/6H2O/6Agua-BF3/basicity/water CONF33

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.160726	-0.796170	0.550738
F	-0.785255	-0.911442	1.563873
F	-0.385432	-1.258188	-0.655000
F	0.523538	0.567002	0.384247
O	1.390184	-1.516930	0.895274
H	-0.795642	1.706082	0.235687
H	2.315131	-1.683910	-0.093680
H	4.045358	0.885942	-1.691609
H	-2.422071	1.041910	2.747815
H	-2.191780	-0.171309	-1.509240
O	3.061015	-1.782347	-0.868599
H	2.740223	-2.431984	-1.512380
O	-1.682438	2.120868	0.139622
H	-2.144750	2.034148	1.070252
H	3.151888	-0.873009	-1.358793
H	-2.194745	1.507442	-0.528825
O	-2.756653	1.875067	2.392335
H	-3.704175	1.730684	2.278291
O	3.265653	0.433280	-2.035608
H	2.520078	0.971904	-1.742732
O	-2.825720	0.557594	-1.461134
H	-3.595428	0.180270	-1.017253
H	1.219061	-2.379830	1.293269

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	F3	1.401982
B1	F4	1.420419
B1	O5	1.466208
B1	F2	1.390903
O5	H23	0.965546
H6	O13	0.983709
H7	O11	1.080061
H8	O19	0.964976
H9	O17	0.965641
H10	O21	0.967209
O11	H15	1.037036
O11	H12	0.969221
O13	H16	1.041908
O13	H14	1.042749
O17	H18	0.965220
O19	H20	0.965285
O21	H22	0.965326

Solvation input


CPCM Dielectric	-0.15033806Eh
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	-782.16401347	Eh
Nuclear Repulsion	669.27707115	Eh
Electronic Energy	-1451.44108462	Eh
One Electron Energy	-2403.28203657	Eh
Two Electron Energy	951.84095195	Eh
Potential Energy	-1559.38069706	Eh
Kinetic Energy	777.21668359	Eh
Virial Ratio	2.00636544

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28959	-0.07929	-0.36888
y	4.94504	-5.24038	-0.29534
z	-4.02044	3.44086	-0.57958
μ [Debye]			1.90076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16401347	Eh
Dispersion correction	-0.00787713	Eh
Final Single Point Energy	-782.10134579	Eh
CPCM Dielectric	-0.15033806	Eh
Nuclear Repulsion	669.27707115	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.160424	-0.796529	0.551447
F	-0.785167	-0.911228	1.565114
F	-0.386300	-1.258806	-0.653814
F	0.523576	0.566611	0.384141
O	1.390083	-1.516441	0.896348
H	-0.795068	1.704558	0.231385
H	2.315357	-1.683149	-0.093196
H	4.043114	0.887411	-1.692079
H	-2.419875	1.039002	2.746204
H	-2.196046	-0.170538	-1.512352
O	3.062011	-1.781784	-0.866588
H	2.741410	-2.431071	-1.510639
O	-1.681153	2.120306	0.137943
H	-2.140131	2.035107	1.070441
H	3.152368	-0.872243	-1.356719
H	-2.196481	1.506790	-0.527192
O	-2.752749	1.872762	2.391543
H	-3.700318	1.729737	2.276539
O	3.263451	0.433514	-2.034482
H	2.517842	0.971361	-1.740345
O	-2.827966	0.559357	-1.461492
H	-3.598034	0.182379	-1.018098
H	1.218419	-2.380032	1.292439

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	F3	1.401878
B1	F4	1.420571
B1	O5	1.466046
B1	F2	1.390978
O5	H23	0.965477
H6	O13	0.983221
H7	O11	1.079517
H8	O19	0.964954
H9	O17	0.965270
H10	O21	0.966776
O11	H15	1.037139
O11	H12	0.969103
O13	H16	1.041331
O13	H14	1.042819
O17	H18	0.965178
O19	H20	0.965261
O21	H22	0.965254

Solvation input


CPCM Dielectric	-0.15037972Eh
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	-782.16404070	Eh
Nuclear Repulsion	669.35818669	Eh
Electronic Energy	-1451.52222739	Eh
One Electron Energy	-2403.44116792	Eh
Two Electron Energy	951.91894053	Eh
Potential Energy	-1559.38566087	Eh
Kinetic Energy	777.22162017	Eh
Virial Ratio	2.00635909

