/6H2O/6Agua-BF3/basicity/water CONF55

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.052579	-1.007088	-0.845355
F	-1.230486	-1.677789	-1.173462
F	-0.237485	0.383196	-1.129110
F	0.232990	-1.138124	0.512865
O	1.071897	-1.544357	-1.604002
H	-1.531832	1.175803	-0.313798
H	2.317750	-0.916335	-1.522836
H	3.830406	-0.912821	1.504155
H	-1.895477	4.314740	0.986572
H	-1.900009	-0.779716	2.047243
O	3.268262	-0.466799	-1.369003
H	3.256475	0.407786	-1.783671
O	-2.278748	1.492831	0.236044
H	-1.987496	2.352631	0.763067
H	3.357224	-0.324511	-0.341978
H	-2.494207	0.739177	0.905646
O	-1.620787	3.539466	1.490819
H	-2.153714	3.560158	2.294194
O	3.349863	-0.170089	1.115542
H	2.424936	-0.323496	1.363215
O	-2.761534	-0.377885	1.866797
H	-3.252964	-1.057717	1.386712
H	0.854479	-1.710491	-2.534499

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	1.430943
B1	F4	1.394088
B1	O5	1.458989
B1	F2	1.394618
O5	H23	0.969895
H6	O13	0.980161
H7	O11	1.062648
H8	O19	0.966226
H9	O17	0.964764
H10	O21	0.967602
O11	H15	1.040644
O11	H12	0.967981
O13	H14	1.049684
O13	H16	1.030914
O17	H18	0.964288
O19	H20	0.969724
O21	H22	0.966518

Solvation input


CPCM Dielectric	-0.14885033Eh
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	-782.16265974	Eh
Nuclear Repulsion	660.94065659	Eh
Electronic Energy	-1443.10331633	Eh
One Electron Energy	-2387.40256343	Eh
Two Electron Energy	944.29924710	Eh
Potential Energy	-1559.38268809	Eh
Kinetic Energy	777.22002835	Eh
Virial Ratio	2.00635937

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.30691	-1.74326	0.56366
y	9.71567	-6.98543	2.73024
z	7.30586	-5.87521	1.43065
μ [Debye]			7.96467

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16265974	Eh
Dispersion correction	-0.00761265	Eh
Final Single Point Energy	-782.10083194	Eh
CPCM Dielectric	-0.14885033	Eh
Nuclear Repulsion	660.94065659	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.057014	-1.011622	-0.847374
F	-1.237614	-1.680178	-1.162355
F	-0.246563	0.377499	-1.128910
F	0.238242	-1.142456	0.509677
O	1.067855	-1.541246	-1.612901
H	-1.527420	1.171417	-0.313061
H	2.310759	-0.911332	-1.517992
H	3.834344	-0.916904	1.502871
H	-1.895530	4.316626	0.986542
H	-1.904556	-0.781160	2.049904
O	3.266313	-0.466866	-1.365561
H	3.261524	0.405249	-1.788732
O	-2.279756	1.489816	0.233470
H	-1.990061	2.354033	0.751710
H	3.354122	-0.316449	-0.338475
H	-2.489984	0.739814	0.910125
O	-1.619661	3.538998	1.487483
H	-2.146213	3.564050	2.296182
O	3.353913	-0.171429	1.121497
H	2.433704	-0.319443	1.377630
O	-2.762767	-0.379951	1.863283
H	-3.248160	-1.060467	1.380519
H	0.851501	-1.699430	-2.540367

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	1.429982
B1	F4	1.394948
B1	O5	1.460090
B1	F2	1.392838
O5	H23	0.965414
H6	O13	0.982895
H7	O11	1.064833
H8	O19	0.965398
H9	O17	0.965272
H10	O21	0.965568
O11	H15	1.041749
O11	H12	0.969372
O13	H14	1.048507
O13	H16	1.031776
O17	H18	0.965339
O19	H20	0.966590
O21	H22	0.965282

