/6H2O/6Agua-BF3/acidity/water CONF25

Title:	/6H2O/6Agua-BF3/acidity/water CONF25_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498491
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/water CONF25_orca
B	-1.231495	-0.371475	-0.112721
F	-2.116376	0.384874	-0.923749
F	-1.912545	-1.543769	0.278113
F	-0.119973	-0.736137	-0.887277
O	-0.768647	0.393372	1.028334
H	-1.486119	0.634989	1.625178
H	2.221586	-0.355127	1.326049
H	2.221030	1.261411	-0.199133
H	1.080243	-2.377101	1.719341
O	-0.253749	2.284690	-2.387824
H	0.342570	1.580455	-2.676578
O	0.974518	2.530292	0.121253
H	0.377870	1.911097	0.572306
H	-1.014147	1.803557	-2.028312
H	0.595041	2.581881	-0.778123
O	2.774949	0.459557	-0.328775
H	2.208003	-0.113785	-0.856803
O	1.700524	-0.656600	2.094233
H	0.825505	-0.272752	1.919256
O	0.636921	-3.219979	1.507793
H	-0.228540	-2.949646	1.174508

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	O5	1.449561
B1	F3	1.410976
B1	F4	1.402996
B1	F2	1.418748
O5	H6	0.964037
H7	O18	0.975960
H8	O16	0.983160
H9	O20	0.975567
O10	H14	0.968991
O10	H11	0.966914
O12	H13	0.971000
O12	H15	0.977518
O16	H17	0.963827
O18	H19	0.971398
O20	H21	0.966013

Solvation input


CPCM Dielectric	-0.11642400Eh
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	-781.26956495	Eh
Nuclear Repulsion	660.86789501	Eh
Electronic Energy	-1442.13745996	Eh
One Electron Energy	-2414.55174919	Eh
Two Electron Energy	972.41428923	Eh
Potential Energy	-1557.75535840	Eh
Kinetic Energy	776.48579345	Eh
Virial Ratio	2.00616080

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.70492	-13.06190	-1.35698
y	5.83866	-4.35998	1.47868
z	3.06380	-4.05173	-0.98794
μ [Debye]			5.68585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26956495	Eh
Dispersion correction	-0.00817965	Eh
Final Single Point Energy	-781.20630487	Eh
CPCM Dielectric	-0.116424	Eh
Nuclear Repulsion	660.86789501	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF25_orca
B	-1.230518	-0.371706	-0.112292
F	-2.106163	0.392192	-0.925820
F	-1.915986	-1.543142	0.272701
F	-0.120891	-0.737167	-0.888240
O	-0.765922	0.387512	1.029785
H	-1.481402	0.632935	1.625182
H	2.213301	-0.356149	1.316480
H	2.220644	1.252644	-0.181856
H	1.076061	-2.367064	1.710660
O	-0.255302	2.282039	-2.390379
H	0.338058	1.581568	-2.683082
O	0.976179	2.522995	0.121995
H	0.373830	1.912922	0.578906
H	-1.010322	1.800109	-2.029158
H	0.588409	2.577313	-0.772506
O	2.777850	0.459381	-0.333067
H	2.209381	-0.108952	-0.862525
O	1.703636	-0.653932	2.091771
H	0.826469	-0.271325	1.925246
O	0.637439	-3.213160	1.509441
H	-0.227576	-2.949229	1.183879

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	1.418493
B1	F3	1.410797
B1	F4	1.402473
B1	O5	1.447965
O5	H6	0.962622
H7	O18	0.974428
H8	O16	0.981127
H9	O20	0.974041
O10	H14	0.965812
O10	H11	0.963541
O12	H13	0.971484
O12	H15	0.976447
O16	H17	0.962541
O18	H19	0.971360
O20	H21	0.961198

Solvation input


CPCM Dielectric	-0.11640702Eh
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	-781.26969293	Eh
Nuclear Repulsion	661.33592522	Eh
Electronic Energy	-1442.60561814	Eh
One Electron Energy	-2415.45415440	Eh
Two Electron Energy	972.84853626	Eh
Potential Energy	-1557.79146325	Eh
Kinetic Energy	776.52177032	Eh
Virial Ratio	2.00611435

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.67367	-13.06029	-1.38662
y	5.83116	-4.34920	1.48196
z	3.09294	-4.04850	-0.95555
μ [Debye]			5.70179

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26969293	Eh
Dispersion correction	-0.00818932	Eh
Final Single Point Energy	-781.2064071	Eh
CPCM Dielectric	-0.11640702	Eh
Nuclear Repulsion	661.33592522	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF25_orca
B	-1.231696	-0.371195	-0.112738
F	-2.102256	0.399640	-0.925736
F	-1.922372	-1.540823	0.267546
F	-0.123497	-0.738633	-0.889721
O	-0.766046	0.381248	1.031828
H	-1.480118	0.629516	1.626859
H	2.211379	-0.356578	1.313808
H	2.218221	1.252542	-0.185740
H	1.074659	-2.360937	1.711065
O	-0.256294	2.280899	-2.391364
H	0.336766	1.584142	-2.690007
O	0.974141	2.519745	0.128790
H	0.371688	1.907628	0.582812
H	-1.008056	1.795989	-2.030143
H	0.592429	2.568668	-0.768094
O	2.776223	0.459832	-0.328626
H	2.216712	-0.106467	-0.869197
O	1.704523	-0.652821	2.090756
H	0.827863	-0.267994	1.927117
O	0.640972	-3.207908	1.505440
H	-0.228062	-2.946722	1.192544

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	1.418812
B1	F3	1.410560
B1	F4	1.402433
B1	O5	1.446731
O5	H6	0.962080
H7	O18	0.973813
H8	O16	0.979884
H9	O20	0.973512
O10	H14	0.964761
O10	H11	0.962485
O12	H13	0.971480
O12	H15	0.975960
O16	H17	0.962270
O18	H19	0.971289
O20	H21	0.959866

Solvation input


CPCM Dielectric	-0.11669614Eh
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	-781.26972504	Eh
Nuclear Repulsion	661.56196139	Eh
Electronic Energy	-1442.83168643	Eh
One Electron Energy	-2415.91841206	Eh
Two Electron Energy	973.08672563	Eh
Potential Energy	-1557.81108800	Eh
Kinetic Energy	776.54136296	Eh
Virial Ratio	2.00608900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.68975	-13.06497	-1.37522
y	5.81455	-4.33706	1.47749
z	3.09978	-4.05849	-0.95871
μ [Debye]			5.67984

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26972504	Eh
Dispersion correction	-0.00819254	Eh
Final Single Point Energy	-781.20642967	Eh
CPCM Dielectric	-0.11669614	Eh
Nuclear Repulsion	661.56196139	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF25_orca
B	-1.235748	-0.369920	-0.113762
F	-2.100446	0.410853	-0.924968
F	-1.934818	-1.536428	0.260020
F	-0.129256	-0.740769	-0.891657
O	-0.767818	0.373101	1.034609
H	-1.480174	0.625119	1.629774
H	2.210133	-0.355052	1.309500
H	2.217916	1.249278	-0.179576
H	1.078064	-2.351702	1.706645
O	-0.255271	2.278633	-2.393991
H	0.338785	1.586033	-2.699509
O	0.971719	2.512930	0.135923
H	0.368935	1.899429	0.587833
H	-1.003400	1.789589	-2.031248
H	0.591982	2.561606	-0.761372
O	2.777829	0.459110	-0.327835
H	2.223766	-0.101982	-0.879402
O	1.706893	-0.649900	2.089448
H	0.829466	-0.265715	1.928435
O	0.646522	-3.200765	1.504654
H	-0.227894	-2.943697	1.203761

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	1.419635
B1	F3	1.410373
B1	F4	1.402489
B1	O5	1.445612
O5	H6	0.961866
H7	O18	0.973912
H8	O16	0.979719
H9	O20	0.973620
O10	H14	0.964595
O10	H11	0.962257
O12	H13	0.971573
O12	H15	0.975555
O16	H17	0.962308
O18	H19	0.971289
O20	H21	0.959804

Solvation input


CPCM Dielectric	-0.11695454Eh
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	-781.26970511	Eh
Nuclear Repulsion	661.58342853	Eh
Electronic Energy	-1442.85313364	Eh
One Electron Energy	-2415.97202828	Eh
Two Electron Energy	973.11889464	Eh
Potential Energy	-1557.81775728	Eh
Kinetic Energy	776.54805216	Eh
Virial Ratio	2.00608031

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.73073	-13.09518	-1.36445
y	5.78916	-4.31428	1.47488
z	3.11529	-4.06967	-0.95437
μ [Debye]			5.65391

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26970511	Eh
Dispersion correction	-0.00819279	Eh
Final Single Point Energy	-781.20644464	Eh
CPCM Dielectric	-0.11695454	Eh
Nuclear Repulsion	661.58342853	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/water CONF25_orca
B	-1.235748	-0.369920	-0.113762
F	-2.100446	0.410853	-0.924968
F	-1.934818	-1.536428	0.260020
F	-0.129256	-0.740769	-0.891657
O	-0.767818	0.373101	1.034609
H	-1.480174	0.625119	1.629774
H	2.210133	-0.355052	1.309500
H	2.217916	1.249278	-0.179576
H	1.078064	-2.351702	1.706645
O	-0.255271	2.278633	-2.393991
H	0.338785	1.586033	-2.699509
O	0.971719	2.512930	0.135923
H	0.368935	1.899429	0.587833
H	-1.003400	1.789589	-2.031248
H	0.591982	2.561606	-0.761372
O	2.777829	0.459110	-0.327835
H	2.223766	-0.101982	-0.879402
O	1.706893	-0.649900	2.089448
H	0.829466	-0.265715	1.928435
O	0.646522	-3.200765	1.504654
H	-0.227894	-2.943697	1.203761

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	1.419635
B1	F3	1.410373
B1	F4	1.402489
B1	O5	1.445612
O5	H6	0.961866
H7	O18	0.973912
H8	O16	0.979719
H9	O20	0.973620
O10	H14	0.964595
O10	H11	0.962257
O12	H13	0.971573
O12	H15	0.975555
O16	H17	0.962308
O18	H19	0.971289
O20	H21	0.959804

Solvation input


CPCM Dielectric	-0.11695503Eh
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	-781.26972798	Eh
Nuclear Repulsion	661.58342853	Eh
Electronic Energy	-1442.85315651	Eh
One Electron Energy	-2415.97339709	Eh
Two Electron Energy	973.12024057	Eh
Potential Energy	-1557.81915119	Eh
Kinetic Energy	776.54942321	Eh
Virial Ratio	2.00607856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	11.73073	-13.09524	-1.36451
y	5.78916	-4.31438	1.47478
z	3.11529	-4.06965	-0.95436
μ [Debye]			5.65381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.26972798	Eh
Dispersion correction	-0.00819279	Eh
Final Single Point Energy	-781.20646751	Eh
CPCM Dielectric	-0.11695503	Eh
Nuclear Repulsion	661.58342853	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