/6H2O/6Agua-BF3/gas CONF1

Title:	/6H2O/6Agua-BF3/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498582
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.545140	0.234338	0.208629
F	2.864955	-0.056142	0.323131
F	0.844372	-0.097597	1.372417
F	1.322111	1.579777	-0.120195
O	0.969826	-0.591513	-0.954175
H	0.704910	-1.527390	-0.676520
H	0.152119	-0.205442	-1.429660
H	-1.331798	3.452781	-0.448739
H	-3.322224	-1.758089	0.110333
H	-1.073292	0.424570	1.958944
O	-1.234475	0.198750	-1.981612
H	-1.847097	-0.377275	-1.492122
O	-0.039895	-2.816467	-0.126714
H	-0.954795	-2.492974	-0.004641
H	-1.411734	1.096206	-1.660567
H	0.298783	-2.997143	0.757395
O	-2.432609	-1.409572	0.021282
H	-2.333661	-0.690320	0.700362
O	-1.216629	2.508402	-0.324985
H	-0.261657	2.354824	-0.219964
O	-1.980541	0.595449	1.679993
H	-1.908581	1.382259	1.116722

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	F3	1.398449
B1	F2	1.356245
B1	F4	1.402880
B1	O5	1.537898
O5	H6	1.011503
O5	H7	1.021656
H8	O19	0.959391
H9	O17	0.959588
H10	O21	0.964424
O11	H12	0.972991
O11	H15	0.969494
O13	H14	0.978055
O13	H16	0.963844
O17	H18	0.994115
O19	H20	0.972927
O21	H22	0.970321

Total SCF energy

	Value	Units
Total Energy	-781.69880713	Eh
Nuclear Repulsion	697.86131307	Eh
Electronic Energy	-1479.56012020	Eh
One Electron Energy	-2474.04330622	Eh
Two Electron Energy	994.48318602	Eh
Potential Energy	-1558.65524327	Eh
Kinetic Energy	776.95643614	Eh
Virial Ratio	2.00610378

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.56060	16.28885	-2.27175
y	-2.95546	3.23529	0.27983
z	-3.02460	3.30092	0.27632
μ [Debye]			5.86022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69880713	Eh
Dispersion correction	-0.00912078	Eh
Final Single Point Energy	-781.62397969	Eh
Nuclear Repulsion	697.86131307	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.548570	0.234880	0.206849
F	2.867905	-0.057989	0.323710
F	0.845876	-0.092951	1.370892
F	1.327111	1.580151	-0.123700
O	0.969935	-0.591429	-0.952784
H	0.704124	-1.527042	-0.673059
H	0.152325	-0.205429	-1.429691
H	-1.334453	3.452419	-0.447086
H	-3.321132	-1.759975	0.109611
H	-1.073647	0.424775	1.956474
O	-1.235719	0.197853	-1.981453
H	-1.848245	-0.377356	-1.491136
O	-0.041157	-2.815713	-0.125466
H	-0.955291	-2.490100	-0.005719
H	-1.410568	1.095482	-1.657972
H	0.293988	-2.998381	0.756426
O	-2.432215	-1.410443	0.022198
H	-2.334114	-0.689943	0.700357
O	-1.216783	2.508593	-0.323980
H	-0.261932	2.356761	-0.217186
O	-1.981251	0.593395	1.677831
H	-1.910098	1.379874	1.114193

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	F3	1.398659
B1	F2	1.356493
B1	F4	1.402876
B1	O5	1.536995
O5	H6	1.012064
O5	H7	1.022214
H8	O19	0.959067
H9	O17	0.959160
H10	O21	0.964272
O11	H12	0.972864
O11	H15	0.970026
O13	H14	0.977755
O13	H16	0.960949
O17	H18	0.994306
O19	H20	0.972727
O21	H22	0.970206

Total SCF energy

	Value	Units
Total Energy	-781.69882116	Eh
Nuclear Repulsion	697.81227844	Eh
Electronic Energy	-1479.51109960	Eh
One Electron Energy	-2473.94255779	Eh
Two Electron Energy	994.43145819	Eh
Potential Energy	-1558.66137476	Eh
Kinetic Energy	776.96255359	Eh
Virial Ratio	2.00609588

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.58853	16.30901	-2.27952
y	-2.96063	3.24442	0.28379
z	-3.01302	3.29085	0.27783
μ [Debye]			5.88136