Solvation input


CPCM Dielectric	-0.14867364Eh
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	-782.16279264	Eh
Nuclear Repulsion	660.91621041	Eh
Electronic Energy	-1443.07900306	Eh
One Electron Energy	-2387.35567259	Eh
Two Electron Energy	944.27666954	Eh
Potential Energy	-1559.38951570	Eh
Kinetic Energy	777.22672306	Eh
Virial Ratio	2.00635087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.35185	-1.76558	0.58627
y	9.76616	-7.01889	2.74727
z	7.30276	-5.87412	1.42864
μ [Debye]			8.01058

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16279264	Eh
Dispersion correction	-0.00760705	Eh
Final Single Point Energy	-782.10102094	Eh
CPCM Dielectric	-0.14867364	Eh
Nuclear Repulsion	660.91621041	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.063113	-1.015152	-0.848169
F	-1.241851	-1.686919	-1.151420
F	-0.262090	0.372878	-1.125563
F	0.245341	-1.150568	0.506780
O	1.061071	-1.532595	-1.625072
H	-1.521349	1.169413	-0.312906
H	2.304686	-0.912539	-1.515548
H	3.842796	-0.917652	1.502699
H	-1.898104	4.317172	0.979999
H	-1.909593	-0.778454	2.056288
O	3.261934	-0.466089	-1.361374
H	3.258101	0.406818	-1.784718
O	-2.280439	1.487423	0.229567
H	-1.989478	2.343477	0.755837
H	3.353241	-0.320153	-0.333226
H	-2.495930	0.731115	0.899454
O	-1.614140	3.541402	1.480062
H	-2.129172	3.573546	2.296828
O	3.361159	-0.170564	1.127472
H	2.445733	-0.311471	1.396804
O	-2.765136	-0.379908	1.858091
H	-3.242180	-1.065303	1.375290
H	0.845541	-1.677314	-2.551988

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	1.429394
B1	F4	1.396198
B1	O5	1.461203
B1	F2	1.390200
O5	H23	0.962585
H6	O13	0.985710
H7	O11	1.067432
H8	O19	0.964837
H9	O17	0.965670
H10	O21	0.964404
O11	H15	1.042460
O11	H12	0.970155
O13	H14	1.046158
O13	H16	1.033047
O17	H18	0.966125
O19	H20	0.964572
O21	H22	0.964590

Solvation input


CPCM Dielectric	-0.14837001Eh
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	-782.16285217	Eh
Nuclear Repulsion	660.88112090	Eh
Electronic Energy	-1443.04397307	Eh
One Electron Energy	-2387.28582986	Eh
Two Electron Energy	944.24185679	Eh
Potential Energy	-1559.39504145	Eh
Kinetic Energy	777.23218928	Eh
Virial Ratio	2.00634387

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.40248	-1.79986	0.60262
y	9.81026	-7.07682	2.73344
z	7.30399	-5.85877	1.44522
μ [Debye]			8.00707

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16285217	Eh
Dispersion correction	-0.00760022	Eh
Final Single Point Energy	-782.10113955	Eh
CPCM Dielectric	-0.14837001	Eh
Nuclear Repulsion	660.8811209	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.069341	-1.019290	-0.846946
F	-1.242167	-1.699540	-1.143332
F	-0.281145	0.368266	-1.118546
F	0.251823	-1.160968	0.505307
O	1.053942	-1.522116	-1.636134
H	-1.523286	1.159057	-0.314935
H	2.294850	-0.910213	-1.511909
H	3.854479	-0.920860	1.501669
H	-1.897260	4.319325	0.976764
H	-1.917022	-0.775769	2.066466
O	3.254899	-0.465779	-1.355068
H	3.255548	0.405897	-1.780959
O	-2.283066	1.482464	0.226515
H	-1.990027	2.341742	0.741101
H	3.348410	-0.319558	-0.327335
H	-2.493776	0.731018	0.905404
O	-1.605930	3.542908	1.471702
H	-2.109698	3.576995	2.295427
O	3.372701	-0.170221	1.133815
H	2.460371	-0.302219	1.418001
O	-2.771345	-0.382162	1.852352
H	-3.235359	-1.071685	1.362117
H	0.839491	-1.648736	-2.566274

