/6H2O/6Agua-BF3/basicity/water CONF84

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.189790	-0.819745	0.660257
F	-0.338147	-0.948692	-0.648022
F	-0.841776	-0.915053	1.593084
F	1.097460	-1.854878	0.872561
O	0.838101	0.502898	0.730351
H	-1.714905	0.077500	-1.079488
H	1.956540	0.767800	-0.146415
H	2.829395	-1.617866	-2.288864
H	-1.398782	2.918572	0.779473
H	-3.466963	-0.324133	1.438716
O	2.762571	0.906566	-0.800760
H	3.500687	1.286518	-0.299322
O	-2.388514	0.792241	-1.028529
H	-1.860364	1.603690	-0.620764
H	3.052700	-0.047812	-1.128384
H	-3.079431	0.478759	-0.321558
O	-0.974512	2.580318	-0.017368
H	-0.259997	1.997539	0.303513
O	3.378251	-1.396744	-1.525804
H	3.045465	-1.964013	-0.818004
O	-4.022149	0.015926	0.730949
H	-4.486545	-0.754117	0.385605
H	1.129734	0.718171	1.626027

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	1.392996
B1	O5	1.474654
B1	F2	1.416665
B1	F3	1.394051
O5	H23	0.966244
H6	O13	0.983464
H7	O11	1.047430
H8	O19	0.965608
H9	O17	0.964042
H10	O21	0.961668
O11	H15	1.049928
O11	H12	0.969855
O13	H16	1.037037
O13	H14	1.050554
O17	H18	0.976283
O19	H20	0.966189
O21	H22	0.963272

Solvation input


CPCM Dielectric	-0.15724841Eh
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	-782.16788641	Eh
Nuclear Repulsion	683.43758967	Eh
Electronic Energy	-1465.60547608	Eh
One Electron Energy	-2430.80014426	Eh
Two Electron Energy	965.19466818	Eh
Potential Energy	-1559.38865314	Eh
Kinetic Energy	777.22076674	Eh
Virial Ratio	2.00636514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44403	1.29376	0.84972
y	9.92299	-8.34897	1.57401
z	-4.68728	4.78318	0.09590
μ [Debye]			4.55312

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16788641	Eh
Dispersion correction	-0.00848903	Eh
Final Single Point Energy	-782.10211335	Eh
CPCM Dielectric	-0.15724841	Eh
Nuclear Repulsion	683.43758967	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.190679	-0.823011	0.662715
F	-0.340412	-0.948492	-0.644921
F	-0.836080	-0.924875	1.599167
F	1.102640	-1.857174	0.866502
O	0.835739	0.502303	0.735069
H	-1.716853	0.079094	-1.079377
H	1.955367	0.764360	-0.144803
H	2.840457	-1.622332	-2.292404
H	-1.402556	2.922316	0.776798
H	-3.473163	-0.320968	1.443208
O	2.757972	0.904927	-0.803582
H	3.494758	1.290681	-0.304600
O	-2.388612	0.795320	-1.029021
H	-1.858679	1.607168	-0.623427
H	3.052480	-0.048658	-1.127515
H	-3.079479	0.483101	-0.321348
O	-0.975595	2.583047	-0.019105
H	-0.261949	2.000339	0.305229
O	3.382305	-1.396114	-1.525527
H	3.052187	-1.967032	-0.819412
O	-4.022532	0.018161	0.726186
H	-4.490095	-0.754411	0.386997
H	1.130026	0.715693	1.630413

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	1.393806
B1	O5	1.475735
B1	F2	1.416939
B1	F3	1.393396
O5	H23	0.966323
H6	O13	0.983247
H7	O11	1.047819
H8	O19	0.965854
H9	O17	0.964811
H10	O21	0.964850
O11	H15	1.049282
O11	H12	0.969867
O13	H16	1.037101
O13	H14	1.050920
O17	H18	0.976745
O19	H20	0.966190
O21	H22	0.964641

Solvation input


CPCM Dielectric	-0.15713598Eh
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	-782.16785720	Eh
Nuclear Repulsion	683.08903150	Eh
Electronic Energy	-1465.25688869	Eh
One Electron Energy	-2430.14639619	Eh
Two Electron Energy	964.88950750	Eh
Potential Energy	-1559.37231383	Eh
Kinetic Energy	777.20445663	Eh
Virial Ratio	2.00638622

