/6H2O/6Agua-BF3/basicity/water CONF120

Title:	/6H2O/6Agua-BF3/basicity/water CONF120_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498197
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 CONF120_orca
B	0.087943	-0.919605	-0.098911
F	0.540329	-2.175926	0.294683
F	0.299533	-0.000059	0.927660
F	0.877953	-0.516861	-1.238211
O	-1.318249	-0.916347	-0.443647
H	-2.114750	0.358175	-0.526509
H	3.553617	-1.897646	-1.258808
H	4.326940	0.579689	1.141192
H	-1.695760	2.786022	1.857968
H	-5.568575	1.384043	0.116033
O	3.401821	-0.945143	-1.144119
H	2.418890	-0.793451	-1.242049
O	-2.644570	1.238958	-0.529319
H	-2.134798	1.885593	0.075614
H	3.667482	-0.677850	-0.124713
H	-3.562957	1.060637	-0.111464
O	-1.270237	2.766083	0.992539
H	-0.481418	2.226128	1.126632
O	3.979472	-0.322438	1.147403
H	3.154693	-0.270971	1.651456
O	-4.924139	0.786171	0.513322
H	-5.208735	-0.093387	0.237784
H	-1.526582	-1.488478	-1.191028

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	1.392089
B1	F4	1.443718
B1	F3	1.394340
B1	O5	1.447836
O5	H23	0.964010
H6	O13	1.027860
H7	O11	0.971317
H8	O19	0.966750
H9	O17	0.964590
H10	O21	0.964669
O11	H15	1.086835
O11	H12	0.999377
O13	H16	1.024615
O13	H14	1.021738
O17	H18	0.965281
O19	H20	0.967977
O21	H22	0.964644

Solvation input


CPCM Dielectric	-0.15106631Eh
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	-782.16102283	Eh
Nuclear Repulsion	651.01843684	Eh
Electronic Energy	-1433.17945967	Eh
One Electron Energy	-2367.95561686	Eh
Two Electron Energy	934.77615720	Eh
Potential Energy	-1559.39296564	Eh
Kinetic Energy	777.23194281	Eh
Virial Ratio	2.00634184

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75807	5.46769	-0.29037
y	8.68116	-7.60864	1.07252
z	1.29736	-1.17893	0.11843
μ [Debye]			2.84026

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16102283	Eh
Dispersion correction	-0.00746833	Eh
Final Single Point Energy	-782.0987945	Eh
CPCM Dielectric	-0.15106631	Eh
Nuclear Repulsion	651.01843684	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF120_orca
B	0.087744	-0.921178	-0.098024
F	0.540122	-2.177498	0.295243
F	0.300314	-0.000985	0.927869
F	0.877415	-0.519066	-1.237900
O	-1.318258	-0.917466	-0.442249
H	-2.113732	0.357307	-0.524690
H	3.557471	-1.894614	-1.262187
H	4.326381	0.580026	1.142226
H	-1.698057	2.789436	1.857554
H	-5.567517	1.386660	0.113144
O	3.400102	-0.943604	-1.145240
H	2.416189	-0.797442	-1.237969
O	-2.643417	1.238167	-0.528244
H	-2.135536	1.883965	0.079305
H	3.670949	-0.673347	-0.128163
H	-3.563432	1.059611	-0.114266
O	-1.270911	2.766687	0.992952
H	-0.481371	2.228754	1.130794
O	3.979885	-0.322448	1.144868
H	3.156684	-0.274492	1.650118
O	-4.925057	0.787444	0.511216
H	-5.210387	-0.091638	0.235295
H	-1.527692	-1.490902	-1.188195

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	1.391993
B1	F4	1.443811
B1	F3	1.394417
B1	O5	1.447531
O5	H23	0.963912
H6	O13	1.027859
H7	O11	0.971011
H8	O19	0.966709
H9	O17	0.964628
H10	O21	0.964508
O11	H15	1.086666
O11	H12	0.999023
O13	H16	1.024543
O13	H14	1.021819
O17	H18	0.965270
O19	H20	0.967077
O21	H22	0.964537

Solvation input


CPCM Dielectric	-0.15104214Eh
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	-782.16107307	Eh
Nuclear Repulsion	651.03175936	Eh
Electronic Energy	-1433.19283243	Eh
One Electron Energy	-2367.98979627	Eh
Two Electron Energy	934.79696383	Eh
Potential Energy	-1559.39969013	Eh
Kinetic Energy	777.23861706	Eh
Virial Ratio	2.00633326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75482	5.46829	-0.28653
y	8.69509	-7.61764	1.07745
z	1.29719	-1.17198	0.12521
μ [Debye]			2.85165

