/6H2O/6Agua-BF3/basicity/water CONF101

Title:	/6H2O/6Agua-BF3/basicity/water CONF101_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498167
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 CONF101_orca
B	-0.510806	-0.064528	0.458383
F	-0.320628	-1.386537	0.087527
F	0.005371	0.154961	1.732899
F	0.175734	0.792161	-0.453180
O	-1.947060	0.220161	0.405742
H	-2.706173	-0.362996	-0.559494
H	1.883137	0.817929	-0.566739
H	2.576134	-0.247337	2.178491
H	4.578440	3.077235	0.008104
H	-5.538488	-2.548548	-0.248307
O	2.864294	0.743898	-0.545750
H	3.284805	1.698377	-0.587219
O	-3.345576	-0.841576	-1.290105
H	-3.870879	-1.605135	-0.814126
H	3.107907	0.292366	0.357496
H	-2.774097	-1.254138	-1.955201
O	3.898761	3.017258	-0.674511
H	4.373961	3.097695	-1.510487
O	3.387899	-0.337048	1.662717
H	3.488105	-1.288426	1.521332
O	-4.592921	-2.662354	-0.095532
H	-4.476078	-2.501810	0.851178
H	-2.159504	1.159712	0.468825

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	1.392482
B1	O5	1.465143
B1	F2	1.386149
B1	F4	1.426955
O5	H23	0.965333
H6	O13	1.082436
H7	O11	0.984170
H8	O19	0.965936
H9	O17	0.965155
H10	O21	0.964567
O11	H15	1.038789
O11	H12	1.043829
O13	H16	0.969097
O13	H14	1.041884
O17	H18	0.964956
O19	H20	0.967032
O21	H22	0.967309

Solvation input


CPCM Dielectric	-0.14649405Eh
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	-782.16025347	Eh
Nuclear Repulsion	634.68998182	Eh
Electronic Energy	-1416.85023529	Eh
One Electron Energy	-2336.13575631	Eh
Two Electron Energy	919.28552102	Eh
Potential Energy	-1559.39782387	Eh
Kinetic Energy	777.23757039	Eh
Virial Ratio	2.00633356

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.28346	-2.06625	0.21721
y	1.09185	-0.68770	0.40415
z	-3.48632	2.55362	-0.93270
μ [Debye]			2.64205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16025347	Eh
Dispersion correction	-0.00711351	Eh
Final Single Point Energy	-782.09960074	Eh
CPCM Dielectric	-0.14649405	Eh
Nuclear Repulsion	634.68998182	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF101_orca
B	-0.508813	-0.069024	0.461969
F	-0.317343	-1.392168	0.091909
F	0.003484	0.151688	1.739260
F	0.181045	0.786346	-0.448913
O	-1.945419	0.216773	0.406889
H	-2.709253	-0.356642	-0.560020
H	1.882961	0.816157	-0.570756
H	2.569681	-0.251530	2.177149
H	4.581942	3.079960	0.002347
H	-5.541769	-2.541283	-0.250187
O	2.864318	0.744822	-0.544785
H	3.281713	1.699063	-0.595484
O	-3.344787	-0.841400	-1.288226
H	-3.860689	-1.609613	-0.813297
H	3.105359	0.304749	0.363957
H	-2.772258	-1.246023	-1.957470
O	3.898726	3.018191	-0.676727
H	4.373133	3.092687	-1.513737
O	3.383313	-0.335368	1.664057
H	3.487121	-1.284426	1.521319
O	-4.596249	-2.660806	-0.098885
H	-4.477968	-2.507118	0.847001
H	-2.155952	1.156292	0.474857

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	1.393784
B1	O5	1.465793
B1	F2	1.387197
B1	F4	1.427329
O5	H23	0.965215
H6	O13	1.081285
H7	O11	0.984289
H8	O19	0.965551
H9	O17	0.965267
H10	O21	0.964980
O11	H15	1.038064
O11	H12	1.042768
O13	H16	0.969225
O13	H14	1.040127
O17	H18	0.964986
O19	H20	0.965330
O21	H22	0.965562