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.46225	1.30226	0.84001
y	9.95221	-8.37036	1.58185
z	-4.69323	4.79850	0.10527
μ [Debye]			4.56035

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1678572	Eh
Dispersion correction	-0.00847642	Eh
Final Single Point Energy	-782.1021779	Eh
CPCM Dielectric	-0.15713598	Eh
Nuclear Repulsion	683.0890315	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.191400	-0.828416	0.666176
F	-0.342118	-0.951583	-0.640919
F	-0.831592	-0.936445	1.604837
F	1.108387	-1.860728	0.863497
O	0.833250	0.499633	0.739877
H	-1.717113	0.083152	-1.080263
H	1.949809	0.762333	-0.148065
H	2.857702	-1.627236	-2.295853
H	-1.404663	2.928518	0.773723
H	-3.479085	-0.316399	1.444586
O	2.751910	0.903500	-0.807437
H	3.487095	1.290588	-0.307142
O	-2.388944	0.798870	-1.027844
H	-1.859896	1.610548	-0.619150
H	3.048152	-0.048764	-1.132404
H	-3.080283	0.481563	-0.321967
O	-0.977165	2.586629	-0.021256
H	-0.263869	2.004724	0.306043
O	3.391276	-1.394634	-1.524973
H	3.062953	-1.968029	-0.820147
O	-4.023984	0.023695	0.722615
H	-4.494465	-0.750307	0.388547
H	1.129834	0.712227	1.634746

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	1.394801
B1	O5	1.476861
B1	F2	1.417148
B1	F3	1.392576
O5	H23	0.966410
H6	O13	0.983035
H7	O11	1.047886
H8	O19	0.965951
H9	O17	0.965212
H10	O21	0.966344
O11	H15	1.048890
O11	H12	0.969860
O13	H16	1.037736
O13	H14	1.051544
O17	H18	0.977000
O19	H20	0.966104
O21	H22	0.965419

Solvation input


CPCM Dielectric	-0.15722295Eh
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	-782.16772868	Eh
Nuclear Repulsion	682.60516632	Eh
Electronic Energy	-1464.77289501	Eh
One Electron Energy	-2429.21763460	Eh
Two Electron Energy	964.44473959	Eh
Potential Energy	-1559.36493219	Eh
Kinetic Energy	777.19720351	Eh
Virial Ratio	2.00639545

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.48244	1.30712	0.82467
y	9.99743	-8.40466	1.59276
z	-4.71409	4.81861	0.10452
μ [Debye]			4.56669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16772868	Eh
Dispersion correction	-0.0084618	Eh
Final Single Point Energy	-782.10220395	Eh
CPCM Dielectric	-0.15722295	Eh
Nuclear Repulsion	682.60516632	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.191914	-0.836763	0.670555
F	-0.343974	-0.958077	-0.635772
F	-0.827289	-0.952796	1.610995
F	1.116094	-1.865413	0.861536
O	0.829006	0.494638	0.745519
H	-1.721407	0.084603	-1.076412
H	1.943932	0.756313	-0.149037
H	2.880796	-1.631570	-2.300889
H	-1.409991	2.934395	0.770454
H	-3.486923	-0.309353	1.445522
O	2.740842	0.899547	-0.813616
H	3.472827	1.298530	-0.317556
O	-2.390041	0.802945	-1.025956
H	-1.856848	1.616722	-0.623728
H	3.047546	-0.051421	-1.132062
H	-3.082141	0.490339	-0.316850
O	-0.979410	2.591025	-0.022481
H	-0.266741	2.010851	0.309182
O	3.405629	-1.393229	-1.525832
H	3.080218	-1.970806	-0.823246
O	-4.026767	0.031066	0.719280
H	-4.496925	-0.744715	0.387966
H	1.128227	0.706600	1.639633

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	1.395960
B1	O5	1.477882
B1	F2	1.417174
B1	F3	1.391641
O5	H23	0.966386
H6	O13	0.982666
H7	O11	1.047495
H8	O19	0.965903
H9	O17	0.965427
H10	O21	0.966822
O11	H15	1.048721
O11	H12	0.970085
O13	H16	1.039017
O13	H14	1.052765
O17	H18	0.976985
O19	H20	0.965979
O21	H22	0.965740