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28961	-0.08094	-0.37055
y	4.94771	-5.24186	-0.29415
z	-4.03068	3.44268	-0.58800
μ [Debye]			1.91831

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1640407	Eh
Dispersion correction	-0.00787889	Eh
Final Single Point Energy	-782.1013815	Eh
CPCM Dielectric	-0.15037972	Eh
Nuclear Repulsion	669.35818669	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.159943	-0.797069	0.552662
F	-0.785463	-0.911074	1.566788
F	-0.387252	-1.260013	-0.651862
F	0.523515	0.566056	0.384095
O	1.389779	-1.515774	0.898621
H	-0.793503	1.701776	0.226454
H	2.318138	-1.682453	-0.090439
H	4.037995	0.889767	-1.689792
H	-2.411767	1.035665	2.744791
H	-2.205004	-0.169167	-1.515816
O	3.063971	-1.780243	-0.863224
H	2.743157	-2.430019	-1.506470
O	-1.678259	2.119319	0.134634
H	-2.138463	2.027781	1.065940
H	3.150194	-0.870549	-1.354259
H	-2.193412	1.511265	-0.534366
O	-2.744281	1.868798	2.389509
H	-3.692086	1.726208	2.276638
O	3.258900	0.434821	-2.031994
H	2.512883	0.971568	-1.736929
O	-2.833650	0.562603	-1.462911
H	-3.603422	0.188427	-1.016773
H	1.216858	-2.380626	1.291246

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	F3	1.401648
B1	F4	1.420813
B1	O5	1.465852
B1	F2	1.391129
O5	H23	0.965414
H6	O13	0.982632
H7	O11	1.078437
H8	O19	0.964918
H9	O17	0.964832
H10	O21	0.966169
O11	H15	1.037349
O11	H12	0.968966
O13	H16	1.040516
O13	H14	1.042832
O17	H18	0.965094
O19	H20	0.965247
O21	H22	0.965192

Solvation input


CPCM Dielectric	-0.15048877Eh
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	-782.16398883	Eh
Nuclear Repulsion	669.49958274	Eh
Electronic Energy	-1451.66357157	Eh
One Electron Energy	-2403.71559391	Eh
Two Electron Energy	952.05202234	Eh
Potential Energy	-1559.39188613	Eh
Kinetic Energy	777.22789730	Eh
Virial Ratio	2.00635089

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28959	-0.08091	-0.37050
y	4.95030	-5.24570	-0.29541
z	-4.04546	3.44596	-0.59950
μ [Debye]			1.94234

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16398883	Eh
Dispersion correction	-0.00788242	Eh
Final Single Point Energy	-782.10134619	Eh
CPCM Dielectric	-0.15048877	Eh
Nuclear Repulsion	669.49958274	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.159782	-0.797511	0.553871
F	-0.786094	-0.910598	1.567780
F	-0.387444	-1.261557	-0.649994
F	0.523283	0.565607	0.384068
O	1.389252	-1.516349	0.900779
H	-0.791029	1.700091	0.222524
H	2.320580	-1.682354	-0.088049
H	4.033544	0.891767	-1.687720
H	-2.403651	1.033194	2.742295
H	-2.211067	-0.168070	-1.518380
O	3.065359	-1.779022	-0.861195
H	2.744436	-2.429284	-1.504169
O	-1.676006	2.118750	0.131726
H	-2.133993	2.028826	1.064531
H	3.149521	-0.868965	-1.352336
H	-2.193979	1.510606	-0.534981
O	-2.738510	1.866307	2.387977
H	-3.686137	1.721770	2.275634
O	3.254770	0.436196	-2.029949
H	2.508240	0.972122	-1.734493
O	-2.838633	0.565055	-1.465719
H	-3.609047	0.192469	-1.019252
H	1.215600	-2.381988	1.291589

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	F3	1.401458
B1	F4	1.420935
B1	O5	1.465834
B1	F2	1.391216
O5	H23	0.965515
H6	O13	0.983211
H7	O11	1.077866
H8	O19	0.964964
H9	O17	0.965271
H10	O21	0.966480
O11	H15	1.037548
O11	H12	0.969148
O13	H16	1.040497
O13	H14	1.043055
O17	H18	0.965147
O19	H20	0.965307
O21	H22	0.965241