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	1.429664
B1	F4	1.397071
B1	O5	1.461991
B1	F2	1.387842
O5	H23	0.962903
H6	O13	0.987434
H7	O11	1.069493
H8	O19	0.964824
H9	O17	0.965743
H10	O21	0.964696
O11	H15	1.042286
O11	H12	0.970156
O13	H14	1.043566
O13	H16	1.034389
O17	H18	0.966161
O19	H20	0.964640
O21	H22	0.964926

Solvation input


CPCM Dielectric	-0.14827188Eh
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	-782.16290916	Eh
Nuclear Repulsion	660.78587213	Eh
Electronic Energy	-1442.94878129	Eh
One Electron Energy	-2387.09420771	Eh
Two Electron Energy	944.14542642	Eh
Potential Energy	-1559.39600671	Eh
Kinetic Energy	777.23309755	Eh
Virial Ratio	2.00634277

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.45701	-1.83421	0.62281
y	9.88635	-7.14420	2.74215
z	7.28970	-5.83798	1.45172
μ [Debye]			8.04381

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16290916	Eh
Dispersion correction	-0.00759214	Eh
Final Single Point Energy	-782.10123903	Eh
CPCM Dielectric	-0.14827188	Eh
Nuclear Repulsion	660.78587213	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.078302	-1.027822	-0.846136
F	-1.240018	-1.725627	-1.138205
F	-0.311636	0.359327	-1.110141
F	0.256692	-1.173104	0.502145
O	1.046079	-1.507789	-1.649214
H	-1.528628	1.145468	-0.317407
H	2.278364	-0.901620	-1.506558
H	3.872900	-0.925848	1.501036
H	-1.895783	4.320008	0.967714
H	-1.928292	-0.765408	2.083587
O	3.243734	-0.464474	-1.345524
H	3.252837	0.405612	-1.773204
O	-2.286542	1.477248	0.223917
H	-1.987584	2.332515	0.733577
H	3.340866	-0.316977	-0.319466
H	-2.501333	0.726905	0.905281
O	-1.589479	3.547310	1.459229
H	-2.076668	3.582698	2.292293
O	3.391554	-0.170217	1.142081
H	2.482677	-0.290828	1.446041
O	-2.782860	-0.382988	1.845455
H	-3.225819	-1.080460	1.344834
H	0.834464	-1.605375	-2.586097

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	1.431197
B1	F4	1.396850
B1	O5	1.462715
B1	F2	1.386297
O5	H23	0.965429
H6	O13	0.988708
H7	O11	1.071899
H8	O19	0.965153
H9	O17	0.965646
H10	O21	0.966043
O11	H15	1.041146
O11	H12	0.969558
O13	H14	1.039524
O13	H16	1.036053
O17	H18	0.965713
O19	H20	0.965917
O21	H22	0.966075

Solvation input


CPCM Dielectric	-0.14836160Eh
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	-782.16292033	Eh
Nuclear Repulsion	660.47353391	Eh
Electronic Energy	-1442.63645425	Eh
One Electron Energy	-2386.45917983	Eh
Two Electron Energy	943.82272558	Eh
Potential Energy	-1559.39435120	Eh
Kinetic Energy	777.23143086	Eh
Virial Ratio	2.00634494