Solvation input


CPCM Dielectric	-0.15737849Eh
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	-782.16752167	Eh
Nuclear Repulsion	681.95408279	Eh
Electronic Energy	-1464.12160445	Eh
One Electron Energy	-2427.96605537	Eh
Two Electron Energy	963.84445092	Eh
Potential Energy	-1559.36204681	Eh
Kinetic Energy	777.19452515	Eh
Virial Ratio	2.00639865

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.49975	1.31211	0.81236
y	10.07762	-8.45175	1.62588
z	-4.74262	4.84363	0.10101
μ [Debye]			4.62692

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16752167	Eh
Dispersion correction	-0.00844164	Eh
Final Single Point Energy	-782.10221924	Eh
CPCM Dielectric	-0.15737849	Eh
Nuclear Repulsion	681.95408279	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.191799	-0.848063	0.674779
F	-0.347194	-0.967717	-0.630087
F	-0.823471	-0.974894	1.617122
F	1.125714	-1.870498	0.858928
O	0.821986	0.486947	0.751712
H	-1.724568	0.088271	-1.074772
H	1.934621	0.748013	-0.148995
H	2.917821	-1.638324	-2.307667
H	-1.414024	2.946233	0.763734
H	-3.496446	-0.296369	1.447784
O	2.723272	0.895123	-0.821311
H	3.452375	1.310251	-0.333496
O	-2.390518	0.808173	-1.023033
H	-1.855309	1.621558	-0.619364
H	3.043960	-0.053588	-1.133430
H	-3.084921	0.494811	-0.314023
O	-0.980122	2.595785	-0.024347
H	-0.270446	2.017480	0.315711
O	3.426068	-1.389935	-1.524321
H	3.103123	-1.975209	-0.827021
O	-4.029856	0.042339	0.716389
H	-4.500952	-0.734147	0.388298
H	1.125638	0.697182	1.644580

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	1.396954
B1	O5	1.478278
B1	F2	1.416865
B1	F3	1.390996
O5	H23	0.966238
H6	O13	0.982052
H7	O11	1.046719
H8	O19	0.966252
H9	O17	0.965482
H10	O21	0.966534
O11	H15	1.048957
O11	H12	0.970508
O13	H16	1.040714
O13	H14	1.054036
O17	H18	0.976584
O19	H20	0.965954
O21	H22	0.965663

Solvation input


CPCM Dielectric	-0.15760136Eh
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	-782.16727003	Eh
Nuclear Repulsion	681.27397928	Eh
Electronic Energy	-1463.44124931	Eh
One Electron Energy	-2426.67050530	Eh
Two Electron Energy	963.22925600	Eh
Potential Energy	-1559.36190124	Eh
Kinetic Energy	777.19463121	Eh
Virial Ratio	2.00639819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.51364	1.31416	0.80052
y	10.18295	-8.51812	1.66483
z	-4.77416	4.86669	0.09252
μ [Debye]			4.70134

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16727003	Eh
Dispersion correction	-0.00841838	Eh
Final Single Point Energy	-782.10221777	Eh
CPCM Dielectric	-0.15760136	Eh
Nuclear Repulsion	681.27397928	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.190629	-0.851293	0.674558
F	-0.347639	-0.972202	-0.630011
F	-0.826440	-0.978253	1.615434
F	1.125267	-1.871877	0.861339
O	0.819687	0.483211	0.751803
H	-1.725516	0.088007	-1.074437
H	1.928168	0.746590	-0.152061
H	2.932283	-1.638904	-2.308167
H	-1.413635	2.948954	0.763108
H	-3.495923	-0.292204	1.448609
O	2.716607	0.894151	-0.823877
H	3.444479	1.313926	-0.338752
O	-2.390336	0.808635	-1.022049
H	-1.854009	1.621398	-0.618197
H	3.041603	-0.053688	-1.134936
H	-3.085462	0.496926	-0.312345
O	-0.979237	2.595556	-0.023061
H	-0.270669	2.017630	0.318793
O	3.434115	-1.387714	-1.521887
H	3.110651	-1.975932	-0.827334
O	-4.029784	0.046148	0.718712
H	-4.501301	-0.728227	0.387691
H	1.125003	0.692577	1.644226

