/6H2O/6Agua-BF3/basicity/water CONF83

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.481666	-0.159683	-0.254554
F	0.412097	-1.436394	-0.821590
F	-0.461248	0.663944	-0.901361
F	0.188343	-0.242670	1.112104
O	1.811787	0.442566	-0.380831
H	-2.235337	0.814464	-0.612158
H	2.892268	-0.227907	0.093329
H	3.266201	-3.714924	-0.274640
H	-4.022206	3.570115	-1.227199
H	-1.622742	0.110260	2.072514
O	3.743546	-0.818328	0.410917
H	3.665737	-0.971522	1.365111
O	-3.101952	0.965365	-0.182501
H	-3.313332	1.989716	-0.270759
H	3.610835	-1.729300	-0.059761
H	-2.942329	0.725924	0.823007
O	-3.581432	3.400853	-0.387326
H	-4.217334	3.661246	0.288315
O	3.259574	-2.945387	-0.852058
H	2.332177	-2.807377	-1.076046
O	-2.560621	0.332512	2.173060
H	-2.994747	-0.499983	2.395980
H	2.020683	0.716143	-1.283244

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	1.400243
B1	O5	1.465562
B1	F2	1.398700
B1	F3	1.409187
O5	H23	0.965832
H6	O13	0.978978
H7	O11	1.083574
H8	O19	0.962103
H9	O17	0.963493
H10	O21	0.969083
O11	H12	0.969541
O11	H15	1.033934
O13	H14	1.049650
O13	H16	1.045877
O17	H18	0.963674
O19	H20	0.963993
O21	H22	0.964990

Solvation input


CPCM Dielectric	-0.14474548Eh
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	-782.16430622	Eh
Nuclear Repulsion	649.44666265	Eh
Electronic Energy	-1431.61096888	Eh
One Electron Energy	-2364.71797655	Eh
Two Electron Energy	933.10700767	Eh
Potential Energy	-1559.40808477	Eh
Kinetic Energy	777.24377855	Eh
Virial Ratio	2.00633074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.71075	2.15039	-1.56036
y	2.48482	-2.41698	0.06784
z	2.84673	-1.93462	0.91211
μ [Debye]			4.59726

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16430622	Eh
Dispersion correction	-0.00750253	Eh
Final Single Point Energy	-782.09970189	Eh
CPCM Dielectric	-0.14474548	Eh
Nuclear Repulsion	649.44666265	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.484387	-0.157125	-0.250866
F	0.414139	-1.433393	-0.818771
F	-0.464406	0.664659	-0.894820
F	0.198261	-0.241493	1.116733
O	1.812384	0.449196	-0.381659
H	-2.228161	0.824855	-0.611042
H	2.889293	-0.228498	0.093840
H	3.264587	-3.719274	-0.262974
H	-4.022457	3.569840	-1.230685
H	-1.630826	0.118012	2.085195
O	3.743204	-0.819584	0.403219
H	3.673449	-0.970015	1.358629
O	-3.098492	0.968468	-0.186524
H	-3.313083	1.992198	-0.257461
H	3.608866	-1.732738	-0.063753
H	-2.949566	0.708865	0.814944
O	-3.583290	3.404988	-0.387355
H	-4.224799	3.665796	0.284437
O	3.268189	-2.954795	-0.850710
H	2.342146	-2.821226	-1.090003
O	-2.570665	0.333192	2.172984
H	-2.998396	-0.503519	2.392486
H	2.016839	0.721200	-1.285534

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	1.399755
B1	O5	1.465711
B1	F2	1.398682
B1	F3	1.410749
O5	H23	0.965804
H6	O13	0.978936
H7	O11	1.083634
H8	O19	0.964300
H9	O17	0.965013
H10	O21	0.968146
O11	H12	0.969692
O11	H15	1.034389
O13	H14	1.048382
O13	H16	1.045232
O17	H18	0.964810
O19	H20	0.965742
O21	H22	0.964998

