/6H2O/6Agua-BF3/basicity/water CONF5

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF5_orca
B	-0.098096	-0.596795	-0.717352
F	0.974408	-0.504662	-1.592913
F	0.328196	-1.110340	0.522479
F	-0.630634	0.698751	-0.512418
O	-1.118428	-1.518557	-1.223784
H	-2.193190	-1.763970	-0.429698
H	3.386847	0.866408	-0.887441
H	2.635497	-0.023162	2.491037
H	0.582024	2.199943	-0.181876
H	-4.214272	0.728202	0.842799
O	3.338549	1.309033	-0.024997
H	2.506701	1.950613	-0.055035
O	-3.051313	-1.928964	0.209770
H	-3.254355	-1.026709	0.676768
H	3.150243	0.560820	0.698868
H	-2.798350	-2.563773	0.897112
O	1.338253	2.793276	-0.054996
H	1.358638	3.347200	-0.844958
O	2.839508	-0.449338	1.649456
H	1.992174	-0.808392	1.339741
O	-3.468457	0.309213	1.288326
H	-2.702305	0.839659	1.036690
H	-1.426634	-1.294064	-2.110900

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	1.408060
B1	F4	1.415639
B1	O5	1.465331
B1	F2	1.387574
O5	H23	0.965589
H6	O13	1.082828
H7	O11	0.970597
H8	O19	0.965145
H9	O17	0.969549
H10	O21	0.964513
O11	H12	1.050951
O11	H15	1.057952
O13	H14	1.036039
O13	H16	0.969233
O17	H18	0.965032
O19	H20	0.970988
O21	H22	0.965237

Solvation input


CPCM Dielectric	-0.14668670Eh
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	-782.16603716	Eh
Nuclear Repulsion	675.50694876	Eh
Electronic Energy	-1457.67298592	Eh
One Electron Energy	-2415.57560943	Eh
Two Electron Energy	957.90262351	Eh
Potential Energy	-1559.38565748	Eh
Kinetic Energy	777.21962032	Eh
Virial Ratio	2.00636425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.90063	0.43052	-1.47011
y	4.75679	-3.26144	1.49535
z	5.53323	-5.17125	0.36198
μ [Debye]			5.40892

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16603716	Eh
Dispersion correction	-0.00800913	Eh
Final Single Point Energy	-782.10192206	Eh
CPCM Dielectric	-0.1466867	Eh
Nuclear Repulsion	675.50694876	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF5_orca
B	-0.097967	-0.599227	-0.717042
F	0.973593	-0.507305	-1.594307
F	0.328257	-1.114811	0.521530
F	-0.628336	0.696768	-0.510283
O	-1.120228	-1.518603	-1.224496
H	-2.195799	-1.763495	-0.430585
H	3.395423	0.873806	-0.885855
H	2.641822	-0.025427	2.491746
H	0.582061	2.199638	-0.183313
H	-4.217684	0.727677	0.841347
O	3.340714	1.312379	-0.022361
H	2.507449	1.951614	-0.054027
O	-3.052407	-1.928343	0.210564
H	-3.254809	-1.026425	0.678240
H	3.150592	0.560902	0.697330
H	-2.797676	-2.563100	0.897231
O	1.338478	2.792969	-0.056703
H	1.358668	3.345869	-0.847345
O	2.839688	-0.449966	1.647266
H	1.989888	-0.807771	1.342256
O	-3.472251	0.309157	1.288623
H	-2.706344	0.840768	1.038035
H	-1.428135	-1.292686	-2.111177

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	1.407677
B1	F4	1.415501
B1	O5	1.465530
B1	F2	1.387906
O5	H23	0.965427
H6	O13	1.082601
H7	O11	0.970032
H8	O19	0.965676
H9	O17	0.969659
H10	O21	0.964824
O11	H12	1.050692
O11	H15	1.057742
O13	H14	1.035926
O13	H16	0.969183
O17	H18	0.964998
O19	H20	0.971193
O21	H22	0.965411

Solvation input


CPCM Dielectric	-0.14674736Eh
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	-782.16599576	Eh
Nuclear Repulsion	675.33276615	Eh
Electronic Energy	-1457.49876191	Eh
One Electron Energy	-2415.24182107	Eh
Two Electron Energy	957.74305916	Eh
Potential Energy	-1559.38566425	Eh
Kinetic Energy	777.21966849	Eh
Virial Ratio	2.00636413

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89831	0.43622	-1.46209
y	4.78227	-3.27748	1.50478
z	5.53459	-5.16766	0.36693
μ [Debye]			5.41393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16599576	Eh
Dispersion correction	-0.008003	Eh
Final Single Point Energy	-782.10192545	Eh
CPCM Dielectric	-0.14674736	Eh
Nuclear Repulsion	675.33276615	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF5_orca
B	-0.097967	-0.599227	-0.717042
F	0.973593	-0.507305	-1.594307
F	0.328257	-1.114811	0.521530
F	-0.628336	0.696768	-0.510283
O	-1.120228	-1.518603	-1.224496
H	-2.195799	-1.763495	-0.430585
H	3.395423	0.873806	-0.885855
H	2.641822	-0.025427	2.491746
H	0.582061	2.199638	-0.183313
H	-4.217684	0.727677	0.841347
O	3.340714	1.312379	-0.022361
H	2.507449	1.951614	-0.054027
O	-3.052407	-1.928343	0.210564
H	-3.254809	-1.026425	0.678240
H	3.150592	0.560902	0.697330
H	-2.797676	-2.563100	0.897231
O	1.338478	2.792969	-0.056703
H	1.358668	3.345869	-0.847345
O	2.839688	-0.449966	1.647266
H	1.989888	-0.807771	1.342256
O	-3.472251	0.309157	1.288623
H	-2.706344	0.840768	1.038035
H	-1.428135	-1.292686	-2.111177

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	1.407677
B1	F4	1.415501
B1	O5	1.465530
B1	F2	1.387906
O5	H23	0.965427
H6	O13	1.082601
H7	O11	0.970032
H8	O19	0.965676
H9	O17	0.969659
H10	O21	0.964824
O11	H12	1.050692
O11	H15	1.057742
O13	H14	1.035926
O13	H16	0.969183
O17	H18	0.964998
O19	H20	0.971193
O21	H22	0.965411

Solvation input


CPCM Dielectric	-0.14674858Eh
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	-782.16603577	Eh
Nuclear Repulsion	675.33276615	Eh
Electronic Energy	-1457.49880192	Eh
One Electron Energy	-2415.24209848	Eh
Two Electron Energy	957.74329657	Eh
Potential Energy	-1559.38607757	Eh
Kinetic Energy	777.22004180	Eh
Virial Ratio	2.00636370

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89831	0.43611	-1.46220
y	4.78227	-3.27742	1.50484
z	5.53459	-5.16746	0.36713
μ [Debye]			5.41431

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16603577	Eh
Dispersion correction	-0.008003	Eh
Final Single Point Energy	-782.10196546	Eh
CPCM Dielectric	-0.14674858	Eh
Nuclear Repulsion	675.33276615	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF5_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498286
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 )

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