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.53918	-1.89192	0.64726
y	10.01155	-7.26168	2.74987
z	7.28810	-5.82037	1.46773
μ [Debye]			8.09193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16292033	Eh
Dispersion correction	-0.00757794	Eh
Final Single Point Energy	-782.10132351	Eh
CPCM Dielectric	-0.1483616	Eh
Nuclear Repulsion	660.47353391	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.083641	-1.033948	-0.848077
F	-1.237418	-1.745877	-1.142178
F	-0.331221	0.352333	-1.111616
F	0.254030	-1.174659	0.498100
O	1.043954	-1.500545	-1.653892
H	-1.536866	1.135404	-0.318237
H	2.273028	-0.900429	-1.506159
H	3.884840	-0.923049	1.503743
H	-1.891168	4.319796	0.962893
H	-1.935291	-0.758749	2.090610
O	3.238142	-0.460961	-1.340886
H	3.245625	0.411708	-1.761402
O	-2.289731	1.474596	0.225522
H	-1.985534	2.328776	0.729386
H	3.340355	-0.321376	-0.315330
H	-2.507636	0.727273	0.910241
O	-1.576795	3.549958	1.452999
H	-2.055739	3.583558	2.290005
O	3.401763	-0.167958	1.145747
H	2.495025	-0.288279	1.456745
O	-2.790755	-0.383561	1.844577
H	-3.222610	-1.082848	1.336471
H	0.834976	-1.582606	-2.594002

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	1.432663
B1	F4	1.394996
B1	O5	1.462368
B1	F2	1.387278
O5	H23	0.966547
H6	O13	0.988702
H7	O11	1.073262
H8	O19	0.965239
H9	O17	0.965238
H10	O21	0.965980
O11	H15	1.040046
O11	H12	0.968732
O13	H14	1.037323
O13	H16	1.036733
O17	H18	0.964933
O19	H20	0.966111
O21	H22	0.966267

Solvation input


CPCM Dielectric	-0.14854501Eh
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	-782.16289260	Eh
Nuclear Repulsion	660.14798864	Eh
Electronic Energy	-1442.31088123	Eh
One Electron Energy	-2385.78556255	Eh
Two Electron Energy	943.47468132	Eh
Potential Energy	-1559.39730181	Eh
Kinetic Energy	777.23440921	Eh
Virial Ratio	2.00634105

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.59822	-1.93260	0.66562
y	10.08352	-7.33489	2.74862
z	7.32163	-5.83332	1.48830
μ [Debye]			8.12303

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1628926	Eh
Dispersion correction	-0.00756723	Eh
Final Single Point Energy	-782.10135641	Eh
CPCM Dielectric	-0.14854501	Eh
Nuclear Repulsion	660.14798864	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.094296	-1.047076	-0.855257
F	-1.234539	-1.783677	-1.153003
F	-0.368087	0.336359	-1.121915
F	0.244942	-1.177134	0.487971
O	1.041176	-1.490686	-1.662287
H	-1.550885	1.121182	-0.319256
H	2.260687	-0.890886	-1.500617
H	3.905999	-0.921202	1.508227
H	-1.884162	4.318836	0.953462
H	-1.948282	-0.746117	2.104702
O	3.229328	-0.453756	-1.331101
H	3.240663	0.420657	-1.747287
O	-2.295755	1.471445	0.229005
H	-1.981254	2.320015	0.728533
H	3.337354	-0.316438	-0.307502
H	-2.521860	0.726083	0.914674
O	-1.553140	3.554875	1.441274
H	-2.013517	3.587041	2.288621
O	3.419908	-0.165312	1.155336
H	2.517113	-0.285462	1.478256
O	-2.805113	-0.383959	1.844186
H	-3.217133	-1.087531	1.325396
H	0.838410	-1.548689	-2.606111

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	1.435256
B1	F4	1.391495
B1	O5	1.461979
B1	F2	1.389744
O5	H23	0.967100
H6	O13	0.988992
H7	O11	1.076143
H8	O19	0.965498
H9	O17	0.964973
H10	O21	0.966016
O11	H15	1.038403
O11	H12	0.968472
O13	H14	1.033688
O13	H16	1.037704
O17	H18	0.964872
O19	H20	0.966309
O21	H22	0.966394