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	1.396434
B1	O5	1.477356
B1	F2	1.416422
B1	F3	1.391329
O5	H23	0.966163
H6	O13	0.981853
H7	O11	1.046302
H8	O19	0.966006
H9	O17	0.965222
H10	O21	0.965525
O11	H15	1.049180
O11	H12	0.970234
O13	H16	1.041174
O13	H14	1.054195
O17	H18	0.976182
O19	H20	0.965936
O21	H22	0.965173

Solvation input


CPCM Dielectric	-0.15759791Eh
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	-782.16727511	Eh
Nuclear Repulsion	681.26249592	Eh
Electronic Energy	-1463.42977102	Eh
One Electron Energy	-2426.65140596	Eh
Two Electron Energy	963.22163494	Eh
Potential Energy	-1559.36873150	Eh
Kinetic Energy	777.20145640	Eh
Virial Ratio	2.00638936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.50083	1.30556	0.80473
y	10.21280	-8.53647	1.67633
z	-4.78347	4.86104	0.07756
μ [Debye]			4.73054

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16727511	Eh
Dispersion correction	-0.0084169	Eh
Final Single Point Energy	-782.10225674	Eh
CPCM Dielectric	-0.15759791	Eh
Nuclear Repulsion	681.26249592	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.187560	-0.848043	0.669362
F	-0.347330	-0.971334	-0.635830
F	-0.835754	-0.966035	1.607036
F	1.113748	-1.872205	0.864776
O	0.820842	0.482257	0.745504
H	-1.722233	0.086523	-1.078973
H	1.926615	0.748735	-0.154724
H	2.918593	-1.633047	-2.298155
H	-1.408048	2.939833	0.771179
H	-3.489032	-0.288350	1.451668
O	2.719293	0.895773	-0.822108
H	3.447708	1.312382	-0.336887
O	-2.389149	0.805112	-1.024279
H	-1.855716	1.616068	-0.616180
H	3.042880	-0.052244	-1.135216
H	-3.083146	0.491757	-0.315846
O	-0.977732	2.591279	-0.018543
H	-0.266522	2.011959	0.314302
O	3.433194	-1.385529	-1.521059
H	3.113846	-1.970135	-0.821730
O	-4.027341	0.044910	0.724120
H	-4.499150	-0.727404	0.390519
H	1.125422	0.691156	1.638230

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	1.394603
B1	O5	1.475311
B1	F2	1.415922
B1	F3	1.392956
O5	H23	0.966109
H6	O13	0.981906
H7	O11	1.046594
H8	O19	0.964343
H9	O17	0.964532
H10	O21	0.964451
O11	H15	1.049515
O11	H12	0.969325
O13	H16	1.040048
O13	H14	1.052970
O17	H18	0.975816
O19	H20	0.965820
O21	H22	0.964553

Solvation input


CPCM Dielectric	-0.15769834Eh
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	-782.16738609	Eh
Nuclear Repulsion	681.79750252	Eh
Electronic Energy	-1463.96488861	Eh
One Electron Energy	-2427.66668948	Eh
Two Electron Energy	963.70180087	Eh
Potential Energy	-1559.38141644	Eh
Kinetic Energy	777.21403035	Eh
Virial Ratio	2.00637322

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.45101	1.28045	0.82944
y	10.18088	-8.51954	1.66134
z	-4.74910	4.82969	0.08059
μ [Debye]			4.72427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16738609	Eh
Dispersion correction	-0.00843424	Eh
Final Single Point Energy	-782.10222978	Eh
CPCM Dielectric	-0.15769834	Eh
Nuclear Repulsion	681.79750252	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.186556	-0.852674	0.670281
F	-0.348682	-0.974717	-0.634900
F	-0.836001	-0.973695	1.608336
F	1.114761	-1.875932	0.863482
O	0.818192	0.478688	0.747634
H	-1.723632	0.087333	-1.078738
H	1.922244	0.745551	-0.155602
H	2.934072	-1.636277	-2.300021
H	-1.409530	2.942874	0.769869
H	-3.492638	-0.282473	1.454262
O	2.712173	0.894611	-0.826014
H	3.438972	1.318468	-0.343942
O	-2.389244	0.806948	-1.023762
H	-1.854490	1.617950	-0.616849
H	3.041887	-0.052512	-1.135862
H	-3.083237	0.494686	-0.314418
O	-0.977651	2.592422	-0.018445
H	-0.267668	2.013057	0.317201
O	3.442222	-1.383407	-1.519598
H	3.124813	-1.970797	-0.821697
O	-4.028095	0.049927	0.723452
H	-4.501405	-0.722951	0.392516
H	1.124919	0.686334	1.639967