Solvation input


CPCM Dielectric	-0.14486746Eh
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	-782.16426488	Eh
Nuclear Repulsion	649.02002854	Eh
Electronic Energy	-1431.18429342	Eh
One Electron Energy	-2363.89401232	Eh
Two Electron Energy	932.70971890	Eh
Potential Energy	-1559.39847674	Eh
Kinetic Energy	777.23421185	Eh
Virial Ratio	2.00634307

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.74166	2.17399	-1.56768
y	2.45928	-2.41598	0.04329
z	2.81898	-1.90322	0.91577
μ [Debye]			4.61609

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16426488	Eh
Dispersion correction	-0.00749085	Eh
Final Single Point Energy	-782.09982688	Eh
CPCM Dielectric	-0.14486746	Eh
Nuclear Repulsion	649.02002854	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.489339	-0.152885	-0.241801
F	0.418647	-1.428169	-0.811212
F	-0.471768	0.664277	-0.880811
F	0.216627	-0.238624	1.127268
O	1.812798	0.461991	-0.383446
H	-2.213660	0.832148	-0.604702
H	2.890961	-0.224461	0.084827
H	3.264062	-3.727583	-0.237475
H	-4.025016	3.576676	-1.233542
H	-1.651607	0.128233	2.117500
O	3.742156	-0.823021	0.387149
H	3.680239	-0.968099	1.344149
O	-3.087831	0.975188	-0.186969
H	-3.308830	1.993923	-0.263830
H	3.606331	-1.739436	-0.075052
H	-2.945898	0.719982	0.814192
O	-3.591015	3.412816	-0.385115
H	-4.244929	3.666254	0.279968
O	3.287745	-2.975788	-0.846873
H	2.365675	-2.853017	-1.117620
O	-2.595866	0.328361	2.180275
H	-3.013603	-0.520514	2.373806
H	2.006997	0.731305	-1.290363

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	1.398597
B1	O5	1.466179
B1	F2	1.398419
B1	F3	1.414148
O5	H23	0.965786
H6	O13	0.979355
H7	O11	1.083608
H8	O19	0.968051
H9	O17	0.966972
H10	O21	0.967273
O11	H12	0.969913
O11	H15	1.035323
O13	H14	1.045260
O13	H16	1.042880
O17	H18	0.966525
O19	H20	0.968808
O21	H22	0.965685

Solvation input


CPCM Dielectric	-0.14506269Eh
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	-782.16405948	Eh
Nuclear Repulsion	648.06091436	Eh
Electronic Energy	-1430.22497384	Eh
One Electron Energy	-2362.00678083	Eh
Two Electron Energy	931.78180699	Eh
Potential Energy	-1559.36538118	Eh
Kinetic Energy	777.20132170	Eh
Virial Ratio	2.00638540

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.78966	2.22361	-1.56605
y	2.43195	-2.41341	0.01853
z	2.71903	-1.84914	0.86989
μ [Debye]			4.55369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16405948	Eh
Dispersion correction	-0.0074659	Eh
Final Single Point Energy	-782.09999249	Eh
CPCM Dielectric	-0.14506269	Eh
Nuclear Repulsion	648.06091436	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.493201	-0.148975	-0.231390
F	0.423863	-1.423850	-0.799950
F	-0.477815	0.662896	-0.869756
F	0.229016	-0.230833	1.137694
O	1.811909	0.474011	-0.385537
H	-2.187597	0.849069	-0.591572
H	2.894942	-0.221787	0.067154
H	3.275954	-3.735106	-0.213046
H	-4.027413	3.583882	-1.236389
H	-1.680230	0.140529	2.159550
O	3.740862	-0.827361	0.366547
H	3.684423	-0.967362	1.324610
O	-3.071349	0.985871	-0.188342
H	-3.301358	1.999527	-0.263481
H	3.606996	-1.746948	-0.091823
H	-2.948342	0.725689	0.812175
O	-3.601151	3.424475	-0.383152
H	-4.269759	3.666632	0.271965
O	3.312062	-2.999701	-0.842600
H	2.395368	-2.893842	-1.139219
O	-2.630682	0.322483	2.189431
H	-3.037443	-0.539240	2.353223
H	1.996055	0.739447	-1.295768

