/6H2O/6Agua-BF3/basicity/water CONF52

Title:	/6H2O/6Agua-BF3/basicity/water CONF52_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498290
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 CONF52_orca
B	-0.049356	-0.999163	-0.483152
F	0.714702	-2.134470	-0.762024
F	-1.286214	-1.104811	-1.112679
F	-0.231110	-0.894176	0.905440
O	0.652054	0.231919	-0.915154
H	-3.555404	0.879828	-0.636538
H	1.918996	0.523275	-0.265540
H	2.984097	-2.196527	0.322065
H	-0.453495	1.691205	-0.923980
H	-1.747960	-0.136829	1.805126
O	2.859994	0.669262	0.170460
H	2.733395	1.108940	1.026190
O	-3.207364	1.537159	-0.015737
H	-2.296358	1.923214	-0.429894
H	3.266436	-0.280926	0.353757
H	-2.969626	1.025568	0.866496
O	-1.110812	2.418154	-0.947806
H	-0.769685	3.090775	-0.345971
O	3.728348	-1.634227	0.568145
H	4.416356	-1.837314	-0.077107
O	-2.557955	0.328282	2.070981
H	-3.193647	-0.372762	2.260225
H	0.842525	0.220002	-1.862605

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	1.404366
B1	F2	1.396595
B1	O5	1.481271
B1	F3	1.391863
O5	H23	0.966481
H6	O13	0.968819
H7	O11	1.047323
H8	O19	0.964700
H9	O17	0.980351
H10	O21	0.971133
O11	H15	1.049595
O11	H12	0.970370
O13	H16	1.047177
O13	H14	1.072612
O17	H18	0.964879
O19	H20	0.964857
O21	H22	0.965080

Solvation input


CPCM Dielectric	-0.15838192Eh
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	-782.16788438	Eh
Nuclear Repulsion	679.64485814	Eh
Electronic Energy	-1461.81274252	Eh
One Electron Energy	-2423.53541238	Eh
Two Electron Energy	961.72266986	Eh
Potential Energy	-1559.38317378	Eh
Kinetic Energy	777.21528940	Eh
Virial Ratio	2.00637223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.32300	-0.93188	1.39113
y	11.25498	-9.16738	2.08760
z	3.56810	-3.05646	0.51165
μ [Debye]			6.50774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16788438	Eh
Dispersion correction	-0.0083477	Eh
Final Single Point Energy	-782.10338997	Eh
CPCM Dielectric	-0.15838192	Eh
Nuclear Repulsion	679.64485814	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.047923	-1.000515	-0.483219
F	0.720258	-2.131806	-0.771302
F	-1.287490	-1.111123	-1.106688
F	-0.222608	-0.901338	0.907781
O	0.645250	0.235369	-0.914666
H	-3.561844	0.890549	-0.636050
H	1.915089	0.521763	-0.268162
H	2.987376	-2.202732	0.331814
H	-0.452923	1.691491	-0.925692
H	-1.744484	-0.141133	1.808821
O	2.855342	0.669160	0.168956
H	2.726411	1.108274	1.024143
O	-3.203655	1.541083	-0.012705
H	-2.293261	1.922662	-0.431435
H	3.260225	-0.281460	0.352550
H	-2.963397	1.022548	0.863972
O	-1.108944	2.419656	-0.950023
H	-0.767262	3.091853	-0.347260
O	3.728295	-1.631082	0.571342
H	4.416097	-1.834616	-0.074488
O	-2.554334	0.325791	2.069666
H	-3.193945	-0.372426	2.256018
H	0.835644	0.224400	-1.862678

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	1.405429
B1	F2	1.397467
B1	O5	1.481231
B1	F3	1.391932
O5	H23	0.967004
H6	O13	0.969563
H7	O11	1.047317
H8	O19	0.965981
H9	O17	0.980398
H10	O21	0.970523
O11	H15	1.049436
O11	H12	0.969943
O13	H16	1.046501
O13	H14	1.072266
O17	H18	0.965359
O19	H20	0.965191
O21	H22	0.965058

Solvation input


CPCM Dielectric	-0.15847889Eh
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	-782.16797706	Eh
Nuclear Repulsion	679.65084105	Eh
Electronic Energy	-1461.81881811	Eh
One Electron Energy	-2423.55618960	Eh
Two Electron Energy	961.73737148	Eh
Potential Energy	-1559.37943617	Eh
Kinetic Energy	777.21145911	Eh
Virial Ratio	2.00637731

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.28852	-0.91610	1.37242
y	11.27199	-9.18858	2.08341
z	3.56805	-3.05832	0.50974
μ [Debye]			6.47234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16797706	Eh
Dispersion correction	-0.00834866	Eh
Final Single Point Energy	-782.1035272	Eh
CPCM Dielectric	-0.15847889	Eh
Nuclear Repulsion	679.65084105	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.044103	-1.007400	-0.485455
F	0.733107	-2.129846	-0.792240
F	-1.289688	-1.128538	-1.094905
F	-0.202062	-0.920277	0.910443
O	0.629601	0.239630	-0.916348
H	-3.559261	0.903451	-0.630943
H	1.903629	0.519314	-0.274098
H	2.992891	-2.210260	0.349056
H	-0.454197	1.686207	-0.922694
H	-1.735502	-0.150697	1.810898
O	2.842504	0.668446	0.165117
H	2.708429	1.108222	1.018643
O	-3.198094	1.551766	-0.006228
H	-2.292595	1.940292	-0.428406
H	3.244707	-0.282940	0.351643
H	-2.952332	1.035768	0.869126
O	-1.104276	2.420502	-0.955271
H	-0.758585	3.095357	-0.356975
O	3.726081	-1.623705	0.581493
H	4.415277	-1.826031	-0.063876
O	-2.546274	0.316121	2.065244
H	-3.192049	-0.379072	2.241326
H	0.820715	0.230030	-1.864909

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	1.407506
B1	F2	1.399306
B1	O5	1.481428
B1	F3	1.391972
O5	H23	0.967670
H6	O13	0.970063
H7	O11	1.047204
H8	O19	0.967286
H9	O17	0.981251
H10	O21	0.969516
O11	H15	1.049616
O11	H12	0.969477
O13	H16	1.045417
O13	H14	1.071968
O17	H18	0.965862
O19	H20	0.965623
O21	H22	0.965051

Solvation input


CPCM Dielectric	-0.15865367Eh
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	-782.16793928	Eh
Nuclear Repulsion	679.63562394	Eh
Electronic Energy	-1461.80356322	Eh
One Electron Energy	-2423.53014760	Eh
Two Electron Energy	961.72658438	Eh
Potential Energy	-1559.37115955	Eh
Kinetic Energy	777.20322027	Eh
Virial Ratio	2.00638793

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.21494	-0.86889	1.34605
y	11.36043	-9.25034	2.11008
z	3.58837	-3.07293	0.51544
μ [Debye]			6.49526

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16793928	Eh
Dispersion correction	-0.00835156	Eh
Final Single Point Energy	-782.10355113	Eh
CPCM Dielectric	-0.15865367	Eh
Nuclear Repulsion	679.63562394	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.040956	-1.015916	-0.487631
F	0.745169	-2.128754	-0.810600
F	-1.292356	-1.146710	-1.082938
F	-0.182093	-0.939162	0.911781
O	0.615195	0.240692	-0.919312
H	-3.567412	0.928209	-0.626308
H	1.891865	0.519959	-0.279810
H	2.996446	-2.213431	0.364286
H	-0.452951	1.684631	-0.923825
H	-1.727284	-0.158745	1.811337
O	2.829320	0.668585	0.162114
H	2.690562	1.109237	1.014545
O	-3.190442	1.564243	0.002099
H	-2.285450	1.945605	-0.427206
H	3.231109	-0.283013	0.351970
H	-2.940923	1.035523	0.867895
O	-1.098616	2.424022	-0.958655
H	-0.749223	3.098335	-0.362049
O	3.722715	-1.616504	0.591190
H	4.412994	-1.817172	-0.053593
O	-2.537995	0.308942	2.062696
H	-3.188153	-0.384150	2.230534
H	0.806406	0.231879	-1.867957