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69882116	Eh
Dispersion correction	-0.00912113	Eh
Final Single Point Energy	-781.62401064	Eh
Nuclear Repulsion	697.81227844	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.552982	0.236225	0.204099
F	2.871164	-0.062025	0.324023
F	0.847420	-0.084825	1.369142
F	1.336740	1.581439	-0.129985
O	0.970795	-0.591142	-0.950794
H	0.703557	-1.526443	-0.668494
H	0.153851	-0.205594	-1.429983
H	-1.341509	3.450702	-0.444615
H	-3.319330	-1.764303	0.109150
H	-1.073855	0.423446	1.951232
O	-1.235732	0.198216	-1.980462
H	-1.847714	-0.377987	-1.490672
O	-0.045399	-2.811315	-0.123356
H	-0.959485	-2.485012	-0.005557
H	-1.409584	1.094971	-1.652778
H	0.286132	-3.001748	0.756333
O	-2.432365	-1.410738	0.021642
H	-2.332499	-0.692561	0.702951
O	-1.216418	2.508252	-0.319620
H	-0.260665	2.362356	-0.216951
O	-1.982285	0.589161	1.673381
H	-1.912570	1.376359	1.110617

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	F3	1.399363
B1	F2	1.356812
B1	F4	1.402845
B1	O5	1.535336
O5	H6	1.012866
O5	H7	1.022579
H8	O19	0.958897
H9	O17	0.958839
H10	O21	0.964317
O11	H12	0.972844
O11	H15	0.970449
O13	H14	0.977703
O13	H16	0.959182
O17	H18	0.994954
O19	H20	0.972260
O21	H22	0.970177

Total SCF energy

	Value	Units
Total Energy	-781.69885802	Eh
Nuclear Repulsion	697.84514346	Eh
Electronic Energy	-1479.54400149	Eh
One Electron Energy	-2474.01957185	Eh
Two Electron Energy	994.47557037	Eh
Potential Energy	-1558.66341618	Eh
Kinetic Energy	776.96455815	Eh
Virial Ratio	2.00609333

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.62967	16.33554	-2.29413
y	-2.97810	3.25954	0.28144
z	-2.99366	3.27276	0.27910
μ [Debye]			5.91760

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69885802	Eh
Dispersion correction	-0.00912346	Eh
Final Single Point Energy	-781.62402637	Eh
Nuclear Repulsion	697.84514346	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.553699	0.236737	0.203315
F	2.871577	-0.062896	0.323807
F	0.847673	-0.082817	1.368819
F	1.339178	1.581892	-0.131873
O	0.971119	-0.591114	-0.950470
H	0.703245	-1.526206	-0.667386
H	0.154280	-0.205496	-1.429398
H	-1.343598	3.450608	-0.443840
H	-3.319136	-1.766566	0.108411
H	-1.071923	0.421166	1.948859
O	-1.235470	0.197761	-1.979841
H	-1.847165	-0.378452	-1.489581
O	-0.046589	-2.809684	-0.122674
H	-0.960713	-2.482814	-0.004891
H	-1.409229	1.094381	-1.652023
H	0.284670	-3.002736	0.757104
O	-2.432102	-1.412508	0.023111
H	-2.336311	-0.688677	0.699487
O	-1.216757	2.508264	-0.319684
H	-0.261088	2.364179	-0.214591
O	-1.980805	0.587438	1.672550
H	-1.911320	1.374992	1.110070

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	F3	1.399638
B1	F2	1.356872
B1	F4	1.402787
B1	O5	1.534913
O5	H6	1.013060
O5	H7	1.022399
H8	O19	0.958914
H9	O17	0.958886
H10	O21	0.964396
O11	H12	0.972907
O11	H15	0.970353
O13	H14	0.977926
O13	H16	0.959693
O17	H18	0.995285
O19	H20	0.972167
O21	H22	0.970285

Total SCF energy

	Value	Units
Total Energy	-781.69888958	Eh
Nuclear Repulsion	697.88358132	Eh
Electronic Energy	-1479.58247090	Eh
One Electron Energy	-2474.09915622	Eh
Two Electron Energy	994.51668532	Eh
Potential Energy	-1558.66276057	Eh
Kinetic Energy	776.96387099	Eh
Virial Ratio	2.00609426

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.64074	16.33990	-2.30084
y	-2.97979	3.26562	0.28583
z	-2.98905	3.26671	0.27766
μ [Debye]			5.93533