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	1.396741
B1	O5	1.466582
B1	F2	1.397632
B1	F3	1.417575
O5	H23	0.965860
H6	O13	0.980983
H7	O11	1.082560
H8	O19	0.968743
H9	O17	0.967018
H10	O21	0.968173
O11	H12	0.969882
O11	H15	1.036177
O13	H14	1.042137
O13	H16	1.041086
O17	H18	0.966879
O19	H20	0.969287
O21	H22	0.966876

Solvation input


CPCM Dielectric	-0.14530006Eh
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	-782.16381424	Eh
Nuclear Repulsion	646.99443143	Eh
Electronic Energy	-1429.15824567	Eh
One Electron Energy	-2359.91015665	Eh
Two Electron Energy	930.75191098	Eh
Potential Energy	-1559.35842128	Eh
Kinetic Energy	777.19460704	Eh
Virial Ratio	2.00639377

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81940	2.27545	-1.54395
y	2.39344	-2.41762	-0.02418
z	2.62060	-1.78705	0.83355
μ [Debye]			4.46024

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16381424	Eh
Dispersion correction	-0.00743684	Eh
Final Single Point Energy	-782.10013643	Eh
CPCM Dielectric	-0.14530006	Eh
Nuclear Repulsion	646.99443143	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.494457	-0.143695	-0.222990
F	0.428999	-1.420166	-0.785139
F	-0.482967	0.661824	-0.867474
F	0.232348	-0.214046	1.144477
O	1.808979	0.484922	-0.389067
H	-2.147269	0.873501	-0.567930
H	2.893248	-0.227797	0.047072
H	3.308047	-3.743673	-0.191658
H	-4.031361	3.593865	-1.238704
H	-1.724200	0.144427	2.209045
O	3.740407	-0.831425	0.337964
H	3.696885	-0.965236	1.297630
O	-3.045363	1.001633	-0.186804
H	-3.287776	2.008652	-0.263839
H	3.611432	-1.756255	-0.112708
H	-2.950047	0.738891	0.814362
O	-3.615877	3.439860	-0.380457
H	-4.301516	3.663918	0.262679
O	3.342754	-3.026273	-0.837905
H	2.431123	-2.945680	-1.149948
O	-2.677428	0.314198	2.202835
H	-3.078651	-0.556417	2.331496
H	1.985257	0.744429	-1.302626

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	1.394136
B1	O5	1.466530
B1	F2	1.396307
B1	F3	1.421119
O5	H23	0.965923
H6	O13	0.983996
H7	O11	1.080122
H8	O19	0.966179
H9	O17	0.965884
H10	O21	0.968248
O11	H12	0.969927
O11	H15	1.036846
O13	H14	1.038646
O13	H16	1.039448
O17	H18	0.966399
O19	H20	0.966921
O21	H22	0.967215

Solvation input


CPCM Dielectric	-0.14562958Eh
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	-782.16358343	Eh
Nuclear Repulsion	645.81105478	Eh
Electronic Energy	-1427.97463820	Eh
One Electron Energy	-2357.56941413	Eh
Two Electron Energy	929.59477592	Eh
Potential Energy	-1559.37319208	Eh
Kinetic Energy	777.20960865	Eh
Virial Ratio	2.00637405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.81768	2.32773	-1.48995
y	2.32324	-2.42069	-0.09746
z	2.55280	-1.73918	0.81362
μ [Debye]			4.32211

