/6H2O/6Agua-BF3/basicity/water CONF17

Title:	/6H2O/6Agua-BF3/basicity/water CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498220
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 )

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF17_orca
B	0.040112	-0.211279	-0.975898
F	-1.165004	-0.678637	-1.498541
F	0.013400	1.193286	-0.940326
F	0.212468	-0.693886	0.339254
O	1.170134	-0.710135	-1.765107
H	-1.314989	-0.467300	1.443778
H	2.435493	-0.312942	-1.429757
H	3.972930	-1.119711	1.558854
H	-4.115513	-1.849101	0.416567
H	-1.324008	2.746449	2.021038
O	3.436437	-0.035370	-1.141447
H	3.559444	0.901768	-1.357136
O	-2.151069	-0.076322	1.765352
H	-2.905396	-0.435744	1.139272
H	3.502835	-0.124727	-0.109689
H	-2.049573	0.953639	1.607040
O	-3.937926	-0.920337	0.224120
H	-3.532659	-0.922483	-0.652349
O	3.541694	-0.279925	1.358554
H	2.628422	-0.400358	1.644678
O	-1.835102	2.358019	1.301404
H	-1.231666	2.340764	0.546074
H	1.049391	-0.574505	-2.713566

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	1.405269
B1	F4	1.411468
B1	O5	1.465830
B1	F2	1.394232
O5	H23	0.965686
H6	O13	0.977396
H7	O11	1.077988
H8	O19	0.965052
H9	O17	0.964974
H10	O21	0.964349
O11	H12	0.969474
O11	H15	1.037747
O13	H14	1.044112
O13	H16	1.046988
O17	H18	0.965631
O19	H20	0.964592
O21	H22	0.966931

Solvation input


CPCM Dielectric	-0.14663625Eh
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	-782.16393992	Eh
Nuclear Repulsion	669.58539031	Eh
Electronic Energy	-1451.74933024	Eh
One Electron Energy	-2404.00572801	Eh
Two Electron Energy	952.25639778	Eh
Potential Energy	-1559.38065988	Eh
Kinetic Energy	777.21671996	Eh
Virial Ratio	2.00636530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.12610	-0.52239	1.60371
y	0.99990	-1.12416	-0.12427
z	7.47966	-6.12948	1.35018
μ [Debye]			5.33796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16393992	Eh
Dispersion correction	-0.00783359	Eh
Final Single Point Energy	-782.10121479	Eh
CPCM Dielectric	-0.14663625	Eh
Nuclear Repulsion	669.58539031	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF17_orca
B	0.040427	-0.210513	-0.977650
F	-1.164139	-0.677970	-1.502185
F	0.013729	1.193524	-0.939157
F	0.211383	-0.700159	0.336450
O	1.171220	-0.706747	-1.767543
H	-1.311201	-0.467117	1.442662
H	2.435285	-0.310690	-1.428926
H	3.968609	-1.119731	1.563756
H	-4.116400	-1.849775	0.421105
H	-1.320269	2.748140	2.019408
O	3.437004	-0.036095	-1.141016
H	3.562742	0.900911	-1.355265
O	-2.147527	-0.077372	1.764583
H	-2.902219	-0.439384	1.140351
H	3.504792	-0.129204	-0.109625
H	-2.049237	0.952642	1.604115
O	-3.938493	-0.920846	0.228749
H	-3.536691	-0.923767	-0.649086
O	3.538451	-0.280412	1.358722
H	2.623677	-0.399200	1.643027
O	-1.835673	2.358127	1.302594
H	-1.237707	2.346917	0.542899
H	1.052101	-0.570047	-2.715855

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	1.404818
B1	F4	1.412741
B1	O5	1.465903
B1	F2	1.394501
O5	H23	0.965490
H6	O13	0.977228
H7	O11	1.077838
H8	O19	0.965159
H9	O17	0.965174
H10	O21	0.965181
O11	H12	0.969378
O11	H15	1.037801
O13	H14	1.044164
O13	H16	1.047062
O17	H18	0.965426
O19	H20	0.965273
O21	H22	0.966864

