/6H2O/6Agua-BF3/water CONF104

Title:	/6H2O/6Agua-BF3/water CONF104_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498115
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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]

22
/6H2O/6Agua-BF3/water CONF104_orca
B	-0.141213	0.710508	0.555661
F	-0.579338	0.059251	1.696524
F	-0.375875	2.080656	0.647970
F	1.222369	0.479764	0.360165
O	-0.925668	0.191964	-0.614007
H	-1.076735	-0.842796	-0.655982
H	-0.586084	0.521804	-1.532986
H	0.325414	3.414017	-1.082850
H	-0.682771	-3.714752	1.834014
H	2.007556	-1.295221	1.553816
O	-0.066787	1.052227	-2.824889
H	0.170372	1.987821	-2.612711
O	-1.327726	-2.259766	-0.757015
H	-0.834720	-2.750587	-0.043901
H	0.774553	0.609299	-2.984767
H	-2.261205	-2.405006	-0.566318
O	-0.040228	-3.592387	1.127812
H	0.652120	-3.015285	1.518184
O	0.504798	3.562422	-2.018395
H	-0.225165	4.117006	-2.313608
O	1.878501	-1.969830	2.227550
H	1.373620	-1.515725	2.909607

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384795
B1	O5	1.500793
B1	F3	1.393159
B1	F4	1.396717
O5	H7	1.033748
O5	H6	1.046571
H8	O19	0.964078
H9	O17	0.962578
H10	O21	0.962117
O11	H15	0.964157
O11	H12	0.988231
O13	H16	0.963765
O13	H14	0.996239
O17	H18	0.982234
O19	H20	0.963099
O21	H22	0.962454

Solvation input


CPCM Dielectric	-0.06463441Eh
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	-781.72626906	Eh
Nuclear Repulsion	659.69357288	Eh
Electronic Energy	-1441.41984194	Eh
One Electron Energy	-2398.69237234	Eh
Two Electron Energy	957.27253040	Eh
Potential Energy	-1558.65932571	Eh
Kinetic Energy	776.93305665	Eh
Virial Ratio	2.00616940

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63865	-0.46194	-1.10059
y	-7.78605	7.72379	-0.06226
z	-7.03921	6.58311	-0.45609
μ [Debye]			3.03230

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72626906	Eh
Dispersion correction	-0.00773445	Eh
Final Single Point Energy	-781.66336832	Eh
CPCM Dielectric	-0.06463441	Eh
Nuclear Repulsion	659.69357288	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF104_orca
B	-0.141218	0.709000	0.555890
F	-0.582511	0.058530	1.696125
F	-0.375253	2.079753	0.648616
F	1.222620	0.477171	0.362730
O	-0.924352	0.191214	-0.614283
H	-1.076193	-0.843631	-0.656395
H	-0.584090	0.520805	-1.532955
H	0.328788	3.416756	-1.083178
H	-0.682501	-3.712238	1.834738
H	1.993613	-1.284426	1.552058
O	-0.065749	1.051289	-2.825029
H	0.169323	1.987475	-2.612828
O	-1.328783	-2.259722	-0.757170
H	-0.835963	-2.751089	-0.044085
H	0.776827	0.611205	-2.985805
H	-2.262424	-2.403433	-0.565744
O	-0.040261	-3.591073	1.128080
H	0.653576	-3.015794	1.518523
O	0.504369	3.561949	-2.019815
H	-0.226905	4.115492	-2.313604
O	1.882827	-1.967660	2.222555
H	1.380043	-1.526186	2.915463

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384914
B1	O5	1.500235
B1	F3	1.393677
B1	F4	1.396821
O5	H7	1.033618
O5	H6	1.046773
H8	O19	0.963949
H9	O17	0.962558
H10	O21	0.963664
O11	H15	0.964084
O11	H12	0.988298
O13	H16	0.963837
O13	H14	0.996395
O17	H18	0.982243
O19	H20	0.963059
O21	H22	0.963230