Solvation input


CPCM Dielectric	-0.14907561Eh
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	-782.16274442	Eh
Nuclear Repulsion	659.28743201	Eh
Electronic Energy	-1441.45017643	Eh
One Electron Energy	-2384.04604164	Eh
Two Electron Energy	942.59586521	Eh
Potential Energy	-1559.39907056	Eh
Kinetic Energy	777.23632614	Eh
Virial Ratio	2.00633838

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.72392	-2.01643	0.70748
y	10.23198	-7.46758	2.76440
z	7.41949	-5.88434	1.53515
μ [Debye]			8.23602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16274442	Eh
Dispersion correction	-0.00754131	Eh
Final Single Point Energy	-782.1013477	Eh
CPCM Dielectric	-0.14907561	Eh
Nuclear Repulsion	659.28743201	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.091605	-1.044333	-0.857998
F	-1.236637	-1.772609	-1.158925
F	-0.356465	0.338785	-1.128724
F	0.239325	-1.172825	0.487253
O	1.044522	-1.497780	-1.657250
H	-1.550267	1.126977	-0.319163
H	2.266562	-0.893168	-1.501294
H	3.900835	-0.917583	1.509700
H	-1.881104	4.317536	0.956720
H	-1.944331	-0.750764	2.098708
O	3.233241	-0.452843	-1.334232
H	3.240737	0.422339	-1.749710
O	-2.294923	1.473484	0.230334
H	-1.981624	2.322860	0.732622
H	3.340302	-0.315411	-0.310186
H	-2.519613	0.727041	0.914039
O	-1.557611	3.551975	1.446265
H	-2.025032	3.584807	2.289181
O	3.413439	-0.164443	1.153248
H	2.509468	-0.289993	1.469042
O	-2.800822	-0.383461	1.848253
H	-3.222440	-1.084035	1.335596
H	0.841574	-1.567984	-2.598184

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	1.434036
B1	F4	1.391303
B1	O5	1.461233
B1	F2	1.389979
O5	H23	0.965129
H6	O13	0.988194
H7	O11	1.075297
H8	O19	0.965315
H9	O17	0.964565
H10	O21	0.964995
O11	H15	1.038759
O11	H12	0.968825
O13	H14	1.035321
O13	H16	1.036878
O17	H18	0.964400
O19	H20	0.965739
O21	H22	0.965082

Solvation input


CPCM Dielectric	-0.14908670Eh
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	-782.16277807	Eh
Nuclear Repulsion	659.37011768	Eh
Electronic Energy	-1441.53289576	Eh
One Electron Energy	-2384.21408097	Eh
Two Electron Energy	942.68118521	Eh
Potential Energy	-1559.40693267	Eh
Kinetic Energy	777.24415460	Eh
Virial Ratio	2.00632829

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.70487	-2.00248	0.70239
y	10.18641	-7.42224	2.76417
z	7.44551	-5.90898	1.53653
μ [Debye]			8.23438

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16277807	Eh
Dispersion correction	-0.00754364	Eh
Final Single Point Energy	-782.1013698	Eh
CPCM Dielectric	-0.1490867	Eh
Nuclear Repulsion	659.37011768	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.095737	-1.048527	-0.863402
F	-1.238546	-1.780371	-1.165006
F	-0.366344	0.332973	-1.136235
F	0.233298	-1.175355	0.482001
O	1.044035	-1.497281	-1.660782
H	-1.555335	1.124362	-0.320650
H	2.264967	-0.892238	-1.498966
H	3.907904	-0.913871	1.512292
H	-1.877490	4.316727	0.954845
H	-1.949190	-0.746814	2.106824
O	3.231076	-0.448644	-1.331810
H	3.235759	0.428391	-1.744049
O	-2.297477	1.472761	0.231414
H	-1.980104	2.321528	0.731431
H	3.340978	-0.315043	-0.307663
H	-2.521896	0.727263	0.916291
O	-1.549757	3.551498	1.442381
H	-2.009645	3.585772	2.290002
O	3.417429	-0.162251	1.157169
H	2.515467	-0.288383	1.478555
O	-2.805876	-0.383932	1.849083
H	-3.219907	-1.087465	1.333774
H	0.844013	-1.562520	-2.602190

