/6H2O/6Agua-BF3/water CONF97

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.517747	0.926601	0.222189
F	-1.584219	0.727417	1.083284
F	-0.356909	2.270951	-0.079874
F	0.662297	0.430380	0.794797
O	-0.823933	0.190245	-1.045923
H	-0.802023	-0.851278	-0.962998
H	-0.282131	0.488015	-1.875214
H	2.530633	2.480067	-1.374490
H	-1.089921	-3.898972	1.729333
H	-0.479064	-0.805912	3.568491
O	0.510615	0.941896	-3.041439
H	1.377436	1.219365	-2.652820
O	-0.789870	-2.296094	-0.841482
H	-1.040259	-2.560915	0.087275
H	0.103059	1.758902	-3.351807
H	0.127953	-2.575314	-0.940134
O	-1.425193	-3.002394	1.626508
H	-0.857292	-2.453763	2.214023
O	2.793856	1.670798	-1.825974
H	2.854819	1.020127	-1.118320
O	0.152271	-1.419919	3.173268
H	0.580943	-0.896412	2.481284

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.385107
B1	F3	1.387223
B1	O5	1.498025
B1	F4	1.402362
O5	H7	1.034379
O5	H6	1.045049
H8	O19	0.963349
H9	O17	0.962721
H10	O21	0.965293
O11	H12	0.989643
O11	H15	0.964328
O13	H14	0.997705
O13	H16	0.964414
O17	H18	0.984216
O19	H20	0.963257
O21	H22	0.967813

Solvation input


CPCM Dielectric	-0.07106064Eh
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	-781.72527296	Eh
Nuclear Repulsion	661.23306744	Eh
Electronic Energy	-1442.95834039	Eh
One Electron Energy	-2401.72034709	Eh
Two Electron Energy	958.76200670	Eh
Potential Energy	-1558.65221936	Eh
Kinetic Energy	776.92694641	Eh
Virial Ratio	2.00617603

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31495	-3.23911	2.07584
y	-10.81278	10.02932	-0.78345
z	-4.05909	3.66270	-0.39638
μ [Debye]			5.72894

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72527296	Eh
Dispersion correction	-0.00777198	Eh
Final Single Point Energy	-781.6636086	Eh
CPCM Dielectric	-0.07106064	Eh
Nuclear Repulsion	661.23306744	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.518737	0.925553	0.221012
F	-1.584203	0.725109	1.084664
F	-0.360594	2.269980	-0.081506
F	0.662454	0.430679	0.792543
O	-0.825268	0.188934	-1.047595
H	-0.807025	-0.852653	-0.964952
H	-0.278717	0.484102	-1.874915
H	2.531672	2.478144	-1.369522
H	-1.089586	-3.895835	1.730057
H	-0.468125	-0.814136	3.579571
O	0.510307	0.941232	-3.041808
H	1.375590	1.217436	-2.649927
O	-0.791195	-2.297979	-0.843417
H	-1.038056	-2.559990	0.086669
H	0.102936	1.759181	-3.349182
H	0.125825	-2.577618	-0.945180
O	-1.425778	-3.000060	1.623957
H	-0.858459	-2.448568	2.208872
O	2.793641	1.668085	-1.820741
H	2.855781	1.018038	-1.112200
O	0.161457	-1.415851	3.166712
H	0.571400	-0.879986	2.476862

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386106
B1	F3	1.387087
B1	O5	1.498644
B1	F4	1.402412
O5	H7	1.034553
O5	H6	1.045020
H8	O19	0.963547
H9	O17	0.962650
H10	O21	0.963788
O11	H12	0.989229
O11	H15	0.964090
O13	H14	0.997321
O13	H16	0.964095
O17	H18	0.983931
O19	H20	0.963563
O21	H22	0.964934

Solvation input


CPCM Dielectric	-0.07098089Eh
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	-781.72539501	Eh
Nuclear Repulsion	661.37770762	Eh
Electronic Energy	-1443.10310263	Eh
One Electron Energy	-2401.99711155	Eh
Two Electron Energy	958.89400892	Eh
Potential Energy	-1558.65675672	Eh
Kinetic Energy	776.93136171	Eh
Virial Ratio	2.00617047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.31780	-3.25192	2.06588
y	-10.80233	10.02353	-0.77881
z	-4.03743	3.65857	-0.37886
μ [Debye]			5.69382