Solvation input


CPCM Dielectric	-0.06471177Eh
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	-781.72635364	Eh
Nuclear Repulsion	659.71898742	Eh
Electronic Energy	-1441.44534106	Eh
One Electron Energy	-2398.74221303	Eh
Two Electron Energy	957.29687197	Eh
Potential Energy	-1558.65361279	Eh
Kinetic Energy	776.92725915	Eh
Virial Ratio	2.00617702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.64072	-0.46987	-1.11059
y	-7.77378	7.71426	-0.05951
z	-7.03649	6.58899	-0.44750
μ [Debye]			3.04720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72635364	Eh
Dispersion correction	-0.00773559	Eh
Final Single Point Energy	-781.66339624	Eh
CPCM Dielectric	-0.06471177	Eh
Nuclear Repulsion	659.71898742	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF104_orca
B	-0.141927	0.706585	0.556058
F	-0.584610	0.055875	1.695650
F	-0.375083	2.077848	0.649958
F	1.222466	0.474756	0.364442
O	-0.923157	0.189998	-0.614833
H	-1.075649	-0.845068	-0.657561
H	-0.583003	0.520309	-1.533244
H	0.328950	3.418080	-1.083996
H	-0.681277	-3.708682	1.836285
H	1.990980	-1.280992	1.553119
O	-0.064661	1.052084	-2.824907
H	0.171893	1.987719	-2.611511
O	-1.330627	-2.259900	-0.757217
H	-0.837870	-2.751270	-0.043994
H	0.777610	0.612005	-2.987257
H	-2.264374	-2.401996	-0.564890
O	-0.040543	-3.589464	1.127906
H	0.653897	-3.013077	1.515406
O	0.503940	3.562953	-2.020710
H	-0.228832	4.114598	-2.314395
O	1.883370	-1.967845	2.221125
H	1.384291	-1.529117	2.918472

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384941
B1	O5	1.499389
B1	F3	1.394109
B1	F4	1.397151
O5	H7	1.033581
O5	H6	1.047111
H8	O19	0.963869
H9	O17	0.962577
H10	O21	0.964147
O11	H15	0.964079
O11	H12	0.988387
O13	H16	0.963880
O13	H14	0.996464
O17	H18	0.982153
O19	H20	0.963077
O21	H22	0.963252

Solvation input


CPCM Dielectric	-0.06474622Eh
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	-781.72636260	Eh
Nuclear Repulsion	659.75251927	Eh
Electronic Energy	-1441.47888188	Eh
One Electron Energy	-2398.81204882	Eh
Two Electron Energy	957.33316694	Eh
Potential Energy	-1558.65383709	Eh
Kinetic Energy	776.92747448	Eh
Virial Ratio	2.00617675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63409	-0.47483	-1.10892
y	-7.75295	7.69756	-0.05539
z	-7.03898	6.59328	-0.44571
μ [Debye]			3.04107

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7263626	Eh
Dispersion correction	-0.00773645	Eh
Final Single Point Energy	-781.66339173	Eh
CPCM Dielectric	-0.06474622	Eh
Nuclear Repulsion	659.75251927	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF104_orca
B	-0.142342	0.704029	0.556121
F	-0.586309	0.053859	1.695529
F	-0.374074	2.075867	0.650200
F	1.222447	0.471316	0.365738
O	-0.922233	0.188771	-0.615059
H	-1.076982	-0.846410	-0.657504
H	-0.581804	0.518949	-1.533426
H	0.329547	3.419337	-1.084760
H	-0.680950	-3.706164	1.835539
H	1.986965	-1.278093	1.553302
O	-0.063240	1.051284	-2.824839
H	0.169239	1.988376	-2.612647
O	-1.332727	-2.259495	-0.757404
H	-0.839093	-2.750332	-0.044315
H	0.781298	0.615018	-2.985808
H	-2.266343	-2.401439	-0.564169
O	-0.040162	-3.586005	1.127335
H	0.655007	-3.011601	1.516442
O	0.503099	3.562443	-2.022006
H	-0.228967	4.115557	-2.314767
O	1.886423	-1.967149	2.220419
H	1.386977	-1.532717	2.919999