Solvation input


CPCM Dielectric	-0.14659983Eh
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	-782.16383423	Eh
Nuclear Repulsion	669.50951552	Eh
Electronic Energy	-1451.67334975	Eh
One Electron Energy	-2403.86512499	Eh
Two Electron Energy	952.19177525	Eh
Potential Energy	-1559.37613732	Eh
Kinetic Energy	777.21230309	Eh
Virial Ratio	2.00637089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.12377	-0.52257	1.60119
y	1.01187	-1.12536	-0.11349
z	7.49261	-6.14216	1.35046
μ [Debye]			5.33198

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16383423	Eh
Dispersion correction	-0.00783108	Eh
Final Single Point Energy	-782.10116236	Eh
CPCM Dielectric	-0.14659983	Eh
Nuclear Repulsion	669.50951552	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF17_orca
B	0.042481	-0.207821	-0.982693
F	-1.161962	-0.677474	-1.506559
F	0.015020	1.195054	-0.943677
F	0.212970	-0.703090	0.331749
O	1.174727	-0.701290	-1.772551
H	-1.306981	-0.471567	1.434833
H	2.439207	-0.311080	-1.431902
H	3.959161	-1.124624	1.564965
H	-4.115956	-1.851637	0.432208
H	-1.325012	2.754718	2.016938
O	3.438751	-0.036044	-1.136390
H	3.569247	0.898536	-1.357648
O	-2.140050	-0.079746	1.762459
H	-2.900930	-0.436162	1.142076
H	3.497991	-0.122297	-0.103833
H	-2.039598	0.950802	1.605671
O	-3.940310	-0.922430	0.237735
H	-3.541904	-0.927840	-0.641364
O	3.529951	-0.284125	1.362439
H	2.613818	-0.403630	1.644582
O	-1.838607	2.357584	1.301396
H	-1.239892	2.351015	0.542679
H	1.057763	-0.565547	-2.721059

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	1.403686
B1	F4	1.414961
B1	O5	1.466072
B1	F2	1.394881
O5	H23	0.965284
H6	O13	0.977173
H7	O11	1.077989
H8	O19	0.965234
H9	O17	0.965452
H10	O21	0.966176
O11	H12	0.969239
O11	H15	1.037845
O13	H14	1.044436
O13	H16	1.047236
O17	H18	0.965180
O19	H20	0.966015
O21	H22	0.966517

Solvation input


CPCM Dielectric	-0.14658418Eh
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	-782.16385576	Eh
Nuclear Repulsion	669.42191048	Eh
Electronic Energy	-1451.58576624	Eh
One Electron Energy	-2403.70288348	Eh
Two Electron Energy	952.11711724	Eh
Potential Energy	-1559.37127600	Eh
Kinetic Energy	777.20742023	Eh
Virial Ratio	2.00637724

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.10625	-0.51270	1.59355
y	1.01307	-1.11316	-0.10009
z	7.52602	-6.17926	1.34676
μ [Debye]			5.30937

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16385576	Eh
Dispersion correction	-0.007828	Eh
Final Single Point Energy	-782.10125954	Eh
CPCM Dielectric	-0.14658418	Eh
Nuclear Repulsion	669.42191048	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF17_orca
B	0.044081	-0.206724	-0.987711
F	-1.160412	-0.676687	-1.511222
F	0.016031	1.195319	-0.946464
F	0.214551	-0.704001	0.326941
O	1.177399	-0.698475	-1.777064
H	-1.300833	-0.470358	1.430418
H	2.440595	-0.309359	-1.432310
H	3.951401	-1.125844	1.568750
H	-4.117252	-1.852540	0.440956
H	-1.326475	2.755488	2.016266
O	3.440135	-0.035964	-1.134511
H	3.572510	0.898684	-1.354016
O	-2.133772	-0.080100	1.760740
H	-2.896509	-0.438964	1.143788
H	3.497897	-0.125473	-0.102007
H	-2.037158	0.950693	1.603175
O	-3.941611	-0.923484	0.245756
H	-3.547055	-0.929883	-0.635187
O	3.522388	-0.285739	1.364234
H	2.605554	-0.405668	1.643528
O	-1.840901	2.358687	1.301377
H	-1.242764	2.353796	0.542262
H	1.062104	-0.562033	-2.725698

