/6H2O/6Agua-BF3/basicity/gas CONF75

Title:	/6H2O/6Agua-BF3/basicity/gas CONF75_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498458
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 )
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/gas CONF75_orca
B	0.242470	-0.579668	0.320905
F	-0.953107	-1.051324	0.841889
F	0.461241	-1.020023	-0.960164
F	0.217351	0.845557	0.353961
O	1.371109	-1.054935	1.174099
H	-1.129936	1.610557	0.008882
H	2.395226	-1.403240	0.731288
H	4.063045	-0.742226	-2.813902
H	-3.129191	4.386540	1.318203
H	-3.532276	-0.537328	-1.362728
O	3.446604	-1.758828	0.240826
H	3.535340	-2.717607	0.205269
O	-2.051474	1.903800	-0.227281
H	-2.442932	2.515763	0.485862
H	3.526725	-1.391100	-0.693089
H	-2.630218	1.048541	-0.371898
O	-3.007007	3.458170	1.537018
H	-3.738709	3.201854	2.106068
O	3.420366	-0.733144	-2.101268
H	2.543295	-0.674139	-2.489423
O	-3.331909	-0.215267	-0.478303
H	-2.779523	-0.884241	-0.048886
H	1.420106	-0.693658	2.065767

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	F4	1.425830
B1	F3	1.372192
B1	O5	1.492530
B1	F2	1.386827
O5	H7	1.168851
O5	H23	0.963324
H6	O13	0.995488
H7	O11	1.213421
H8	O19	0.959670
H9	O17	0.961603
H10	O21	0.962329
O11	H12	0.963533
O11	H15	1.006896
O13	H14	1.017994
O13	H16	1.042750
O17	H18	0.961719
O19	H20	0.960937
O21	H22	0.968016

Total SCF energy

	Value	Units
Total Energy	-782.04907972	Eh
Nuclear Repulsion	658.02874410	Eh
Electronic Energy	-1440.07782382	Eh
One Electron Energy	-2381.96771852	Eh
Two Electron Energy	941.88989471	Eh
Potential Energy	-1559.37905619	Eh
Kinetic Energy	777.32997647	Eh
Virial Ratio	2.00607091

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.36935	0.72969	-0.63966
y	5.09771	-4.27997	0.81774
z	-1.72936	1.34153	-0.38784
μ [Debye]			2.81703

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04907972	Eh
Dispersion correction	-0.0074923	Eh
Final Single Point Energy	-781.98402646	Eh
Nuclear Repulsion	658.0287441	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.241105	-0.580657	0.321418
F	-0.954308	-1.053362	0.841459
F	0.461469	-1.019824	-0.959280
F	0.215140	0.844271	0.354959
O	1.370159	-1.055986	1.175312
H	-1.130409	1.609062	0.006021
H	2.394646	-1.402870	0.732329
H	4.065680	-0.740825	-2.811996
H	-3.127755	4.386389	1.318149
H	-3.536762	-0.538036	-1.361489
O	3.446272	-1.756691	0.241197
H	3.535687	-2.715329	0.204745
O	-2.052138	1.903439	-0.228665
H	-2.441514	2.515491	0.485611
H	3.526411	-1.387886	-0.692286
H	-2.631761	1.048779	-0.372416
O	-3.004235	3.458173	1.536146
H	-3.732795	3.201877	2.108387
O	3.420577	-0.732091	-2.101451
H	2.545213	-0.676190	-2.492995
O	-3.333152	-0.215359	-0.478192
H	-2.779965	-0.884283	-0.050363
H	1.419032	-0.694033	2.066480

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	F4	1.425559
B1	F3	1.371720
B1	O5	1.493263
B1	F2	1.386688
O5	H7	1.168818
O5	H23	0.963109
H6	O13	0.995650
H7	O11	1.213391
H8	O19	0.959744
H9	O17	0.961439
H10	O21	0.962180
O11	H12	0.963489
O11	H15	1.006891
O13	H14	1.018043
O13	H16	1.042627
O17	H18	0.961222
O19	H20	0.960569
O21	H22	0.967736