Solvation input


CPCM Dielectric	-0.15054398Eh
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	-782.16390987	Eh
Nuclear Repulsion	669.52982044	Eh
Electronic Energy	-1451.69373030	Eh
One Electron Energy	-2403.77365211	Eh
Two Electron Energy	952.07992181	Eh
Potential Energy	-1559.38583381	Eh
Kinetic Energy	777.22192395	Eh
Virial Ratio	2.00635853

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.28595	-0.07841	-0.36436
y	4.95308	-5.24945	-0.29637
z	-4.05421	3.45118	-0.60303
μ [Debye]			1.94283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16390987	Eh
Dispersion correction	-0.00788358	Eh
Final Single Point Energy	-782.10127655	Eh
CPCM Dielectric	-0.15054398	Eh
Nuclear Repulsion	669.52982044	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.158904	-0.798959	0.557174
F	-0.786693	-0.911108	1.571597
F	-0.389386	-1.262693	-0.646085
F	0.522588	0.564276	0.387019
O	1.388245	-1.517678	0.904097
H	-0.787003	1.696575	0.216585
H	2.318984	-1.680244	-0.088632
H	4.026920	0.895823	-1.687446
H	-2.395255	1.027399	2.738192
H	-2.219983	-0.166541	-1.526480
O	3.066881	-1.776746	-0.857486
H	2.748942	-2.427904	-1.501323
O	-1.672046	2.117353	0.127644
H	-2.128013	2.026684	1.061655
H	3.151562	-0.866313	-1.348517
H	-2.193538	1.511639	-0.538507
O	-2.728541	1.862582	2.386285
H	-3.677006	1.721442	2.275690
O	3.248218	0.438037	-2.027069
H	2.501050	0.972339	-1.730142
O	-2.845629	0.568494	-1.469572
H	-3.615388	0.196999	-1.020970
H	1.214967	-2.384400	1.292827

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	F3	1.401251
B1	F4	1.421136
B1	O5	1.465671
B1	F2	1.391325
O5	H23	0.965579
H6	O13	0.984005
H7	O11	1.076940
H8	O19	0.965033
H9	O17	0.965634
H10	O21	0.966927
O11	H15	1.037868
O11	H12	0.969339
O13	H16	1.040481
O13	H14	1.043314
O17	H18	0.965266
O19	H20	0.965352
O21	H22	0.965288

Solvation input


CPCM Dielectric	-0.15059703Eh
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	-782.16393542	Eh
Nuclear Repulsion	669.59167098	Eh
Electronic Energy	-1451.75560640	Eh
One Electron Energy	-2403.90228966	Eh
Two Electron Energy	952.14668326	Eh
Potential Energy	-1559.38173442	Eh
Kinetic Energy	777.21779900	Eh
Virial Ratio	2.00636390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27661	-0.07889	-0.35550
y	4.96259	-5.25730	-0.29471
z	-4.09129	3.46654	-0.62474
μ [Debye]			1.97467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16393542	Eh
Dispersion correction	-0.0078844	Eh
Final Single Point Energy	-782.10131039	Eh
CPCM Dielectric	-0.15059703	Eh
Nuclear Repulsion	669.59167098	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.158862	-0.799635	0.557214
F	-0.786673	-0.911969	1.571695
F	-0.389196	-1.262956	-0.646327
F	0.522483	0.563726	0.387595
O	1.388405	-1.517989	0.904026
H	-0.786898	1.695286	0.216486
H	2.321227	-1.681266	-0.086671
H	4.026703	0.895781	-1.685739
H	-2.394341	1.029672	2.739381
H	-2.219556	-0.167028	-1.526296
O	3.066180	-1.775928	-0.858713
H	2.747749	-2.428467	-1.500738
O	-1.671539	2.116560	0.127554
H	-2.127012	2.027267	1.061921
H	3.146762	-0.865725	-1.350939
H	-2.193859	1.510702	-0.537562
O	-2.728794	1.863562	2.386190
H	-3.676768	1.720379	2.274600
O	3.247974	0.439291	-2.026905
H	2.500954	0.973949	-1.730437
O	-2.844287	0.568531	-1.470215
H	-3.615292	0.197581	-1.023347
H	1.215695	-2.384270	1.293760