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	1.402930
B1	F4	1.415858
B1	O5	1.466051
B1	F2	1.394895
O5	H23	0.965306
H6	O13	0.977344
H7	O11	1.078197
H8	O19	0.965223
H9	O17	0.965452
H10	O21	0.965998
O11	H12	0.969161
O11	H15	1.037985
O13	H14	1.044596
O13	H16	1.047232
O17	H18	0.965285
O19	H20	0.965905
O21	H22	0.966461

Solvation input


CPCM Dielectric	-0.14663286Eh
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	-782.16382357	Eh
Nuclear Repulsion	669.38763970	Eh
Electronic Energy	-1451.55146327	Eh
One Electron Energy	-2403.63801621	Eh
Two Electron Energy	952.08655294	Eh
Potential Energy	-1559.37188704	Eh
Kinetic Energy	777.20806347	Eh
Virial Ratio	2.00637636

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.09274	-0.50341	1.58933
y	1.00872	-1.10988	-0.10115
z	7.56161	-6.21092	1.35069
μ [Debye]			5.30778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16382357	Eh
Dispersion correction	-0.00782639	Eh
Final Single Point Energy	-782.10126603	Eh
CPCM Dielectric	-0.14663286	Eh
Nuclear Repulsion	669.3876397	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF17_orca
B	0.044081	-0.206724	-0.987711
F	-1.160412	-0.676687	-1.511222
F	0.016031	1.195319	-0.946464
F	0.214551	-0.704001	0.326941
O	1.177399	-0.698475	-1.777064
H	-1.300833	-0.470358	1.430418
H	2.440595	-0.309359	-1.432310
H	3.951401	-1.125844	1.568750
H	-4.117252	-1.852540	0.440956
H	-1.326475	2.755488	2.016266
O	3.440135	-0.035964	-1.134511
H	3.572510	0.898684	-1.354016
O	-2.133772	-0.080100	1.760740
H	-2.896509	-0.438964	1.143788
H	3.497897	-0.125473	-0.102007
H	-2.037158	0.950693	1.603175
O	-3.941611	-0.923484	0.245756
H	-3.547055	-0.929883	-0.635187
O	3.522388	-0.285739	1.364234
H	2.605554	-0.405668	1.643528
O	-1.840901	2.358687	1.301377
H	-1.242764	2.353796	0.542262
H	1.062104	-0.562033	-2.725698

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	1.402930
B1	F4	1.415858
B1	O5	1.466051
B1	F2	1.394895
O5	H23	0.965306
H6	O13	0.977344
H7	O11	1.078197
H8	O19	0.965223
H9	O17	0.965452
H10	O21	0.965998
O11	H12	0.969161
O11	H15	1.037985
O13	H14	1.044596
O13	H16	1.047232
O17	H18	0.965285
O19	H20	0.965905
O21	H22	0.966461

Solvation input


CPCM Dielectric	-0.14662494Eh
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	-782.16384614	Eh
Nuclear Repulsion	669.38763970	Eh
Electronic Energy	-1451.55148584	Eh
One Electron Energy	-2403.63818605	Eh
Two Electron Energy	952.08670021	Eh
Potential Energy	-1559.37207534	Eh
Kinetic Energy	777.20822920	Eh
Virial Ratio	2.00637618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.09274	-0.50394	1.58881
y	1.00872	-1.10955	-0.10083
z	7.56161	-6.21134	1.35026
μ [Debye]			5.30602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16384614	Eh
Dispersion correction	-0.00782639	Eh
Final Single Point Energy	-782.1012886	Eh
CPCM Dielectric	-0.14662494	Eh
Nuclear Repulsion	669.3876397	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