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16358343	Eh
Dispersion correction	-0.00740277	Eh
Final Single Point Energy	-782.10029601	Eh
CPCM Dielectric	-0.14562958	Eh
Nuclear Repulsion	645.81105478	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.490703	-0.140902	-0.223947
F	0.425961	-1.419714	-0.778843
F	-0.482813	0.663953	-0.877504
F	0.221353	-0.200671	1.141604
O	1.806299	0.483558	-0.391800
H	-2.122495	0.889637	-0.551096
H	2.896653	-0.231785	0.032513
H	3.333485	-3.746290	-0.180443
H	-4.033209	3.598031	-1.238690
H	-1.752325	0.131948	2.226241
O	3.742999	-0.832681	0.324141
H	3.702607	-0.962882	1.284048
O	-3.028557	1.011947	-0.183079
H	-3.276944	2.016278	-0.258534
H	3.617423	-1.760125	-0.122000
H	-2.951674	0.743232	0.817561
O	-3.623871	3.448027	-0.378044
H	-4.316518	3.660276	0.259541
O	3.360287	-3.037480	-0.833387
H	2.451187	-2.972462	-1.151486
O	-2.701224	0.310195	2.208968
H	-3.109906	-0.554767	2.330020
H	1.982066	0.742131	-1.305488

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	1.393144
B1	O5	1.465919
B1	F2	1.395515
B1	F3	1.422203
O5	H23	0.965702
H6	O13	0.985568
H7	O11	1.078158
H8	O19	0.964088
H9	O17	0.964764
H10	O21	0.965650
O11	H12	0.969539
O11	H15	1.036804
O13	H14	1.037338
O13	H16	1.038941
O17	H18	0.965051
O19	H20	0.965338
O21	H22	0.964279

Solvation input


CPCM Dielectric	-0.14575890Eh
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	-782.16348919	Eh
Nuclear Repulsion	645.31023521	Eh
Electronic Energy	-1427.47372440	Eh
One Electron Energy	-2356.56898248	Eh
Two Electron Energy	929.09525808	Eh
Potential Energy	-1559.39408250	Eh
Kinetic Energy	777.23059331	Eh
Virial Ratio	2.00634676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.77536	2.32526	-1.45010
y	2.27212	-2.41658	-0.14447
z	2.57268	-1.74953	0.82315
μ [Debye]			4.25419

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16348919	Eh
Dispersion correction	-0.00738622	Eh
Final Single Point Energy	-782.1003896	Eh
CPCM Dielectric	-0.1457589	Eh
Nuclear Repulsion	645.31023521	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.484908	-0.136706	-0.229253
F	0.415114	-1.417813	-0.777270
F	-0.481364	0.671715	-0.889984
F	0.208761	-0.187774	1.135362
O	1.804248	0.478396	-0.396236
H	-2.106783	0.900461	-0.539239
H	2.894651	-0.240967	0.027078
H	3.353312	-3.747996	-0.167432
H	-4.033396	3.599628	-1.238599
H	-1.772983	0.127988	2.246315
O	3.747482	-0.832636	0.312938
H	3.715421	-0.960073	1.273683
O	-3.015943	1.020841	-0.177753
H	-3.267320	2.023674	-0.253468
H	3.624687	-1.763043	-0.128098
H	-2.950523	0.748240	0.822004
O	-3.629005	3.453572	-0.375237
H	-4.327527	3.655078	0.258639
O	3.375398	-3.045970	-0.828235
H	2.468378	-2.991680	-1.154156
O	-2.722644	0.305845	2.214245
H	-3.135088	-0.559196	2.324264
H	1.981712	0.737867	-1.309279

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	1.393212
B1	O5	1.465228
B1	F2	1.395145
B1	F3	1.422600
O5	H23	0.965643
H6	O13	0.985766
H7	O11	1.076619
H8	O19	0.964359
H9	O17	0.964499
H10	O21	0.966705
O11	H12	0.969690
O11	H15	1.036942
O13	H14	1.036628
O13	H16	1.038318
O17	H18	0.964539
O19	H20	0.965328
O21	H22	0.964630

Solvation input


CPCM Dielectric	-0.14600069Eh
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	-782.16339409	Eh
Nuclear Repulsion	644.76352894	Eh
Electronic Energy	-1426.92692304	Eh
One Electron Energy	-2355.51080019	Eh
Two Electron Energy	928.58387716	Eh
Potential Energy	-1559.40033025	Eh
Kinetic Energy	777.23693615	Eh
Virial Ratio	2.00633842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.70815	2.30201	-1.40614
y	2.20669	-2.39224	-0.18556
z	2.62661	-1.78363	0.84298
μ [Debye]			4.19379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16339409	Eh
Dispersion correction	-0.00737021	Eh
Final Single Point Energy	-782.10045634	Eh
CPCM Dielectric	-0.14600069	Eh
Nuclear Repulsion	644.76352894	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.475852	-0.128362	-0.238712
F	0.388178	-1.410887	-0.780463
F	-0.476378	0.693015	-0.904207
F	0.193017	-0.170445	1.125668
O	1.803984	0.466396	-0.404630
H	-2.091032	0.914143	-0.526561
H	2.899384	-0.251000	0.017561
H	3.382488	-3.753355	-0.153419
H	-4.031662	3.598130	-1.238252
H	-1.800839	0.117135	2.265759
O	3.756359	-0.834601	0.301220
H	3.731337	-0.955083	1.263109
O	-3.001960	1.031986	-0.169840
H	-3.256599	2.033867	-0.244132
H	3.633987	-1.769399	-0.131686
H	-2.949882	0.750700	0.828038
O	-3.634472	3.458903	-0.370088
H	-4.342349	3.645724	0.258136
O	3.396739	-3.056763	-0.820700
H	2.491736	-3.016066	-1.153550
O	-2.748250	0.302656	2.220201
H	-3.170860	-0.558575	2.322752
H	1.982727	0.731334	-1.315933

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	1.394023
B1	O5	1.464650
B1	F2	1.395009
B1	F3	1.422774
O5	H23	0.965720
H6	O13	0.985356
H7	O11	1.074923
H8	O19	0.964732
H9	O17	0.964807
H10	O21	0.966479
O11	H12	0.969728
O11	H15	1.037415
O13	H14	1.036400
O13	H16	1.038072
O17	H18	0.964706
O19	H20	0.965130
O21	H22	0.964798

Solvation input


CPCM Dielectric	-0.14643554Eh
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	-782.16316576	Eh
Nuclear Repulsion	643.94487329	Eh
Electronic Energy	-1426.10803905	Eh
One Electron Energy	-2353.93235590	Eh
Two Electron Energy	927.82431685	Eh
Potential Energy	-1559.40368213	Eh
Kinetic Energy	777.24051637	Eh
Virial Ratio	2.00633350

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.60600	2.24858	-1.35742
y	2.08212	-2.32997	-0.24785
z	2.71115	-1.83978	0.87137
μ [Debye]			4.14813

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16316576	Eh
Dispersion correction	-0.00734645	Eh
Final Single Point Energy	-782.10051277	Eh
CPCM Dielectric	-0.14643554	Eh
Nuclear Repulsion	643.94487329	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.473039	-0.122539	-0.241590
F	0.370914	-1.403364	-0.785319
F	-0.473366	0.709960	-0.901871
F	0.193518	-0.164862	1.123771
O	1.806057	0.460520	-0.409764
H	-2.088435	0.920043	-0.524632
H	2.902423	-0.256178	0.014545
H	3.393769	-3.759126	-0.148663
H	-4.033346	3.595530	-1.237828
H	-1.812434	0.113569	2.274572
O	3.761174	-0.836664	0.297393
H	3.738522	-0.955089	1.259485
O	-2.999695	1.035169	-0.168131
H	-3.256898	2.036888	-0.241436
H	3.641760	-1.772895	-0.134468
H	-2.950976	0.750575	0.829085
O	-3.636764	3.459167	-0.368811
H	-4.346363	3.642843	0.257990
O	3.407137	-3.062640	-0.816535
H	2.502748	-3.026496	-1.152339
O	-2.759104	0.302517	2.221155
H	-3.185564	-0.556864	2.323936
H	1.983366	0.729374	-1.320275