Solvation input


CPCM Dielectric	-0.14638926Eh
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	-782.16031348	Eh
Nuclear Repulsion	634.68290711	Eh
Electronic Energy	-1416.84322059	Eh
One Electron Energy	-2336.10709623	Eh
Two Electron Energy	919.26387565	Eh
Potential Energy	-1559.40717104	Eh
Kinetic Energy	777.24685756	Eh
Virial Ratio	2.00632162

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.26975	-2.05374	0.21601
y	1.13907	-0.71459	0.42448
z	-3.53491	2.57340	-0.96151
μ [Debye]			2.72737

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16031348	Eh
Dispersion correction	-0.0071144	Eh
Final Single Point Energy	-782.09970591	Eh
CPCM Dielectric	-0.14638926	Eh
Nuclear Repulsion	634.68290711	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF101_orca
B	-0.504773	-0.074481	0.468828
F	-0.311606	-1.399050	0.100833
F	0.004136	0.149079	1.748500
F	0.187154	0.778829	-0.442983
O	-1.941606	0.211546	0.411295
H	-2.703792	-0.359838	-0.557655
H	1.881139	0.822942	-0.573380
H	2.562324	-0.250851	2.175903
H	4.584913	3.087753	-0.007471
H	-5.544353	-2.539619	-0.255093
O	2.862256	0.746514	-0.546074
H	3.285475	1.696847	-0.593429
O	-3.341885	-0.836159	-1.286901
H	-3.866393	-1.598182	-0.815609
H	3.098307	0.301788	0.360744
H	-2.773656	-1.242705	-1.958672
O	3.897568	3.019941	-0.681989
H	4.370789	3.086244	-1.520566
O	3.377153	-0.330350	1.664419
H	3.486246	-1.278218	1.526586
O	-4.597915	-2.657896	-0.107064
H	-4.478330	-2.513844	0.838888
H	-2.150913	1.151058	0.483380

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	1.395180
B1	O5	1.466155
B1	F2	1.388242
B1	F4	1.427691
O5	H23	0.965240
H6	O13	1.079743
H7	O11	0.984468
H8	O19	0.965340
H9	O17	0.965410
H10	O21	0.965219
O11	H15	1.037218
O11	H12	1.041388
O13	H16	0.969247
O13	H14	1.038221
O17	H18	0.965166
O19	H20	0.964030
O21	H22	0.964301

Solvation input


CPCM Dielectric	-0.14630716Eh
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	-782.16034661	Eh
Nuclear Repulsion	634.76217376	Eh
Electronic Energy	-1416.92252037	Eh
One Electron Energy	-2336.25557700	Eh
Two Electron Energy	919.33305663	Eh
Potential Energy	-1559.41157193	Eh
Kinetic Energy	777.25122532	Eh
Virial Ratio	2.00631600

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.23368	-2.03402	0.19966
y	1.17888	-0.75507	0.42381
z	-3.60161	2.61753	-0.98408
μ [Debye]			2.77033

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16034661	Eh
Dispersion correction	-0.00711672	Eh
Final Single Point Energy	-782.09973793	Eh
CPCM Dielectric	-0.14630716	Eh
Nuclear Repulsion	634.76217376	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF101_orca
B	-0.501365	-0.080247	0.476426
F	-0.307990	-1.405204	0.109295
F	0.006538	0.144086	1.756898
F	0.191707	0.771952	-0.435669
O	-1.937762	0.206573	0.417299
H	-2.699967	-0.361567	-0.554785
H	1.879567	0.822257	-0.573934
H	2.554433	-0.249556	2.176653
H	4.586964	3.090525	-0.017495
H	-5.547756	-2.534004	-0.262134
O	2.861200	0.747962	-0.546113
H	3.282689	1.698022	-0.597338
O	-3.339548	-0.832269	-1.285707
H	-3.864072	-1.596275	-0.819267
H	3.097074	0.306789	0.362261
H	-2.773550	-1.233776	-1.962355
O	3.898154	3.022204	-0.690448
H	4.371788	3.083915	-1.529256
O	3.371167	-0.326065	1.667501
H	3.482477	-1.273861	1.528489
O	-4.602035	-2.657405	-0.114499
H	-4.481754	-2.518743	0.832456
H	-2.145800	1.146056	0.494555