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69888958	Eh
Dispersion correction	-0.00912541	Eh
Final Single Point Energy	-781.62403127	Eh
Nuclear Repulsion	697.88358132	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.553117	0.237012	0.203406
F	2.870965	-0.062542	0.324142
F	0.847219	-0.082475	1.369149
F	1.339145	1.581979	-0.132311
O	0.971424	-0.591483	-0.950468
H	0.702684	-1.526150	-0.666765
H	0.154740	-0.205563	-1.428525
H	-1.344685	3.451187	-0.443678
H	-3.319945	-1.766707	0.109407
H	-1.070514	0.418415	1.946971
O	-1.234486	0.197899	-1.979772
H	-1.846804	-0.378547	-1.490530
O	-0.048097	-2.808559	-0.122716
H	-0.961918	-2.479970	-0.003741
H	-1.408700	1.094296	-1.652468
H	0.284128	-3.002894	0.757724
O	-2.433184	-1.412143	0.021568
H	-2.334118	-0.691552	0.701250
O	-1.217297	2.508760	-0.320092
H	-0.261528	2.365574	-0.214449
O	-1.979507	0.586518	1.671632
H	-1.909406	1.374401	1.109541

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	F3	1.399757
B1	F2	1.356847
B1	F4	1.402650
B1	O5	1.534991
O5	H6	1.013070
O5	H7	1.021981
H8	O19	0.958994
H9	O17	0.959050
H10	O21	0.964541
O11	H12	0.972924
O11	H15	0.970055
O13	H14	0.978363
O13	H16	0.960892
O17	H18	0.995506
O19	H20	0.972192
O21	H22	0.970371

Total SCF energy

	Value	Units
Total Energy	-781.69893101	Eh
Nuclear Repulsion	697.94071044	Eh
Electronic Energy	-1479.63964145	Eh
One Electron Energy	-2474.21293236	Eh
Two Electron Energy	994.57329091	Eh
Potential Energy	-1558.66079358	Eh
Kinetic Energy	776.96186256	Eh
Virial Ratio	2.00609691

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63571	16.33626	-2.29945
y	-2.98378	3.26764	0.28386
z	-2.98534	3.26774	0.28240
μ [Debye]			5.93268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69893101	Eh
Dispersion correction	-0.00912792	Eh
Final Single Point Energy	-781.62403398	Eh
Nuclear Repulsion	697.94071044	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF1_orca
B	1.553117	0.237012	0.203406
F	2.870965	-0.062542	0.324142
F	0.847219	-0.082475	1.369149
F	1.339145	1.581979	-0.132311
O	0.971424	-0.591483	-0.950468
H	0.702684	-1.526150	-0.666765
H	0.154740	-0.205563	-1.428525
H	-1.344685	3.451187	-0.443678
H	-3.319945	-1.766707	0.109407
H	-1.070514	0.418415	1.946971
O	-1.234486	0.197899	-1.979772
H	-1.846804	-0.378547	-1.490530
O	-0.048097	-2.808559	-0.122716
H	-0.961918	-2.479970	-0.003741
H	-1.408700	1.094296	-1.652468
H	0.284128	-3.002894	0.757724
O	-2.433184	-1.412143	0.021568
H	-2.334118	-0.691552	0.701250
O	-1.217297	2.508760	-0.320092
H	-0.261528	2.365574	-0.214449
O	-1.979507	0.586518	1.671632
H	-1.909406	1.374401	1.109541

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	F3	1.399757
B1	F2	1.356847
B1	F4	1.402650
B1	O5	1.534991
O5	H6	1.013070
O5	H7	1.021981
H8	O19	0.958994
H9	O17	0.959050
H10	O21	0.964541
O11	H12	0.972924
O11	H15	0.970055
O13	H14	0.978363
O13	H16	0.960892
O17	H18	0.995506
O19	H20	0.972192
O21	H22	0.970371

Total SCF energy

	Value	Units
Total Energy	-781.69891853	Eh
Nuclear Repulsion	697.94071044	Eh
Electronic Energy	-1479.63962897	Eh
One Electron Energy	-2474.21235087	Eh
Two Electron Energy	994.57272190	Eh
Potential Energy	-1558.66002466	Eh
Kinetic Energy	776.96110612	Eh
Virial Ratio	2.00609788

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-18.63571	16.33626	-2.29945
y	-2.98378	3.26763	0.28384
z	-2.98534	3.26762	0.28229
μ [Debye]			5.93265

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69891853	Eh
Dispersion correction	-0.00912792	Eh
Final Single Point Energy	-781.6240215	Eh
Nuclear Repulsion	697.94071044	Eh

Report data

This HTML file

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results