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	F3	1.401265
B1	F4	1.421177
B1	O5	1.465635
B1	F2	1.391340
O5	H23	0.965486
H6	O13	0.983855
H7	O11	1.077017
H8	O19	0.964985
H9	O17	0.965389
H10	O21	0.966686
O11	H15	1.037906
O11	H12	0.969227
O13	H16	1.040318
O13	H14	1.043298
O17	H18	0.965199
O19	H20	0.965293
O21	H22	0.965269

Solvation input


CPCM Dielectric	-0.15057932Eh
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	-782.16404043	Eh
Nuclear Repulsion	669.61115039	Eh
Electronic Energy	-1451.77519082	Eh
One Electron Energy	-2403.94167627	Eh
Two Electron Energy	952.16648545	Eh
Potential Energy	-1559.38540564	Eh
Kinetic Energy	777.22136522	Eh
Virial Ratio	2.00635942

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27816	-0.07857	-0.35673
y	4.96537	-5.26257	-0.29721
z	-4.08930	3.46818	-0.62112
μ [Debye]			1.97113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16404043	Eh
Dispersion correction	-0.00788428	Eh
Final Single Point Energy	-782.10142484	Eh
CPCM Dielectric	-0.15057932	Eh
Nuclear Repulsion	669.61115039	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.158505	-0.801166	0.558691
F	-0.787358	-0.912428	1.573080
F	-0.389136	-1.265976	-0.644282
F	0.522035	0.562245	0.387380
O	1.387990	-1.518877	0.906301
H	-0.784952	1.690960	0.212789
H	2.323561	-1.681939	-0.083741
H	4.021560	0.900188	-1.685520
H	-2.386962	1.029072	2.736950
H	-2.225674	-0.166099	-1.530732
O	3.066597	-1.774616	-0.857065
H	2.747286	-2.425915	-1.499788
O	-1.668504	2.114597	0.124881
H	-2.123080	2.025854	1.059830
H	3.146551	-0.863123	-1.347568
H	-2.192994	1.510840	-0.539737
O	-2.723037	1.862578	2.384864
H	-3.670924	1.718058	2.274708
O	3.243367	0.441032	-2.024357
H	2.495429	0.973776	-1.726766
O	-2.847666	0.571267	-1.473014
H	-3.618999	0.202424	-1.025037
H	1.215190	-2.385701	1.294663

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	F3	1.401108
B1	F4	1.421405
B1	O5	1.465461
B1	F2	1.391410
O5	H23	0.965437
H6	O13	0.983799
H7	O11	1.076439
H8	O19	0.964997
H9	O17	0.965217
H10	O21	0.966392
O11	H15	1.038174
O11	H12	0.969145
O13	H16	1.039870
O13	H14	1.043381
O17	H18	0.965148
O19	H20	0.965292
O21	H22	0.965237

Solvation input


CPCM Dielectric	-0.15061082Eh
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	-782.16395579	Eh
Nuclear Repulsion	669.69928840	Eh
Electronic Energy	-1451.86324420	Eh
One Electron Energy	-2404.11191138	Eh
Two Electron Energy	952.24866719	Eh
Potential Energy	-1559.38616989	Eh
Kinetic Energy	777.22221410	Eh
Virial Ratio	2.00635821

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27577	-0.07798	-0.35375
y	4.97911	-5.27266	-0.29355
z	-4.10083	3.47344	-0.62739
μ [Debye]			1.97694

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16395579	Eh
Dispersion correction	-0.00788622	Eh
Final Single Point Energy	-782.10135433	Eh
CPCM Dielectric	-0.15061082	Eh
Nuclear Repulsion	669.6992884	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.158175	-0.802653	0.560280
F	-0.787704	-0.914053	1.574639
F	-0.389627	-1.267290	-0.642559
F	0.521358	0.561047	0.389046
O	1.387730	-1.519998	0.907761
H	-0.783477	1.688519	0.210819
H	2.321541	-1.680434	-0.084996
H	4.018725	0.901650	-1.683343
H	-2.383227	1.029154	2.735777
H	-2.228114	-0.165490	-1.533074
O	3.066646	-1.772508	-0.855919
H	2.750843	-2.426367	-1.497905
O	-1.666712	2.113330	0.123366
H	-2.120584	2.025914	1.058794
H	3.144391	-0.861634	-1.348263
H	-2.192429	1.510065	-0.540577
O	-2.719768	1.862871	2.384341
H	-3.667705	1.718127	2.274763
O	3.241034	0.442698	-2.023552
H	2.492617	0.974866	-1.726063
O	-2.849352	0.572493	-1.474885
H	-3.620954	0.204179	-1.026948
H	1.215380	-2.387436	1.295031