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384947
B1	O5	1.498460
B1	F3	1.394450
B1	F4	1.397516
O5	H7	1.033590
O5	H6	1.047544
H8	O19	0.963862
H9	O17	0.962601
H10	O21	0.964340
O11	H15	0.964097
O11	H12	0.988541
O13	H16	0.963912
O13	H14	0.996540
O17	H18	0.982143
O19	H20	0.963102
O21	H22	0.963115

Solvation input


CPCM Dielectric	-0.06476866Eh
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	-781.72639057	Eh
Nuclear Repulsion	659.82759002	Eh
Electronic Energy	-1441.55398058	Eh
One Electron Energy	-2398.96650200	Eh
Two Electron Energy	957.41252142	Eh
Potential Energy	-1558.65390852	Eh
Kinetic Energy	776.92751796	Eh
Virial Ratio	2.00617673

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63584	-0.48096	-1.11679
y	-7.73091	7.67866	-0.05225
z	-7.03824	6.59569	-0.44254
μ [Debye]			3.05629

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72639057	Eh
Dispersion correction	-0.00773787	Eh
Final Single Point Energy	-781.66339362	Eh
CPCM Dielectric	-0.06476866	Eh
Nuclear Repulsion	659.82759002	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF104_orca
B	-0.142342	0.704029	0.556121
F	-0.586309	0.053859	1.695529
F	-0.374074	2.075867	0.650200
F	1.222447	0.471316	0.365738
O	-0.922233	0.188771	-0.615059
H	-1.076982	-0.846410	-0.657504
H	-0.581804	0.518949	-1.533426
H	0.329547	3.419337	-1.084760
H	-0.680950	-3.706164	1.835539
H	1.986965	-1.278093	1.553302
O	-0.063240	1.051284	-2.824839
H	0.169239	1.988376	-2.612647
O	-1.332727	-2.259495	-0.757404
H	-0.839093	-2.750332	-0.044315
H	0.781298	0.615018	-2.985808
H	-2.266343	-2.401439	-0.564169
O	-0.040162	-3.586005	1.127335
H	0.655007	-3.011601	1.516442
O	0.503099	3.562443	-2.022006
H	-0.228967	4.115557	-2.314767
O	1.886423	-1.967149	2.220419
H	1.386977	-1.532717	2.919999

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384947
B1	O5	1.498460
B1	F3	1.394450
B1	F4	1.397516
O5	H7	1.033590
O5	H6	1.047544
H8	O19	0.963862
H9	O17	0.962601
H10	O21	0.964340
O11	H15	0.964097
O11	H12	0.988541
O13	H16	0.963912
O13	H14	0.996540
O17	H18	0.982143
O19	H20	0.963102
O21	H22	0.963115

Solvation input


CPCM Dielectric	-0.06477475Eh
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	-781.72642519	Eh
Nuclear Repulsion	659.82759002	Eh
Electronic Energy	-1441.55401521	Eh
One Electron Energy	-2398.96677685	Eh
Two Electron Energy	957.41276165	Eh
Potential Energy	-1558.65396154	Eh
Kinetic Energy	776.92753635	Eh
Virial Ratio	2.00617675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63584	-0.48137	-1.11720
y	-7.73091	7.67809	-0.05282
z	-7.03824	6.59521	-0.44303
μ [Debye]			3.05778

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72642519	Eh
Dispersion correction	-0.00773787	Eh
Final Single Point Energy	-781.66342824	Eh
CPCM Dielectric	-0.06477475	Eh
Nuclear Repulsion	659.82759002	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