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	1.395672
B1	O5	1.465946
B1	F2	1.388413
B1	F4	1.427764
O5	H23	0.965338
H6	O13	1.079292
H7	O11	0.984834
H8	O19	0.965476
H9	O17	0.965398
H10	O21	0.965097
O11	H15	1.037021
O11	H12	1.040620
O13	H16	0.969234
O13	H14	1.037495
O17	H18	0.965265
O19	H20	0.964381
O21	H22	0.964582

Solvation input


CPCM Dielectric	-0.14624115Eh
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	-782.16040583	Eh
Nuclear Repulsion	634.75570941	Eh
Electronic Energy	-1416.91611524	Eh
One Electron Energy	-2336.23335253	Eh
Two Electron Energy	919.31723730	Eh
Potential Energy	-1559.40775105	Eh
Kinetic Energy	777.24734522	Eh
Virial Ratio	2.00632110

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20438	-2.01774	0.18664
y	1.22878	-0.79438	0.43440
z	-3.67504	2.66150	-1.01354
μ [Debye]			2.84272

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16040583	Eh
Dispersion correction	-0.00711737	Eh
Final Single Point Energy	-782.09975413	Eh
CPCM Dielectric	-0.14624115	Eh
Nuclear Repulsion	634.75570941	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF101_orca
B	-0.501365	-0.080247	0.476426
F	-0.307990	-1.405204	0.109295
F	0.006538	0.144086	1.756898
F	0.191707	0.771952	-0.435669
O	-1.937762	0.206573	0.417299
H	-2.699967	-0.361567	-0.554785
H	1.879567	0.822257	-0.573934
H	2.554433	-0.249556	2.176653
H	4.586964	3.090525	-0.017495
H	-5.547756	-2.534004	-0.262134
O	2.861200	0.747962	-0.546113
H	3.282689	1.698022	-0.597338
O	-3.339548	-0.832269	-1.285707
H	-3.864072	-1.596275	-0.819267
H	3.097074	0.306789	0.362261
H	-2.773550	-1.233776	-1.962355
O	3.898154	3.022204	-0.690448
H	4.371788	3.083915	-1.529256
O	3.371167	-0.326065	1.667501
H	3.482477	-1.273861	1.528489
O	-4.602035	-2.657405	-0.114499
H	-4.481754	-2.518743	0.832456
H	-2.145800	1.146056	0.494555

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	1.395672
B1	O5	1.465946
B1	F2	1.388413
B1	F4	1.427764
O5	H23	0.965338
H6	O13	1.079292
H7	O11	0.984834
H8	O19	0.965476
H9	O17	0.965398
H10	O21	0.965097
O11	H15	1.037021
O11	H12	1.040620
O13	H16	0.969234
O13	H14	1.037495
O17	H18	0.965265
O19	H20	0.964381
O21	H22	0.964582

Solvation input


CPCM Dielectric	-0.14624107Eh
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	-782.16041010	Eh
Nuclear Repulsion	634.75570941	Eh
Electronic Energy	-1416.91611951	Eh
One Electron Energy	-2336.23347981	Eh
Two Electron Energy	919.31736030	Eh
Potential Energy	-1559.40797294	Eh
Kinetic Energy	777.24756284	Eh
Virial Ratio	2.00632083

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.20438	-2.01805	0.18633
y	1.22878	-0.79446	0.43432
z	-3.67504	2.66134	-1.01370
μ [Debye]			2.84289

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1604101	Eh
Dispersion correction	-0.00711737	Eh
Final Single Point Energy	-782.09975841	Eh
CPCM Dielectric	-0.14624107	Eh
Nuclear Repulsion	634.75570941	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