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	F3	1.400998
B1	F4	1.421584
B1	O5	1.465310
B1	F2	1.391410
O5	H23	0.965469
H6	O13	0.983980
H7	O11	1.076095
H8	O19	0.964978
H9	O17	0.965324
H10	O21	0.966406
O11	H15	1.038334
O11	H12	0.969231
O13	H16	1.039773
O13	H14	1.043392
O17	H18	0.965165
O19	H20	0.965314
O21	H22	0.965232

Solvation input


CPCM Dielectric	-0.15068298Eh
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	-782.16396638	Eh
Nuclear Repulsion	669.72036815	Eh
Electronic Energy	-1451.88433453	Eh
One Electron Energy	-2404.15248349	Eh
Two Electron Energy	952.26814895	Eh
Potential Energy	-1559.38607094	Eh
Kinetic Energy	777.22210455	Eh
Virial Ratio	2.00635837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27226	-0.07837	-0.35063
y	4.98891	-5.28338	-0.29447
z	-4.11709	3.48131	-0.63578
μ [Debye]			1.99150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16396638	Eh
Dispersion correction	-0.0078862	Eh
Final Single Point Energy	-782.10136435	Eh
CPCM Dielectric	-0.15068298	Eh
Nuclear Repulsion	669.72036815	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF33_orca
B	0.158175	-0.802653	0.560280
F	-0.787704	-0.914053	1.574639
F	-0.389627	-1.267290	-0.642559
F	0.521358	0.561047	0.389046
O	1.387730	-1.519998	0.907761
H	-0.783477	1.688519	0.210819
H	2.321541	-1.680434	-0.084996
H	4.018725	0.901650	-1.683343
H	-2.383227	1.029154	2.735777
H	-2.228114	-0.165490	-1.533074
O	3.066646	-1.772508	-0.855919
H	2.750843	-2.426367	-1.497905
O	-1.666712	2.113330	0.123366
H	-2.120584	2.025914	1.058794
H	3.144391	-0.861634	-1.348263
H	-2.192429	1.510065	-0.540577
O	-2.719768	1.862871	2.384341
H	-3.667705	1.718127	2.274763
O	3.241034	0.442698	-2.023552
H	2.492617	0.974866	-1.726063
O	-2.849352	0.572493	-1.474885
H	-3.620954	0.204179	-1.026948
H	1.215380	-2.387436	1.295031

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	F3	1.400998
B1	F4	1.421584
B1	O5	1.465310
B1	F2	1.391410
O5	H23	0.965469
H6	O13	0.983980
H7	O11	1.076095
H8	O19	0.964978
H9	O17	0.965324
H10	O21	0.966406
O11	H15	1.038334
O11	H12	0.969231
O13	H16	1.039773
O13	H14	1.043392
O17	H18	0.965165
O19	H20	0.965314
O21	H22	0.965232

Solvation input


CPCM Dielectric	-0.15067851Eh
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	-782.16398827	Eh
Nuclear Repulsion	669.72036815	Eh
Electronic Energy	-1451.88435642	Eh
One Electron Energy	-2404.15292843	Eh
Two Electron Energy	952.26857201	Eh
Potential Energy	-1559.38638877	Eh
Kinetic Energy	777.22240050	Eh
Virial Ratio	2.00635801

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-0.27226	-0.07773	-0.34998
y	4.98891	-5.28353	-0.29462
z	-4.11709	3.48101	-0.63608
μ [Debye]			1.99153

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16398827	Eh
Dispersion correction	-0.0078862	Eh
Final Single Point Energy	-782.10138623	Eh
CPCM Dielectric	-0.15067851	Eh
Nuclear Repulsion	669.72036815	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF33_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498252
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