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	1.408604
B1	F2	1.400254
B1	O5	1.481873
B1	F3	1.391941
O5	H23	0.967764
H6	O13	0.970330
H7	O11	1.047000
H8	O19	0.967096
H9	O17	0.982240
H10	O21	0.969105
O11	H15	1.050247
O11	H12	0.969570
O13	H16	1.044704
O13	H14	1.071798
O17	H18	0.965770
O19	H20	0.965659
O21	H22	0.965014

Solvation input


CPCM Dielectric	-0.15900735Eh
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	-782.16784756	Eh
Nuclear Repulsion	679.62102399	Eh
Electronic Energy	-1461.78887155	Eh
One Electron Energy	-2423.49738430	Eh
Two Electron Energy	961.70851275	Eh
Potential Energy	-1559.36766144	Eh
Kinetic Energy	777.19981388	Eh
Virial Ratio	2.00639222

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.14279	-0.82876	1.31403
y	11.44935	-9.32103	2.12832
z	3.59677	-3.08731	0.50945
μ [Debye]			6.48829

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16784756	Eh
Dispersion correction	-0.0083535	Eh
Final Single Point Energy	-782.103558	Eh
CPCM Dielectric	-0.15900735	Eh
Nuclear Repulsion	679.62102399	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.039179	-1.022948	-0.488489
F	0.752076	-2.128735	-0.819217
F	-1.294337	-1.159905	-1.073760
F	-0.168528	-0.949901	0.911555
O	0.607343	0.237576	-0.923768
H	-3.573010	0.947982	-0.621969
H	1.883516	0.521440	-0.282602
H	2.996391	-2.211945	0.372690
H	-0.452549	1.682543	-0.925381
H	-1.722068	-0.164736	1.808259
O	2.819735	0.669809	0.161049
H	2.678150	1.111262	1.012903
O	-3.185525	1.574779	0.008847
H	-2.279870	1.950963	-0.424324
H	3.223903	-0.280942	0.353863
H	-2.934612	1.035198	0.867369
O	-1.094284	2.425822	-0.959709
H	-0.740047	3.099239	-0.365314
O	3.719200	-1.611117	0.596632
H	4.410251	-1.810312	-0.047529
O	-2.532687	0.303024	2.060243
H	-3.183818	-0.390639	2.221421
H	0.797880	0.227825	-1.872287

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	1.407903
B1	F2	1.399368
B1	O5	1.482019
B1	F3	1.391661
O5	H23	0.967516
H6	O13	0.970025
H7	O11	1.046588
H8	O19	0.966228
H9	O17	0.982581
H10	O21	0.969226
O11	H15	1.050931
O11	H12	0.969836
O13	H16	1.044588
O13	H14	1.072083
O17	H18	0.965546
O19	H20	0.965491
O21	H22	0.964945

Solvation input


CPCM Dielectric	-0.15916583Eh
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	-782.16783323	Eh
Nuclear Repulsion	679.74384172	Eh
Electronic Energy	-1461.91167495	Eh
One Electron Energy	-2423.73558249	Eh
Two Electron Energy	961.82390754	Eh
Potential Energy	-1559.37192177	Eh
Kinetic Energy	777.20408854	Eh
Virial Ratio	2.00638667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.09864	-0.80225	1.29639
y	11.51402	-9.37022	2.14380
z	3.59238	-3.09005	0.50232
μ [Debye]			6.49470

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16783323	Eh
Dispersion correction	-0.00835569	Eh
Final Single Point Energy	-782.10357157	Eh
CPCM Dielectric	-0.15916583	Eh
Nuclear Repulsion	679.74384172	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.036570	-1.033803	-0.488381
F	0.758642	-2.131415	-0.828772
F	-1.297634	-1.177538	-1.058561
F	-0.149124	-0.962627	0.911538
O	0.598133	0.230445	-0.931498
H	-3.582349	0.978434	-0.612552
H	1.872828	0.524380	-0.287616
H	2.994395	-2.207413	0.384444
H	-0.451551	1.678274	-0.930159
H	-1.714706	-0.174674	1.799922
O	2.805892	0.673418	0.160580
H	2.659043	1.114834	1.011884
O	-3.178333	1.592557	0.019990
H	-2.270676	1.959094	-0.419437
H	3.214421	-0.275801	0.356763
H	-2.926811	1.039366	0.869451
O	-1.087455	2.426901	-0.960834
H	-0.724344	3.098214	-0.369699
O	3.713640	-1.601658	0.603541
H	4.405874	-1.799602	-0.039404
O	-2.525575	0.291591	2.054786
H	-3.176716	-0.404838	2.204335
H	0.786910	0.218091	-1.879984

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	1.406239
B1	F2	1.397491
B1	O5	1.482405
B1	F3	1.391419
O5	H23	0.967169
H6	O13	0.969786
H7	O11	1.045801
H8	O19	0.965534
H9	O17	0.982729
H10	O21	0.969468
O11	H15	1.051856
O11	H12	0.970119
O13	H16	1.044446
O13	H14	1.072980
O17	H18	0.965376
O19	H20	0.965271
O21	H22	0.965071

Solvation input


CPCM Dielectric	-0.15931785Eh
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	-782.16782031	Eh
Nuclear Repulsion	679.99735736	Eh
Electronic Energy	-1462.16517767	Eh
One Electron Energy	-2424.23469469	Eh
Two Electron Energy	962.06951701	Eh
Potential Energy	-1559.37992117	Eh
Kinetic Energy	777.21210085	Eh
Virial Ratio	2.00637628

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04296	-0.76609	1.27687
y	11.60639	-9.43984	2.16655
z	3.57106	-3.08472	0.48634
μ [Debye]			6.51060

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16782031	Eh
Dispersion correction	-0.00836021	Eh
Final Single Point Energy	-782.10357242	Eh
CPCM Dielectric	-0.15931785	Eh
Nuclear Repulsion	679.99735736	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF52_orca
B	-0.036570	-1.033803	-0.488381
F	0.758642	-2.131415	-0.828772
F	-1.297634	-1.177538	-1.058561
F	-0.149124	-0.962627	0.911538
O	0.598133	0.230445	-0.931498
H	-3.582349	0.978434	-0.612552
H	1.872828	0.524380	-0.287616
H	2.994395	-2.207413	0.384444
H	-0.451551	1.678274	-0.930159
H	-1.714706	-0.174674	1.799922
O	2.805892	0.673418	0.160580
H	2.659043	1.114834	1.011884
O	-3.178333	1.592557	0.019990
H	-2.270676	1.959094	-0.419437
H	3.214421	-0.275801	0.356763
H	-2.926811	1.039366	0.869451
O	-1.087455	2.426901	-0.960834
H	-0.724344	3.098214	-0.369699
O	3.713640	-1.601658	0.603541
H	4.405874	-1.799602	-0.039404
O	-2.525575	0.291591	2.054786
H	-3.176716	-0.404838	2.204335
H	0.786910	0.218091	-1.879984

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	1.406239
B1	F2	1.397491
B1	O5	1.482405
B1	F3	1.391419
O5	H23	0.967169
H6	O13	0.969786
H7	O11	1.045801
H8	O19	0.965534
H9	O17	0.982729
H10	O21	0.969468
O11	H15	1.051856
O11	H12	0.970119
O13	H16	1.044446
O13	H14	1.072980
O17	H18	0.965376
O19	H20	0.965271
O21	H22	0.965071

Solvation input


CPCM Dielectric	-0.15931828Eh
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	-782.16782082	Eh
Nuclear Repulsion	679.99735736	Eh
Electronic Energy	-1462.16517818	Eh
One Electron Energy	-2424.23487323	Eh
Two Electron Energy	962.06969505	Eh
Potential Energy	-1559.37996832	Eh
Kinetic Energy	777.21214750	Eh
Virial Ratio	2.00637622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.04296	-0.76607	1.27689
y	11.60639	-9.43976	2.16663
z	3.57106	-3.08470	0.48636
μ [Debye]			6.51081

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16782082	Eh
Dispersion correction	-0.00836021	Eh
Final Single Point Energy	-782.10357293	Eh
CPCM Dielectric	-0.15931828	Eh
Nuclear Repulsion	679.99735736	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