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72539501	Eh
Dispersion correction	-0.00777607	Eh
Final Single Point Energy	-781.66371096	Eh
CPCM Dielectric	-0.07098089	Eh
Nuclear Repulsion	661.37770762	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.522598	0.923134	0.217381
F	-1.582360	0.714257	1.089340
F	-0.377508	2.268315	-0.085883
F	0.665349	0.435540	0.781777
O	-0.832529	0.185121	-1.050849
H	-0.817761	-0.856368	-0.969223
H	-0.282560	0.478912	-1.877101
H	2.534355	2.471108	-1.351473
H	-1.094426	-3.885442	1.729746
H	-0.436247	-0.831673	3.613277
O	0.513134	0.935447	-3.038467
H	1.374822	1.210123	-2.639942
O	-0.797817	-2.303371	-0.852873
H	-1.037743	-2.565236	0.078802
H	0.106210	1.754978	-3.341703
H	0.117372	-2.584195	-0.963738
O	-1.424841	-2.988088	1.618927
H	-0.847723	-2.437131	2.192732
O	2.794646	1.659084	-1.800579
H	2.855511	1.010924	-1.089798
O	0.189545	-1.400385	3.150183
H	0.548490	-0.831236	2.459423

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388178
B1	F3	1.386554
B1	O5	1.499709
B1	F4	1.402679
O5	H7	1.035119
O5	H6	1.044787
H8	O19	0.963759
H9	O17	0.962652
H10	O21	0.964108
O11	H12	0.988319
O11	H15	0.963935
O13	H14	0.997074
O13	H16	0.963703
O17	H18	0.982787
O19	H20	0.963860
O21	H22	0.964324

Solvation input


CPCM Dielectric	-0.07081403Eh
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	-781.72564811	Eh
Nuclear Repulsion	661.82905224	Eh
Electronic Energy	-1443.55470035	Eh
One Electron Energy	-2402.90116328	Eh
Two Electron Energy	959.34646293	Eh
Potential Energy	-1558.65484537	Eh
Kinetic Energy	776.92919726	Eh
Virial Ratio	2.00617360

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.32830	-3.29851	2.02979
y	-10.78225	10.00640	-0.77585
z	-3.98472	3.63265	-0.35207
μ [Debye]			5.59540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72564811	Eh
Dispersion correction	-0.00778618	Eh
Final Single Point Energy	-781.66383976	Eh
CPCM Dielectric	-0.07081403	Eh
Nuclear Repulsion	661.82905224	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.528142	0.919234	0.213460
F	-1.582397	0.704989	1.090755
F	-0.391176	2.264913	-0.089234
F	0.665575	0.437105	0.771972
O	-0.839440	0.180806	-1.054146
H	-0.825246	-0.860404	-0.973716
H	-0.285513	0.473178	-1.878463
H	2.533651	2.464540	-1.332746
H	-1.094058	-3.875305	1.733551
H	-0.404889	-0.845492	3.638306
O	0.517101	0.931021	-3.033903
H	1.377161	1.202677	-2.630186
O	-0.807961	-2.308394	-0.863934
H	-1.041759	-2.566034	0.070606
H	0.112799	1.752517	-3.335941
H	0.106583	-2.589414	-0.980921
O	-1.420222	-2.977258	1.615188
H	-0.840056	-2.423980	2.182815
O	2.794557	1.651720	-1.779683
H	2.850577	1.004494	-1.067967
O	0.215854	-1.386717	3.133559
H	0.532317	-0.790355	2.440574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.388165
B1	F3	1.386086
B1	O5	1.499669
B1	F4	1.403333
O5	H7	1.035285
O5	H6	1.044408
H8	O19	0.963588
H9	O17	0.962747
H10	O21	0.965927
O11	H12	0.988174
O11	H15	0.964128
O13	H14	0.997199
O13	H16	0.963872
O17	H18	0.982298
O19	H20	0.963628
O21	H22	0.967484

Solvation input


CPCM Dielectric	-0.07058088Eh
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	-781.72591539	Eh
Nuclear Repulsion	662.41585427	Eh
Electronic Energy	-1444.14176966	Eh
One Electron Energy	-2404.07493047	Eh
Two Electron Energy	959.93316080	Eh
Potential Energy	-1558.64681685	Eh
Kinetic Energy	776.92090146	Eh
Virial Ratio	2.00618469