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	1.394322
B1	O5	1.464642
B1	F2	1.395200
B1	F3	1.422922
O5	H23	0.965790
H6	O13	0.985262
H7	O11	1.074440
H8	O19	0.965052
H9	O17	0.964916
H10	O21	0.966819
O11	H12	0.969618
O11	H15	1.037927
O13	H14	1.036807
O13	H16	1.038175
O17	H18	0.964441
O19	H20	0.965396
O21	H22	0.964867

Solvation input


CPCM Dielectric	-0.14659761Eh
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	-782.16299148	Eh
Nuclear Repulsion	643.48574318	Eh
Electronic Energy	-1425.64873466	Eh
One Electron Energy	-2353.05224819	Eh
Two Electron Energy	927.40351353	Eh
Potential Energy	-1559.39928848	Eh
Kinetic Energy	777.23629700	Eh
Virial Ratio	2.00633873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57268	2.22738	-1.34530
y	2.00414	-2.28142	-0.27727
z	2.73101	-1.85037	0.88065
μ [Debye]			4.14730

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16299148	Eh
Dispersion correction	-0.00733288	Eh
Final Single Point Energy	-782.10052694	Eh
CPCM Dielectric	-0.14659761	Eh
Nuclear Repulsion	643.48574318	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF83_orca
B	0.473039	-0.122539	-0.241590
F	0.370914	-1.403364	-0.785319
F	-0.473366	0.709960	-0.901871
F	0.193518	-0.164862	1.123771
O	1.806057	0.460520	-0.409764
H	-2.088435	0.920043	-0.524632
H	2.902423	-0.256178	0.014545
H	3.393769	-3.759126	-0.148663
H	-4.033346	3.595530	-1.237828
H	-1.812434	0.113569	2.274572
O	3.761174	-0.836664	0.297393
H	3.738522	-0.955089	1.259485
O	-2.999695	1.035169	-0.168131
H	-3.256898	2.036888	-0.241436
H	3.641760	-1.772895	-0.134468
H	-2.950976	0.750575	0.829085
O	-3.636764	3.459167	-0.368811
H	-4.346363	3.642843	0.257990
O	3.407137	-3.062640	-0.816535
H	2.502748	-3.026496	-1.152339
O	-2.759104	0.302517	2.221155
H	-3.185564	-0.556864	2.323936
H	1.983366	0.729374	-1.320275

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	1.394322
B1	O5	1.464642
B1	F2	1.395200
B1	F3	1.422922
O5	H23	0.965790
H6	O13	0.985262
H7	O11	1.074440
H8	O19	0.965052
H9	O17	0.964916
H10	O21	0.966819
O11	H12	0.969618
O11	H15	1.037927
O13	H14	1.036807
O13	H16	1.038175
O17	H18	0.964441
O19	H20	0.965396
O21	H22	0.964867

Solvation input


CPCM Dielectric	-0.14659798Eh
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	-782.16301535	Eh
Nuclear Repulsion	643.48574318	Eh
Electronic Energy	-1425.64875853	Eh
One Electron Energy	-2353.05370611	Eh
Two Electron Energy	927.40494758	Eh
Potential Energy	-1559.40076957	Eh
Kinetic Energy	777.23775422	Eh
Virial Ratio	2.00633688

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-3.57268	2.22742	-1.34526
y	2.00414	-2.28137	-0.27722
z	2.73101	-1.85035	0.88066
μ [Debye]			4.14722

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16301535	Eh
Dispersion correction	-0.00733288	Eh
Final Single Point Energy	-782.10055082	Eh
CPCM Dielectric	-0.14659798	Eh
Nuclear Repulsion	643.48574318	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF83_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498344
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