Total SCF energy

	Value	Units
Total Energy	-782.04909156	Eh
Nuclear Repulsion	658.04335843	Eh
Electronic Energy	-1440.09245000	Eh
One Electron Energy	-2381.99699606	Eh
Two Electron Energy	941.90454606	Eh
Potential Energy	-1559.38413477	Eh
Kinetic Energy	777.33504321	Eh
Virial Ratio	2.00606437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.35726	0.72184	-0.63542
y	5.10566	-4.28632	0.81934
z	-1.73326	1.34420	-0.38905
μ [Debye]			2.81491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04909156	Eh
Dispersion correction	-0.00749138	Eh
Final Single Point Energy	-781.98405239	Eh
Nuclear Repulsion	658.04335843	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.237173	-0.584549	0.322538
F	-0.957682	-1.059374	0.840929
F	0.460899	-1.021859	-0.957231
F	0.209632	0.839912	0.357202
O	1.366720	-1.059281	1.178849
H	-1.132634	1.604614	0.004468
H	2.392649	-1.400098	0.734962
H	4.075116	-0.734756	-2.805936
H	-3.122128	4.386094	1.317997
H	-3.551561	-0.540285	-1.357629
O	3.445132	-1.749688	0.242012
H	3.537453	-2.708021	0.205735
O	-2.052797	1.901944	-0.233760
H	-2.441692	2.516060	0.479337
H	3.523267	-1.381349	-0.691740
H	-2.634053	1.048853	-0.377475
O	-2.994115	3.458106	1.533834
H	-3.713124	3.201100	2.117349
O	3.422399	-0.727371	-2.102157
H	2.551367	-0.681000	-2.504169
O	-3.337623	-0.215400	-0.477649
H	-2.783076	-0.885039	-0.053164
H	1.415276	-0.694539	2.068731

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	F4	1.425149
B1	F3	1.370803
B1	O5	1.494830
B1	F2	1.386314
O5	H7	1.168641
O5	H23	0.962956
H6	O13	0.995921
H7	O11	1.213645
H8	O19	0.959895
H9	O17	0.961319
H10	O21	0.962125
O11	H12	0.963453
O11	H15	1.006813
O13	H14	1.018276
O13	H16	1.042246
O17	H18	0.960997
O19	H20	0.960448
O21	H22	0.967536

Total SCF energy

	Value	Units
Total Energy	-782.04906904	Eh
Nuclear Repulsion	658.01984342	Eh
Electronic Energy	-1440.06891246	Eh
One Electron Energy	-2381.95523378	Eh
Two Electron Energy	941.88632132	Eh
Potential Energy	-1559.38626005	Eh
Kinetic Energy	777.33719101	Eh
Virial Ratio	2.00606156

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.32637	0.69721	-0.62916
y	5.13697	-4.31225	0.82472
z	-1.74074	1.35188	-0.38886
μ [Debye]			2.81581

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04906904	Eh
Dispersion correction	-0.0074875	Eh
Final Single Point Energy	-781.9840727	Eh
Nuclear Repulsion	658.01984342	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.232181	-0.590210	0.323955
F	-0.962613	-1.065792	0.841061
F	0.458516	-1.027708	-0.954837
F	0.203905	0.834304	0.359048
O	1.361216	-1.064021	1.182977
H	-1.133327	1.598952	-0.005079
H	2.388338	-1.397670	0.737700
H	4.086804	-0.725844	-2.798736
H	-3.116681	4.386469	1.315394
H	-3.567334	-0.542102	-1.354490
O	3.443340	-1.740538	0.243406
H	3.540854	-2.698404	0.206596
O	-2.053555	1.899940	-0.239309
H	-2.435654	2.514402	0.477463
H	3.520375	-1.371424	-0.690122
H	-2.638247	1.049210	-0.380054
O	-2.982438	3.459186	1.531042
H	-3.689935	3.201041	2.128907
O	3.424897	-0.721925	-2.103376
H	2.558530	-0.685721	-2.517289
O	-3.343673	-0.215860	-0.477337
H	-2.788835	-0.887024	-0.055284
H	1.409942	-0.695161	2.071356

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	F4	1.425227
B1	F3	1.370380
B1	O5	1.495706
B1	F2	1.386041
O5	H7	1.168149
O5	H23	0.963145
H6	O13	0.996131
H7	O11	1.214460
H8	O19	0.960032
H9	O17	0.961446
H10	O21	0.962214
O11	H12	0.963520
O11	H15	1.006804
O13	H14	1.018492
O13	H16	1.041833
O17	H18	0.961579
O19	H20	0.960847
O21	H22	0.967696

Total SCF energy

	Value	Units
Total Energy	-782.04902887	Eh
Nuclear Repulsion	657.91463241	Eh
Electronic Energy	-1439.96366128	Eh
One Electron Energy	-2381.75765885	Eh
Two Electron Energy	941.79399757	Eh
Potential Energy	-1559.38356165	Eh
Kinetic Energy	777.33453278	Eh
Virial Ratio	2.00606495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.27968	0.66708	-0.61261
y	5.18446	-4.35054	0.83392
z	-1.74971	1.36200	-0.38771
μ [Debye]			2.80870

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04902887	Eh
Dispersion correction	-0.00748197	Eh
Final Single Point Energy	-781.98408789	Eh
Nuclear Repulsion	657.91463241	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.228197	-0.595702	0.324616
F	-0.967637	-1.069055	0.841265
F	0.455275	-1.035861	-0.953245
F	0.201527	0.829356	0.357440
O	1.356007	-1.068612	1.185476
H	-1.133952	1.594593	-0.007667
H	2.383937	-1.395738	0.739369
H	4.095253	-0.716850	-2.793534
H	-3.111959	4.385966	1.312252
H	-3.577796	-0.542695	-1.352207
O	3.441858	-1.732851	0.244814
H	3.544790	-2.690168	0.207861
O	-2.053191	1.897585	-0.243403
H	-2.433719	2.513662	0.472868
H	3.518871	-1.363145	-0.688417
H	-2.639830	1.048402	-0.382764
O	-2.971806	3.459986	1.529997
H	-3.670529	3.201356	2.137810
O	3.427001	-0.717824	-2.104352
H	2.564180	-0.688014	-2.525815
O	-3.349305	-0.215921	-0.476658
H	-2.795767	-0.888448	-0.055071
H	1.405199	-0.695892	2.072340

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	F4	1.425685
B1	F3	1.370486
B1	O5	1.495553
B1	F2	1.386004
O5	H7	1.167332
O5	H23	0.963259
H6	O13	0.996181
H7	O11	1.215494
H8	O19	0.959965
H9	O17	0.961506
H10	O21	0.962068
O11	H12	0.963544
O11	H15	1.006744
O13	H14	1.018527
O13	H16	1.041479
O17	H18	0.961530
O19	H20	0.960718
O21	H22	0.967694

Total SCF energy

	Value	Units
Total Energy	-782.04899569	Eh
Nuclear Repulsion	657.84125467	Eh
Electronic Energy	-1439.89025036	Eh
One Electron Energy	-2381.61468217	Eh
Two Electron Energy	941.72443180	Eh
Potential Energy	-1559.38131787	Eh
Kinetic Energy	777.33232218	Eh
Virial Ratio	2.00606777

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.24298	0.64211	-0.60087
y	5.23223	-4.38703	0.84520
z	-1.74914	1.36532	-0.38382
μ [Debye]			2.81065

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04899569	Eh
Dispersion correction	-0.00747827	Eh
Final Single Point Energy	-781.98409547	Eh
Nuclear Repulsion	657.84125467	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.220106	-0.607711	0.324556
F	-0.978387	-1.073824	0.841669
F	0.447325	-1.054623	-0.951197
F	0.198660	0.818659	0.350979
O	1.345103	-1.078915	1.188684
H	-1.133356	1.585906	-0.015699
H	2.375417	-1.390776	0.741827
H	4.109528	-0.695584	-2.784443
H	-3.103088	4.384755	1.303899
H	-3.594001	-0.542363	-1.348373
O	3.439743	-1.717291	0.247771
H	3.554928	-2.673342	0.214265
O	-2.052016	1.892310	-0.249668
H	-2.426974	2.510190	0.467678
H	3.514908	-1.351189	-0.686573
H	-2.642584	1.045988	-0.385777
O	-2.951472	3.462156	1.528381
H	-3.635029	3.203993	2.153183
O	3.431120	-0.708296	-2.105485
H	2.574064	-0.690469	-2.538879
O	-3.361001	-0.215530	-0.474218
H	-2.811238	-0.890767	-0.052262
H	1.394852	-0.699080	2.072662