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.34780	-3.35041	1.99739
y	-10.74970	9.98147	-0.76823
z	-3.93039	3.60726	-0.32313
μ [Debye]			5.50120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72591539	Eh
Dispersion correction	-0.00779968	Eh
Final Single Point Energy	-781.66388017	Eh
CPCM Dielectric	-0.07058088	Eh
Nuclear Repulsion	662.41585427	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.529244	0.918969	0.212402
F	-1.582361	0.704340	1.089853
F	-0.392258	2.264747	-0.089743
F	0.665371	0.437147	0.769731
O	-0.840806	0.180770	-1.054803
H	-0.825766	-0.860528	-0.974965
H	-0.287310	0.473625	-1.879102
H	2.531654	2.464026	-1.329636
H	-1.092716	-3.874506	1.733597
H	-0.404541	-0.834649	3.627527
O	0.518189	0.930895	-3.032787
H	1.378085	1.202919	-2.628614
O	-0.810516	-2.308417	-0.865316
H	-1.043908	-2.565838	0.069513
H	0.114384	1.752142	-3.336369
H	0.104105	-2.589511	-0.982449
O	-1.417895	-2.976034	1.616176
H	-0.837020	-2.424118	2.184447
O	2.793698	1.651650	-1.776520
H	2.848118	1.003972	-1.065261
O	0.212995	-1.385881	3.137409
H	0.543052	-0.801873	2.444862

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.387459
B1	F3	1.386065
B1	O5	1.499272
B1	F4	1.403522
O5	H7	1.035177
O5	H6	1.044462
H8	O19	0.963497
H9	O17	0.962695
H10	O21	0.961989
O11	H12	0.988319
O11	H15	0.964192
O13	H14	0.997318
O13	H16	0.963984
O17	H18	0.982323
O19	H20	0.963503
O21	H22	0.964170

Solvation input


CPCM Dielectric	-0.07054952Eh
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	-781.72586320	Eh
Nuclear Repulsion	662.50026365	Eh
Electronic Energy	-1444.22612684	Eh
One Electron Energy	-2404.23790338	Eh
Two Electron Energy	960.01177654	Eh
Potential Energy	-1558.66302145	Eh
Kinetic Energy	776.93715825	Eh
Virial Ratio	2.00616357

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.36018	-3.35313	2.00705
y	-10.74994	9.97659	-0.77334
z	-3.92966	3.59717	-0.33249
μ [Debye]			5.53205

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7258632	Eh
Dispersion correction	-0.0078001	Eh
Final Single Point Energy	-781.66390051	Eh
CPCM Dielectric	-0.07054952	Eh
Nuclear Repulsion	662.50026365	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.533605	0.916350	0.208720
F	-1.583674	0.699521	1.088079
F	-0.399310	2.262457	-0.092534
F	0.663735	0.436199	0.763152
O	-0.845984	0.178776	-1.058213
H	-0.832228	-0.862756	-0.980139
H	-0.289430	0.470825	-1.880780
H	2.528467	2.459837	-1.315223
H	-1.090322	-3.868021	1.735756
H	-0.384236	-0.834362	3.633748
O	0.522528	0.928378	-3.029526
H	1.380524	1.199734	-2.620800
O	-0.819620	-2.310938	-0.871813
H	-1.048416	-2.566111	0.064859
H	0.120586	1.750177	-3.334202
H	0.094308	-2.592913	-0.993066
O	-1.412962	-2.968978	1.616305
H	-0.828952	-2.417333	2.181312
O	2.792238	1.647283	-1.760655
H	2.842219	0.999667	-1.049105
O	0.226925	-1.377486	3.128296
H	0.542514	-0.786433	2.435777

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386698
B1	F3	1.385927
B1	O5	1.498905
B1	F4	1.404124
O5	H7	1.035211
O5	H6	1.044545
H8	O19	0.963446
H9	O17	0.962623
H10	O21	0.961240
O11	H12	0.988356
O11	H15	0.964229
O13	H14	0.997404
O13	H16	0.964094
O17	H18	0.982147
O19	H20	0.963436
O21	H22	0.963599

Solvation input


CPCM Dielectric	-0.07038485Eh
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	-781.72599556	Eh
Nuclear Repulsion	662.95979077	Eh
Electronic Energy	-1444.68578633	Eh
One Electron Energy	-2405.15288668	Eh
Two Electron Energy	960.46710035	Eh
Potential Energy	-1558.66443360	Eh
Kinetic Energy	776.93843805	Eh
Virial Ratio	2.00616208

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.38425	-3.38662	1.99763
y	-10.72932	9.95782	-0.77150
z	-3.89251	3.57167	-0.32084
μ [Debye]			5.50383