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16107307	Eh
Dispersion correction	-0.00746678	Eh
Final Single Point Energy	-782.09885709	Eh
CPCM Dielectric	-0.15104214	Eh
Nuclear Repulsion	651.03175936	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF120_orca
B	0.088076	-0.924317	-0.096856
F	0.539983	-2.180639	0.296404
F	0.301632	-0.003293	0.928175
F	0.877785	-0.523508	-1.237634
O	-1.317769	-0.919678	-0.440181
H	-2.113149	0.355195	-0.520638
H	3.556653	-1.891200	-1.268940
H	4.328153	0.580913	1.137476
H	-1.702420	2.789466	1.858945
H	-5.567394	1.389672	0.107002
O	3.399250	-0.941524	-1.144553
H	2.415914	-0.792790	-1.238205
O	-2.642427	1.236396	-0.525914
H	-2.132282	1.885084	0.077138
H	3.668068	-0.676795	-0.125712
H	-3.561608	1.060840	-0.109387
O	-1.273579	2.768264	0.995131
H	-0.482543	2.232944	1.134404
O	3.982368	-0.321791	1.142910
H	3.162161	-0.274279	1.651212
O	-4.927887	0.789081	0.507362
H	-5.212059	-0.089547	0.229248
H	-1.529047	-1.495045	-1.183967

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	1.391840
B1	F4	1.444182
B1	F3	1.394482
B1	O5	1.447167
O5	H23	0.963796
H6	O13	1.027949
H7	O11	0.970635
H8	O19	0.966681
H9	O17	0.964639
H10	O21	0.964348
O11	H15	1.086454
O11	H12	0.998921
O13	H16	1.024309
O13	H14	1.022113
O17	H18	0.965247
O19	H20	0.966110
O21	H22	0.964411

Solvation input


CPCM Dielectric	-0.15095425Eh
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	-782.16101004	Eh
Nuclear Repulsion	650.94236116	Eh
Electronic Energy	-1433.10337120	Eh
One Electron Energy	-2367.81210715	Eh
Two Electron Energy	934.70873595	Eh
Potential Energy	-1559.40490982	Eh
Kinetic Energy	777.24389978	Eh
Virial Ratio	2.00632634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75585	5.47207	-0.28378
y	8.72596	-7.63498	1.09098
z	1.28742	-1.16679	0.12063
μ [Debye]			2.88170

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16101004	Eh
Dispersion correction	-0.00746343	Eh
Final Single Point Energy	-782.098845	Eh
CPCM Dielectric	-0.15095425	Eh
Nuclear Repulsion	650.94236116	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF120_orca
B	0.087912	-0.926047	-0.095489
F	0.539871	-2.182455	0.297324
F	0.300842	-0.005563	0.930070
F	0.878187	-0.524431	-1.235943
O	-1.317805	-0.921238	-0.439153
H	-2.111333	0.354910	-0.520237
H	3.555712	-1.891598	-1.268919
H	4.331232	0.580595	1.137639
H	-1.701991	2.792512	1.861150
H	-5.568963	1.391354	0.105191
O	3.399378	-0.941560	-1.146122
H	2.415784	-0.791529	-1.238997
O	-2.640375	1.236315	-0.524887
H	-2.133898	1.882699	0.083740
H	3.670037	-0.674600	-0.127862
H	-3.562090	1.059294	-0.114831
O	-1.274918	2.769807	0.996524
H	-0.484318	2.233655	1.134788
O	3.983538	-0.321415	1.141276
H	3.162331	-0.273203	1.648787
O	-4.928212	0.790896	0.503855
H	-5.213873	-0.088068	0.228233
H	-1.529176	-1.496839	-1.182743

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	1.391808
B1	F4	1.444460
B1	F3	1.394418
B1	O5	1.447124
O5	H23	0.963805
H6	O13	1.027999
H7	O11	0.970614
H8	O19	0.966709
H9	O17	0.964616
H10	O21	0.964388
O11	H15	1.086912
O11	H12	0.999296
O13	H16	1.024227
O13	H14	1.022134
O17	H18	0.965207
O19	H20	0.966578
O21	H22	0.964442

Solvation input


CPCM Dielectric	-0.15097741Eh
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	-782.16096728	Eh
Nuclear Repulsion	650.86010951	Eh
Electronic Energy	-1433.02107679	Eh
One Electron Energy	-2367.65286498	Eh
Two Electron Energy	934.63178819	Eh
Potential Energy	-1559.40105106	Eh
Kinetic Energy	777.24008378	Eh
Virial Ratio	2.00633123

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75687	5.46805	-0.28881
y	8.74014	-7.64496	1.09517
z	1.27744	-1.15400	0.12344
μ [Debye]			2.89593

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16096728	Eh
Dispersion correction	-0.00746091	Eh
Final Single Point Energy	-782.09882376	Eh
CPCM Dielectric	-0.15097741	Eh
Nuclear Repulsion	650.86010951	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF120_orca
B	0.087387	-0.930393	-0.091620
F	0.539529	-2.186809	0.300576
F	0.301311	-0.009744	0.933399
F	0.877267	-0.528638	-1.233024
O	-1.318276	-0.924973	-0.434481
H	-2.109767	0.352147	-0.516029
H	3.562100	-1.886789	-1.276316
H	4.335032	0.582079	1.136287
H	-1.707243	2.797924	1.864181
H	-5.569834	1.397205	0.095665
O	3.397511	-0.938404	-1.150585
H	2.411398	-0.797023	-1.236623
O	-2.637288	1.234407	-0.521696
H	-2.132509	1.880871	0.088574
H	3.674142	-0.668868	-0.133498
H	-3.561125	1.059301	-0.116133
O	-1.278483	2.771530	1.000448
H	-0.486589	2.238374	1.143054
O	3.988135	-0.320264	1.135773
H	3.167576	-0.276266	1.646253
O	-4.931801	0.794608	0.495647
H	-5.219111	-0.083550	0.219108
H	-1.531517	-1.503104	-1.175665

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	1.391701
B1	F4	1.445033
B1	F3	1.394282
B1	O5	1.446883
O5	H23	0.963878
H6	O13	1.027956
H7	O11	0.970738
H8	O19	0.966727
H9	O17	0.964659
H10	O21	0.964466
O11	H15	1.087952
O11	H12	0.999905
O13	H16	1.024021
O13	H14	1.022324
O17	H18	0.965240
O19	H20	0.967390
O21	H22	0.964460

Solvation input


CPCM Dielectric	-0.15092369Eh
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	-782.16092425	Eh
Nuclear Repulsion	650.66210535	Eh
Electronic Energy	-1432.82302960	Eh
One Electron Energy	-2367.27725832	Eh
Two Electron Energy	934.45422872	Eh
Potential Energy	-1559.39734485	Eh
Kinetic Energy	777.23642061	Eh
Virial Ratio	2.00633591

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75055	5.46629	-0.28426
y	8.77800	-7.66844	1.10956
z	1.25339	-1.12626	0.12713
μ [Debye]			2.92924

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16092425	Eh
Dispersion correction	-0.00745389	Eh
Final Single Point Energy	-782.09883413	Eh
CPCM Dielectric	-0.15092369	Eh
Nuclear Repulsion	650.66210535	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF120_orca
B	0.087387	-0.930393	-0.091620
F	0.539529	-2.186809	0.300576
F	0.301311	-0.009744	0.933399
F	0.877267	-0.528638	-1.233024
O	-1.318276	-0.924973	-0.434481
H	-2.109767	0.352147	-0.516029
H	3.562100	-1.886789	-1.276316
H	4.335032	0.582079	1.136287
H	-1.707243	2.797924	1.864181
H	-5.569834	1.397205	0.095665
O	3.397511	-0.938404	-1.150585
H	2.411398	-0.797023	-1.236623
O	-2.637288	1.234407	-0.521696
H	-2.132509	1.880871	0.088574
H	3.674142	-0.668868	-0.133498
H	-3.561125	1.059301	-0.116133
O	-1.278483	2.771530	1.000448
H	-0.486589	2.238374	1.143054
O	3.988135	-0.320264	1.135773
H	3.167576	-0.276266	1.646253
O	-4.931801	0.794608	0.495647
H	-5.219111	-0.083550	0.219108
H	-1.531517	-1.503104	-1.175665

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	1.391701
B1	F4	1.445033
B1	F3	1.394282
B1	O5	1.446883
O5	H23	0.963878
H6	O13	1.027956
H7	O11	0.970738
H8	O19	0.966727
H9	O17	0.964659
H10	O21	0.964466
O11	H15	1.087952
O11	H12	0.999905
O13	H16	1.024021
O13	H14	1.022324
O17	H18	0.965240
O19	H20	0.967390
O21	H22	0.964460

Solvation input


CPCM Dielectric	-0.15092351Eh
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	-782.16094089	Eh
Nuclear Repulsion	650.66210535	Eh
Electronic Energy	-1432.82304624	Eh
One Electron Energy	-2367.27837491	Eh
Two Electron Energy	934.45532868	Eh
Potential Energy	-1559.39840468	Eh
Kinetic Energy	777.23746379	Eh
Virial Ratio	2.00633459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-5.75055	5.46615	-0.28441
y	8.77800	-7.66843	1.10956
z	1.25339	-1.12611	0.12728
μ [Debye]			2.92937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16094089	Eh
Dispersion correction	-0.00745389	Eh
Final Single Point Energy	-782.09885078	Eh
CPCM Dielectric	-0.15092351	Eh
Nuclear Repulsion	650.66210535	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