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	1.433948
B1	F4	1.390848
B1	O5	1.461600
B1	F2	1.390170
O5	H23	0.964632
H6	O13	0.988398
H7	O11	1.076143
H8	O19	0.965200
H9	O17	0.964715
H10	O21	0.965414
O11	H15	1.038655
O11	H12	0.969099
O13	H14	1.034963
O13	H16	1.036913
O17	H18	0.964952
O19	H20	0.965781
O21	H22	0.965362

Solvation input


CPCM Dielectric	-0.14931119Eh
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	-782.16270130	Eh
Nuclear Repulsion	658.98329183	Eh
Electronic Energy	-1441.14599314	Eh
One Electron Energy	-2383.45600976	Eh
Two Electron Energy	942.31001662	Eh
Potential Energy	-1559.40322273	Eh
Kinetic Energy	777.24052143	Eh
Virial Ratio	2.00633289

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.76039	-2.03309	0.72729
y	10.23123	-7.45215	2.77908
z	7.50781	-5.94086	1.56695
μ [Debye]			8.31738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1627013	Eh
Dispersion correction	-0.0075315	Eh
Final Single Point Energy	-782.10137314	Eh
CPCM Dielectric	-0.14931119	Eh
Nuclear Repulsion	658.98329183	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF55_orca
B	-0.095737	-1.048527	-0.863402
F	-1.238546	-1.780371	-1.165006
F	-0.366344	0.332973	-1.136235
F	0.233298	-1.175355	0.482001
O	1.044035	-1.497281	-1.660782
H	-1.555335	1.124362	-0.320650
H	2.264967	-0.892238	-1.498966
H	3.907904	-0.913871	1.512292
H	-1.877490	4.316727	0.954845
H	-1.949190	-0.746814	2.106824
O	3.231076	-0.448644	-1.331810
H	3.235759	0.428391	-1.744049
O	-2.297477	1.472761	0.231414
H	-1.980104	2.321528	0.731431
H	3.340978	-0.315043	-0.307663
H	-2.521896	0.727263	0.916291
O	-1.549757	3.551498	1.442381
H	-2.009645	3.585772	2.290002
O	3.417429	-0.162251	1.157169
H	2.515467	-0.288383	1.478555
O	-2.805876	-0.383932	1.849083
H	-3.219907	-1.087465	1.333774
H	0.844013	-1.562520	-2.602190

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	1.433948
B1	F4	1.390848
B1	O5	1.461600
B1	F2	1.390170
O5	H23	0.964632
H6	O13	0.988398
H7	O11	1.076143
H8	O19	0.965200
H9	O17	0.964715
H10	O21	0.965414
O11	H15	1.038655
O11	H12	0.969099
O13	H14	1.034963
O13	H16	1.036913
O17	H18	0.964952
O19	H20	0.965781
O21	H22	0.965362

Solvation input


CPCM Dielectric	-0.14931071Eh
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	-782.16271057	Eh
Nuclear Repulsion	658.98329183	Eh
Electronic Energy	-1441.14600240	Eh
One Electron Energy	-2383.45635350	Eh
Two Electron Energy	942.31035110	Eh
Potential Energy	-1559.40378055	Eh
Kinetic Energy	777.24106998	Eh
Virial Ratio	2.00633219

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	2.76039	-2.03310	0.72729
y	10.23123	-7.45229	2.77894
z	7.50781	-5.94088	1.56694
μ [Debye]			8.31706

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16271057	Eh
Dispersion correction	-0.0075315	Eh
Final Single Point Energy	-782.1013824	Eh
CPCM Dielectric	-0.14931071	Eh
Nuclear Repulsion	658.98329183	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498296
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 )
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