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72599556	Eh
Dispersion correction	-0.00780932	Eh
Final Single Point Energy	-781.66391594	Eh
CPCM Dielectric	-0.07038485	Eh
Nuclear Repulsion	662.95979077	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.535036	0.916017	0.207212
F	-1.586384	0.701426	1.084908
F	-0.397554	2.261931	-0.094167
F	0.660645	0.433714	0.763606
O	-0.846789	0.179058	-1.060105
H	-0.834903	-0.862729	-0.981992
H	-0.287921	0.470029	-1.881474
H	2.525792	2.459132	-1.310693
H	-1.086196	-3.867414	1.736161
H	-0.380562	-0.833605	3.632360
O	0.524514	0.928414	-3.029591
H	1.381719	1.199832	-2.619048
O	-0.823085	-2.310589	-0.871567
H	-1.050391	-2.564347	0.065678
H	0.123224	1.750140	-3.335000
H	0.090437	-2.593401	-0.993158
O	-1.411086	-2.969125	1.618084
H	-0.828366	-2.416715	2.184031
O	2.790421	1.647072	-1.756695
H	2.840378	0.998758	-1.045648
O	0.230158	-1.377653	3.124813
H	0.546287	-0.786064	2.432233

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.386266
B1	F3	1.386079
B1	O5	1.498796
B1	F4	1.404223
O5	H7	1.035203
O5	H6	1.044779
H8	O19	0.963529
H9	O17	0.962507
H10	O21	0.962586
O11	H12	0.988440
O11	H15	0.964128
O13	H14	0.997241
O13	H16	0.963997
O17	H18	0.982352
O19	H20	0.963532
O21	H22	0.964148

Solvation input


CPCM Dielectric	-0.07034341Eh
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	-781.72600424	Eh
Nuclear Repulsion	663.07459609	Eh
Electronic Energy	-1444.80060033	Eh
One Electron Energy	-2405.38351903	Eh
Two Electron Energy	960.58291871	Eh
Potential Energy	-1558.66126153	Eh
Kinetic Energy	776.93525729	Eh
Virial Ratio	2.00616621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.39647	-3.39545	2.00102
y	-10.72588	9.95670	-0.76918
z	-3.87858	3.56229	-0.31629
μ [Debye]			5.50799

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72600424	Eh
Dispersion correction	-0.007812	Eh
Final Single Point Energy	-781.66386216	Eh
CPCM Dielectric	-0.07034341	Eh
Nuclear Repulsion	663.07459609	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.544283	0.914598	0.198131
F	-1.593235	0.699077	1.076431
F	-0.407141	2.261126	-0.103260
F	0.653427	0.433393	0.753475
O	-0.854897	0.178369	-1.069252
H	-0.846761	-0.864005	-0.990516
H	-0.289374	0.467180	-1.886933
H	2.515688	2.453047	-1.284085
H	-1.078881	-3.860701	1.741833
H	-0.354730	-0.829575	3.627359
O	0.535249	0.925854	-3.026888
H	1.388732	1.195188	-2.606139
O	-0.842197	-2.311038	-0.875948
H	-1.060456	-2.559942	0.064333
H	0.139421	1.748606	-3.336037
H	0.069175	-2.597746	-1.003105
O	-1.400142	-2.960971	1.624991
H	-0.810585	-2.409989	2.186908
O	2.783966	1.641344	-1.729066
H	2.828454	0.991982	-1.018256
O	0.253117	-1.372481	3.111516
H	0.560736	-0.779385	2.414459

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.384977
B1	F3	1.386644
B1	O5	1.498257
B1	F4	1.405160
O5	H7	1.035292
O5	H6	1.045375
H8	O19	0.963765
H9	O17	0.962484
H10	O21	0.964530
O11	H12	0.988941
O11	H15	0.963937
O13	H14	0.996854
O13	H16	0.963831
O17	H18	0.983315
O19	H20	0.963795
O21	H22	0.965547

Solvation input


CPCM Dielectric	-0.07014651Eh
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	-781.72625350	Eh
Nuclear Repulsion	663.66778493	Eh
Electronic Energy	-1445.39403843	Eh
One Electron Energy	-2406.56639803	Eh
Two Electron Energy	961.17235960	Eh
Potential Energy	-1558.65344075	Eh
Kinetic Energy	776.92718725	Eh
Virial Ratio	2.00617698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.46173	-3.45801	2.00372
y	-10.71975	9.94782	-0.77193
z	-3.80200	3.49705	-0.30495
μ [Debye]			5.51269

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.7262535	Eh
Dispersion correction	-0.00782612	Eh
Final Single Point Energy	-781.66391843	Eh
CPCM Dielectric	-0.07014651	Eh
Nuclear Repulsion	663.66778493	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.547197	0.914676	0.195257
F	-1.596034	0.698675	1.073719
F	-0.410622	2.261269	-0.105974
F	0.651066	0.434101	0.750242
O	-0.857726	0.178256	-1.072046
H	-0.850857	-0.864009	-0.992231
H	-0.290739	0.466293	-1.888972
H	2.512666	2.450083	-1.274358
H	-1.073457	-3.858006	1.743488
H	-0.346582	-0.826462	3.622588
O	0.538670	0.924254	-3.025881
H	1.390707	1.194218	-2.602456
O	-0.848187	-2.310840	-0.877035
H	-1.063645	-2.559299	0.064081
H	0.142957	1.746967	-3.335613
H	0.062611	-2.598740	-1.007126
O	-1.397162	-2.959176	1.626551
H	-0.807309	-2.406093	2.186064
O	2.782493	1.639365	-1.719928
H	2.826308	0.989277	-1.009956
O	0.259663	-1.370971	3.108825
H	0.567651	-0.779889	2.410714

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.385067
B1	F3	1.386617
B1	O5	1.498266
B1	F4	1.405274
O5	H7	1.035281
O5	H6	1.045339
H8	O19	0.963640
H9	O17	0.962473
H10	O21	0.963315
O11	H12	0.989008
O11	H15	0.964043
O13	H14	0.996922
O13	H16	0.964035
O17	H18	0.983302
O19	H20	0.963636
O21	H22	0.965191

Solvation input


CPCM Dielectric	-0.07010228Eh
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	-781.72627037	Eh
Nuclear Repulsion	663.81065615	Eh
Electronic Energy	-1445.53692652	Eh
One Electron Energy	-2406.84601701	Eh
Two Electron Energy	961.30909049	Eh
Potential Energy	-1558.65778813	Eh
Kinetic Energy	776.93151776	Eh
Virial Ratio	2.00617140

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48672	-3.47831	2.00841
y	-10.72080	9.94816	-0.77264
z	-3.78097	3.47502	-0.30596
μ [Debye]			5.52472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72627037	Eh
Dispersion correction	-0.00782956	Eh
Final Single Point Energy	-781.66392241	Eh
CPCM Dielectric	-0.07010228	Eh
Nuclear Repulsion	663.81065615	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/water CONF97_orca
B	-0.547197	0.914676	0.195257
F	-1.596034	0.698675	1.073719
F	-0.410622	2.261269	-0.105974
F	0.651066	0.434101	0.750242
O	-0.857726	0.178256	-1.072046
H	-0.850857	-0.864009	-0.992231
H	-0.290739	0.466293	-1.888972
H	2.512666	2.450083	-1.274358
H	-1.073457	-3.858006	1.743488
H	-0.346582	-0.826462	3.622588
O	0.538670	0.924254	-3.025881
H	1.390707	1.194218	-2.602456
O	-0.848187	-2.310840	-0.877035
H	-1.063645	-2.559299	0.064081
H	0.142957	1.746967	-3.335613
H	0.062611	-2.598740	-1.007126
O	-1.397162	-2.959176	1.626551
H	-0.807309	-2.406093	2.186064
O	2.782493	1.639365	-1.719928
H	2.826308	0.989277	-1.009956
O	0.259663	-1.370971	3.108825
H	0.567651	-0.779889	2.410714

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F2	1.385067
B1	F3	1.386617
B1	O5	1.498266
B1	F4	1.405274
O5	H7	1.035281
O5	H6	1.045339
H8	O19	0.963640
H9	O17	0.962473
H10	O21	0.963315
O11	H12	0.989008
O11	H15	0.964043
O13	H14	0.996922
O13	H16	0.964035
O17	H18	0.983302
O19	H20	0.963636
O21	H22	0.965191

Solvation input


CPCM Dielectric	-0.07010197Eh
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	-781.72625683	Eh
Nuclear Repulsion	663.81065615	Eh
Electronic Energy	-1445.53691298	Eh
One Electron Energy	-2406.84527099	Eh
Two Electron Energy	961.30835801	Eh
Potential Energy	-1558.65691737	Eh
Kinetic Energy	776.93066054	Eh
Virial Ratio	2.00617249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	5.48672	-3.47827	2.00846
y	-10.72080	9.94824	-0.77256
z	-3.78097	3.47510	-0.30588
μ [Debye]			5.52472

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.72625683	Eh
Dispersion correction	-0.00782956	Eh
Final Single Point Energy	-781.66390887	Eh
CPCM Dielectric	-0.07010197	Eh
Nuclear Repulsion	663.81065615	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/water CONF97_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498209
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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