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	1.394972
B1	O5	1.475626
B1	F2	1.415935
B1	F3	1.392916
O5	H23	0.966156
H6	O13	0.981788
H7	O11	1.046737
H8	O19	0.964997
H9	O17	0.964767
H10	O21	0.965032
O11	H15	1.049647
O11	H12	0.969683
O13	H16	1.040338
O13	H14	1.053216
O17	H18	0.975909
O19	H20	0.965837
O21	H22	0.964822

Solvation input


CPCM Dielectric	-0.15775370Eh
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	-782.16730270	Eh
Nuclear Repulsion	681.52211729	Eh
Electronic Energy	-1463.68941999	Eh
One Electron Energy	-2427.14594390	Eh
Two Electron Energy	963.45652391	Eh
Potential Energy	-1559.37689184	Eh
Kinetic Energy	777.20958914	Eh
Virial Ratio	2.00637886

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44471	1.27412	0.82941
y	10.22268	-8.54830	1.67438
z	-4.75308	4.83326	0.08018
μ [Debye]			4.75385

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1673027	Eh
Dispersion correction	-0.00842565	Eh
Final Single Point Energy	-782.10223599	Eh
CPCM Dielectric	-0.1577537	Eh
Nuclear Repulsion	681.52211729	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF84_orca
B	0.186556	-0.852674	0.670281
F	-0.348682	-0.974717	-0.634900
F	-0.836001	-0.973695	1.608336
F	1.114761	-1.875932	0.863482
O	0.818192	0.478688	0.747634
H	-1.723632	0.087333	-1.078738
H	1.922244	0.745551	-0.155602
H	2.934072	-1.636277	-2.300021
H	-1.409530	2.942874	0.769869
H	-3.492638	-0.282473	1.454262
O	2.712173	0.894611	-0.826014
H	3.438972	1.318468	-0.343942
O	-2.389244	0.806948	-1.023762
H	-1.854490	1.617950	-0.616849
H	3.041887	-0.052512	-1.135862
H	-3.083237	0.494686	-0.314418
O	-0.977651	2.592422	-0.018445
H	-0.267668	2.013057	0.317201
O	3.442222	-1.383407	-1.519598
H	3.124813	-1.970797	-0.821697
O	-4.028095	0.049927	0.723452
H	-4.501405	-0.722951	0.392516
H	1.124919	0.686334	1.639967

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	1.394972
B1	O5	1.475626
B1	F2	1.415935
B1	F3	1.392916
O5	H23	0.966156
H6	O13	0.981788
H7	O11	1.046737
H8	O19	0.964997
H9	O17	0.964767
H10	O21	0.965032
O11	H15	1.049647
O11	H12	0.969683
O13	H16	1.040338
O13	H14	1.053216
O17	H18	0.975909
O19	H20	0.965837
O21	H22	0.964822

Solvation input


CPCM Dielectric	-0.15775404Eh
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	-782.16732099	Eh
Nuclear Repulsion	681.52211729	Eh
Electronic Energy	-1463.68943828	Eh
One Electron Energy	-2427.14707541	Eh
Two Electron Energy	963.45763713	Eh
Potential Energy	-1559.37811031	Eh
Kinetic Energy	777.21078932	Eh
Virial Ratio	2.00637733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.44471	1.27406	0.82936
y	10.22268	-8.54822	1.67446
z	-4.75308	4.83325	0.08017
μ [Debye]			4.75396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16732099	Eh
Dispersion correction	-0.00842565	Eh
Final Single Point Energy	-782.10225427	Eh
CPCM Dielectric	-0.15775404	Eh
Nuclear Repulsion	681.52211729	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF84_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498346
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances