
H	3.250350	1.547881	-0.845049
O	-4.972999	0.247116	0.145472
H	-5.102622	-0.251387	-0.669487
H	1.017858	-2.565089	-0.456267

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	1.396506
B1	F3	1.389991
B1	O5	1.457572
B1	F2	1.432394
O5	H23	0.964692
H6	O13	0.988318
H7	O11	1.063071
H8	O19	0.964968
H9	O17	0.965507
H10	O21	0.965837
O11	H12	0.968761
O11	H15	1.042080
O13	H14	1.036204
O13	H16	1.038815
O17	H18	0.964438
O19	H20	0.965561
O21	H22	0.964088

Solvation input


CPCM Dielectric	-0.14411017Eh
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	-782.16229906	Eh
Nuclear Repulsion	647.53961721	Eh
Electronic Energy	-1429.70191627	Eh
One Electron Energy	-2361.42506596	Eh
Two Electron Energy	931.72314969	Eh
Potential Energy	-1559.40266841	Eh
Kinetic Energy	777.24036935	Eh
Virial Ratio	2.00633257

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80857	1.91026	-0.89831
y	3.85320	-3.87095	-0.01776
z	0.22521	-0.38526	-0.16006
μ [Debye]			2.31973

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16229906	Eh
Dispersion correction	-0.007363	Eh
Final Single Point Energy	-782.10011872	Eh
CPCM Dielectric	-0.14411017	Eh
Nuclear Repulsion	647.53961721	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.324738	-0.669868	-0.126006
F	-0.976313	-0.708318	-0.723615
F	0.867113	0.592089	-0.338637
F	0.171062	-0.911672	1.240849
O	1.179014	-1.663567	-0.764205
H	-2.047756	0.470092	-0.260140
H	2.543330	-1.473648	-1.002236
H	4.637241	1.276247	-0.256864
H	-0.986398	0.872996	2.526244
H	-5.594805	0.984769	0.082235
O	3.581376	-1.336361	-1.186164
H	3.764713	-1.617496	-2.095200
O	-2.636170	1.154932	0.141662
H	-2.309621	1.285181	1.116442
H	3.803566	-0.320251	-1.120757
H	-3.605519	0.781750	0.147365
O	-1.766911	1.440520	2.491581
H	-2.389244	1.032545	3.105638
O	4.091335	1.109927	-1.035105
H	3.252433	1.547786	-0.843378
O	-4.975769	0.246796	0.148284
H	-5.105459	-0.251918	-0.667142
H	1.017195	-2.563899	-0.458126

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	1.396559
B1	F3	1.389935
B1	O5	1.457574
B1	F2	1.432253
O5	H23	0.964607
H6	O13	0.988272
H7	O11	1.063117
H8	O19	0.965057
H9	O17	0.965653
H10	O21	0.965491
O11	H12	0.969018
O11	H15	1.042174
O13	H14	1.036241
O13	H16	1.038718
O17	H18	0.964784
O19	H20	0.965524
O21	H22	0.964601

Solvation input


CPCM Dielectric	-0.14406079Eh
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	-782.16230033	Eh
Nuclear Repulsion	647.50460190	Eh
Electronic Energy	-1429.66690223	Eh
One Electron Energy	-2361.35577769	Eh
Two Electron Energy	931.68887546	Eh
Potential Energy	-1559.40169226	Eh
Kinetic Energy	777.23939192	Eh
Virial Ratio	2.00633384

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.80826	1.91596	-0.89230
y	3.84146	-3.86134	-0.01988
z	0.23118	-0.39076	-0.15958
μ [Debye]			2.30459

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16230033	Eh
Dispersion correction	-0.00736286	Eh
Final Single Point Energy	-782.100118	Eh
CPCM Dielectric	-0.14406079	Eh
Nuclear Repulsion	647.5046019	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.327035	-0.664322	-0.129797
F	-0.973812	-0.702725	-0.727160
F	0.869903	0.597266	-0.342076
F	0.174422	-0.905843	1.237324
O	1.181353	-1.658178	-0.767755
H	-2.051448	0.472259	-0.264287
H	2.548444	-1.478062	-0.994175
H	4.639274	1.270655	-0.247229
H	-0.985862	0.874155	2.517523
H	-5.601449	0.982289	0.093094
O	3.585480	-1.338981	-1.184807
H	3.764069	-1.618903	-2.095821
O	-2.642556	1.153837	0.138841
H	-2.314631	1.283937	1.113054
H	3.809433	-0.323047	-1.118305
H	-3.609682	0.775588	0.146872
O	-1.766980	1.441565	2.486107
H	-2.387211	1.034309	3.104211
O	4.098362	1.106761	-1.029787
H	3.258793	1.545642	-0.843777
O	-4.981303	0.246037	0.156392
H	-5.115545	-0.256285	-0.657656
H	1.013060	-2.559346	-0.468079

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	1.396654
B1	F3	1.389738
B1	O5	1.457601
B1	F2	1.431964
O5	H23	0.964485
H6	O13	0.988165
H7	O11	1.063545
H8	O19	0.965321
H9	O17	0.965964
H10	O21	0.964704
O11	H12	0.969637
O11	H15	1.042449
O13	H14	1.036123
O13	H16	1.038494
O17	H18	0.965710
O19	H20	0.965449
O21	H22	0.965931

Solvation input


CPCM Dielectric	-0.14403485Eh
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	-782.16233742	Eh
Nuclear Repulsion	647.37753343	Eh
Electronic Energy	-1429.53987085	Eh
One Electron Energy	-2361.10321569	Eh
Two Electron Energy	931.56334485	Eh
Potential Energy	-1559.39647593	Eh
Kinetic Energy	777.23413852	Eh
Virial Ratio	2.00634069

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.83957	1.92471	-0.91486
y	3.78564	-3.82952	-0.04388
z	0.26348	-0.41376	-0.15028
μ [Debye]			2.35918

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16233742	Eh
Dispersion correction	-0.00736146	Eh
Final Single Point Energy	-782.10015866	Eh
CPCM Dielectric	-0.14403485	Eh
Nuclear Repulsion	647.37753343	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.328401	-0.660065	-0.132611
F	-0.973184	-0.699746	-0.727607
F	0.871310	0.601075	-0.347128
F	0.178447	-0.900117	1.235194
O	1.182015	-1.654497	-0.770791
H	-2.055172	0.473308	-0.266833
H	2.548647	-1.475659	-0.997645
H	4.642553	1.266388	-0.239997
H	-0.986414	0.874682	2.509938
H	-5.605666	0.980480	0.101094
O	3.587497	-1.341023	-1.182529
H	3.769048	-1.621230	-2.092797
O	-2.648117	1.153184	0.136450
H	-2.317759	1.286264	1.109490
H	3.814611	-0.325740	-1.115159
H	-3.614036	0.771599	0.148485
O	-1.767452	1.442343	2.481890
H	-2.385677	1.034511	3.101463
O	4.105216	1.103546	-1.025253
H	3.264699	1.541999	-0.842208
O	-4.985968	0.243638	0.163429
H	-5.123819	-0.260017	-0.649058
H	1.009971	-2.556335	-0.475117

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	1.396783
B1	F3	1.389691
B1	O5	1.457678
B1	F2	1.431684
O5	H23	0.964538
H6	O13	0.988156
H7	O11	1.063728
H8	O19	0.965337
H9	O17	0.965943
H10	O21	0.964804
O11	H12	0.969569
O11	H15	1.042554
O13	H14	1.036173
O13	H16	1.038630
O17	H18	0.965609
O19	H20	0.965513
O21	H22	0.965819

Solvation input


CPCM Dielectric	-0.14404351Eh
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	-782.16234196	Eh
Nuclear Repulsion	647.27592309	Eh
Electronic Energy	-1429.43826504	Eh
One Electron Energy	-2360.89829746	Eh
Two Electron Energy	931.46003242	Eh
Potential Energy	-1559.39725377	Eh
Kinetic Energy	777.23491181	Eh
Virial Ratio	2.00633969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85729	1.93258	-0.92471
y	3.74828	-3.80355	-0.05526
z	0.28362	-0.43236	-0.14874
μ [Debye]			2.38478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16234196	Eh
Dispersion correction	-0.00736074	Eh
Final Single Point Energy	-782.100166	Eh
CPCM Dielectric	-0.14404351	Eh
Nuclear Repulsion	647.27592309	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF49_orca
B	0.328401	-0.660065	-0.132611
F	-0.973184	-0.699746	-0.727607
F	0.871310	0.601075	-0.347128
F	0.178447	-0.900117	1.235194
O	1.182015	-1.654497	-0.770791
H	-2.055172	0.473308	-0.266833
H	2.548647	-1.475659	-0.997645
H	4.642553	1.266388	-0.239997
H	-0.986414	0.874682	2.509938
H	-5.605666	0.980480	0.101094
O	3.587497	-1.341023	-1.182529
H	3.769048	-1.621230	-2.092797
O	-2.648117	1.153184	0.136450
H	-2.317759	1.286264	1.109490
H	3.814611	-0.325740	-1.115159
H	-3.614036	0.771599	0.148485
O	-1.767452	1.442343	2.481890
H	-2.385677	1.034511	3.101463
O	4.105216	1.103546	-1.025253
H	3.264699	1.541999	-0.842208
O	-4.985968	0.243638	0.163429
H	-5.123819	-0.260017	-0.649058
H	1.009971	-2.556335	-0.475117

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	1.396783
B1	F3	1.389691
B1	O5	1.457678
B1	F2	1.431684
O5	H23	0.964538
H6	O13	0.988156
H7	O11	1.063728
H8	O19	0.965337
H9	O17	0.965943
H10	O21	0.964804
O11	H12	0.969569
O11	H15	1.042554
O13	H14	1.036173
O13	H16	1.038630
O17	H18	0.965609
O19	H20	0.965513
O21	H22	0.965819

Solvation input


CPCM Dielectric	-0.14404727Eh
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	-782.16234331	Eh
Nuclear Repulsion	647.27592309	Eh
Electronic Energy	-1429.43826639	Eh
One Electron Energy	-2360.89784165	Eh
Two Electron Energy	931.45957526	Eh
Potential Energy	-1559.39694952	Eh
Kinetic Energy	777.23460622	Eh
Virial Ratio	2.00634009

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.85729	1.93224	-0.92506
y	3.74828	-3.80327	-0.05498
z	0.28362	-0.43231	-0.14869
μ [Debye]			2.38559

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16234331	Eh
Dispersion correction	-0.00736074	Eh
Final Single Point Energy	-782.10016735	Eh
CPCM Dielectric	-0.14404727	Eh
Nuclear Repulsion	647.27592309	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