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	F4	1.426776
B1	F3	1.370731
B1	O5	1.494780
B1	F2	1.386020
O5	H7	1.165541
O5	H23	0.963414
H6	O13	0.996274
H7	O11	1.217987
H8	O19	0.959887
H9	O17	0.961545
H10	O21	0.961902
O11	H12	0.963547
O11	H15	1.006320
O13	H14	1.018310
O13	H16	1.040941
O17	H18	0.961393
O19	H20	0.960569
O21	H22	0.967590

Total SCF energy

	Value	Units
Total Energy	-782.04893328	Eh
Nuclear Repulsion	657.72037560	Eh
Electronic Energy	-1439.76930888	Eh
One Electron Energy	-2381.37617573	Eh
Two Electron Energy	941.60686685	Eh
Potential Energy	-1559.38242129	Eh
Kinetic Energy	777.33348801	Eh
Virial Ratio	2.00606618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16746	0.59150	-0.57596
y	5.33265	-4.46702	0.86562
z	-1.73728	1.36271	-0.37456
μ [Debye]			2.80905

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04893328	Eh
Dispersion correction	-0.00747239	Eh
Final Single Point Energy	-781.98409721	Eh
Nuclear Repulsion	657.7203756	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/gas CONF75_orca
B	0.220106	-0.607711	0.324556
F	-0.978387	-1.073824	0.841669
F	0.447325	-1.054623	-0.951197
F	0.198660	0.818659	0.350979
O	1.345103	-1.078915	1.188684
H	-1.133356	1.585906	-0.015699
H	2.375417	-1.390776	0.741827
H	4.109528	-0.695584	-2.784443
H	-3.103088	4.384755	1.303899
H	-3.594001	-0.542363	-1.348373
O	3.439743	-1.717291	0.247771
H	3.554928	-2.673342	0.214265
O	-2.052016	1.892310	-0.249668
H	-2.426974	2.510190	0.467678
H	3.514908	-1.351189	-0.686573
H	-2.642584	1.045988	-0.385777
O	-2.951472	3.462156	1.528381
H	-3.635029	3.203993	2.153183
O	3.431120	-0.708296	-2.105485
H	2.574064	-0.690469	-2.538879
O	-3.361001	-0.215530	-0.474218
H	-2.811238	-0.890767	-0.052262
H	1.394852	-0.699080	2.072662

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	F4	1.426776
B1	F3	1.370731
B1	O5	1.494780
B1	F2	1.386020
O5	H7	1.165541
O5	H23	0.963414
H6	O13	0.996274
H7	O11	1.217987
H8	O19	0.959887
H9	O17	0.961545
H10	O21	0.961902
O11	H12	0.963547
O11	H15	1.006320
O13	H14	1.018310
O13	H16	1.040941
O17	H18	0.961393
O19	H20	0.960569
O21	H22	0.967590

Total SCF energy

	Value	Units
Total Energy	-782.04892518	Eh
Nuclear Repulsion	657.72037560	Eh
Electronic Energy	-1439.76930078	Eh
One Electron Energy	-2381.37582643	Eh
Two Electron Energy	941.60652565	Eh
Potential Energy	-1559.38188955	Eh
Kinetic Energy	777.33296438	Eh
Virial Ratio	2.00606685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-1.16746	0.59152	-0.57594
y	5.33265	-4.46702	0.86563
z	-1.73728	1.36271	-0.37457
μ [Debye]			2.80903

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.04892518	Eh
Dispersion correction	-0.00747239	Eh
Final Single Point Energy	-781.98408912	Eh
Nuclear Repulsion	657.7203756	Eh

Report data

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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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges