/9H2O/9Agua-BF3/acidity/water CONF88

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.551660	-1.099194	0.905381
F	-2.781758	-1.210757	0.239480
F	-1.762388	-1.336626	2.269636
F	-0.686132	-2.111355	0.401986
O	-0.917235	0.174872	0.659274
H	-1.316859	0.951693	1.107132
H	0.787466	0.521051	1.242157
H	0.550989	3.590858	-0.412648
H	2.892975	-0.119721	-1.483460
O	-0.751977	1.069493	-1.860426
H	-1.648792	1.062425	-2.212287
O	2.537943	1.630097	-0.930224
H	2.253365	1.342839	-0.031718
H	-0.840501	0.718764	-0.940028
H	1.712508	1.741886	-1.412420
O	-0.390540	3.609031	-0.614556
H	-0.528156	2.804125	-1.147900
O	1.724063	0.656270	1.480108
H	2.101149	-0.240822	1.381185
O	2.933152	-1.072799	-1.690284
H	2.030646	-1.274096	-2.013960
O	0.298653	-1.536655	-2.421563
H	-0.032974	-0.622344	-2.373817
H	-0.000386	-1.921749	-1.589211
O	-1.490867	2.633112	1.742856
H	-1.131181	3.046763	0.929573
H	-0.720415	2.559810	2.320051
O	2.513123	-1.953414	0.868242
H	2.719056	-1.691475	-0.057948
H	1.596021	-2.244621	0.823985

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	1.423733
B1	O5	1.444406
B1	F3	1.400704
B1	F2	1.403215
O5	H6	0.981696
H7	O18	0.975766
H8	O16	0.963106
H9	O20	0.976088
O10	H11	0.963397
O10	H14	0.988929
O12	H13	0.985299
O12	H15	0.962472
O16	H17	0.975330
O18	H19	0.978138
O20	H21	0.979696
O22	H24	0.964641
O22	H23	0.973766
O25	H26	0.980770
O25	H27	0.965465
O28	H29	0.984301
O28	H30	0.963243

Solvation input


CPCM Dielectric	-0.13612625Eh
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	-1010.14892549	Eh
Nuclear Repulsion	1062.82048834	Eh
Electronic Energy	-2072.96941382	Eh
One Electron Energy	-3533.80084575	Eh
Two Electron Energy	1460.83143193	Eh
Potential Energy	-2014.08966924	Eh
Kinetic Energy	1003.94074375	Eh
Virial Ratio	2.00618381

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.02294	-16.77009	-0.74715
y	15.18639	-12.93201	2.25438
z	-9.74816	8.55656	-1.19160
μ [Debye]			6.75390

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14892549	Eh
Dispersion correction	-0.01339254	Eh
Final Single Point Energy	-1010.05721168	Eh
CPCM Dielectric	-0.13612625	Eh
Nuclear Repulsion	1062.82048834	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.554941	-1.102485	0.906840
F	-2.788506	-1.210659	0.245608
F	-1.761795	-1.337351	2.272637
F	-0.694307	-2.116495	0.401000
O	-0.917068	0.169465	0.658756
H	-1.315162	0.945085	1.107953
H	0.787568	0.521196	1.244810
H	0.549124	3.593354	-0.412157
H	2.892666	-0.117782	-1.484901
O	-0.747993	1.068770	-1.860908
H	-1.645144	1.063939	-2.212170
O	2.538466	1.628969	-0.929044
H	2.255509	1.341640	-0.030303
H	-0.836026	0.715548	-0.941707
H	1.711993	1.743611	-1.408204
O	-0.391361	3.610479	-0.617659
H	-0.525590	2.804310	-1.149362
O	1.724531	0.654196	1.482193
H	2.101095	-0.242674	1.379325
O	2.933762	-1.070611	-1.692840
H	2.031653	-1.272686	-2.016653
O	0.297812	-1.539348	-2.423706
H	-0.034797	-0.625544	-2.374460
H	0.001629	-1.925612	-1.591081
O	-1.488739	2.623894	1.733167
H	-1.122671	3.054376	0.931297
H	-0.736672	2.588809	2.336048
O	2.515362	-1.952917	0.864424
H	2.719976	-1.690109	-0.061687
H	1.598886	-2.245912	0.821380

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	1.422948
B1	O5	1.444398
B1	F3	1.401197
B1	F2	1.403785
O5	H6	0.980736
H7	O18	0.975674
H8	O16	0.962827
H9	O20	0.976120
O10	H11	0.963477
O10	H14	0.988659
O12	H13	0.985068
O12	H15	0.962182
O16	H17	0.975005
O18	H19	0.978140
O20	H21	0.979536
O22	H24	0.964463
O22	H23	0.973700
O25	H26	0.980977
O25	H27	0.964521
O28	H29	0.984183
O28	H30	0.963134

Solvation input


CPCM Dielectric	-0.13620838Eh
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	-1010.14899422	Eh
Nuclear Repulsion	1062.51625824	Eh
Electronic Energy	-2072.66525247	Eh
One Electron Energy	-3533.26100917	Eh
Two Electron Energy	1460.59575670	Eh
Potential Energy	-2014.09730371	Eh
Kinetic Energy	1003.94830949	Eh
Virial Ratio	2.00617630

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.05633	-16.79976	-0.74344
y	15.24002	-12.93426	2.30577
z	-9.74140	8.58236	-1.15904
μ [Debye]			6.82634

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14899422	Eh
Dispersion correction	-0.01337592	Eh
Final Single Point Energy	-1010.05739769	Eh
CPCM Dielectric	-0.13620838	Eh
Nuclear Repulsion	1062.51625824	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.560525	-1.103896	0.910491
F	-2.799355	-1.207072	0.256677
F	-1.762008	-1.336920	2.278019
F	-0.708707	-2.122294	0.401030
O	-0.917366	0.165122	0.659658
H	-1.310566	0.942149	1.111162
H	0.788849	0.518760	1.248802
H	0.549389	3.596571	-0.411772
H	2.891987	-0.114060	-1.487451
O	-0.740782	1.066748	-1.860741
H	-1.637614	1.065663	-2.213000
O	2.539585	1.628290	-0.926726
H	2.257256	1.340883	-0.028100
H	-0.831308	0.714300	-0.941821
H	1.712357	1.746253	-1.403555
O	-0.390531	3.612416	-0.619055
H	-0.522309	2.805349	-1.149862
O	1.726009	0.650986	1.485005
H	2.103017	-0.245294	1.378421
O	2.935361	-1.066623	-1.696819
H	2.034040	-1.270809	-2.020805
O	0.297771	-1.544025	-2.426654
H	-0.035347	-0.630541	-2.376367
H	0.003242	-1.931348	-1.594109
O	-1.492214	2.623633	1.729481
H	-1.125750	3.049513	0.925483
H	-0.750021	2.611673	2.343798
O	2.518804	-1.951862	0.858599
H	2.722495	-1.687877	-0.067375
H	1.603481	-2.248236	0.816148

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	1.422069
B1	O5	1.444637
B1	F3	1.401795
B1	F2	1.404570
O5	H6	0.980935
H7	O18	0.975471
H8	O16	0.962635
H9	O20	0.976265
O10	H11	0.963533
O10	H14	0.988346
O12	H13	0.984805
O12	H15	0.962074
O16	H17	0.974925
O18	H19	0.978168
O20	H21	0.979305
O22	H24	0.964312
O22	H23	0.973627
O25	H26	0.980858
O25	H27	0.963524
O28	H29	0.984178
O28	H30	0.963045

Solvation input


CPCM Dielectric	-0.13654720Eh
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	-1010.14881392	Eh
Nuclear Repulsion	1061.75242264	Eh
Electronic Energy	-2071.90123655	Eh
One Electron Energy	-3531.75758751	Eh
Two Electron Energy	1459.85635096	Eh
Potential Energy	-2014.09866189	Eh
Kinetic Energy	1003.94984797	Eh
Virial Ratio	2.00617458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.12065	-16.84811	-0.72746
y	15.26257	-12.93329	2.32928
z	-9.77625	8.61869	-1.15756
μ [Debye]			6.86506

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14881392	Eh
Dispersion correction	-0.01335313	Eh
Final Single Point Energy	-1010.05745961	Eh
CPCM Dielectric	-0.1365472	Eh
Nuclear Repulsion	1061.75242264	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.623722	-1.116546	0.955337
F	-2.916730	-1.161772	0.380129
F	-1.765849	-1.329403	2.340108
F	-0.866054	-2.182806	0.406878
O	-0.924703	0.119804	0.670365
H	-1.266947	0.914706	1.138843
H	0.805952	0.488584	1.282792
H	0.550904	3.634913	-0.405670
H	2.884540	-0.074085	-1.512805
O	-0.667703	1.044723	-1.855852
H	-1.561222	1.080982	-2.217345
O	2.551631	1.626113	-0.903522
H	2.276365	1.334951	-0.005706
H	-0.781304	0.690359	-0.942432
H	1.716829	1.777926	-1.358633
O	-0.383519	3.629083	-0.637418
H	-0.481272	2.812263	-1.160584
O	1.743470	0.617085	1.511546
H	2.126954	-0.272582	1.367503
O	2.953968	-1.023100	-1.740657
H	2.060046	-1.251304	-2.063898
O	0.300797	-1.589439	-2.455228
H	-0.033449	-0.677779	-2.390900
H	0.018834	-1.989289	-1.625300
O	-1.536083	2.609872	1.670728
H	-1.137292	3.029998	0.879291
H	-0.906160	2.817339	2.422771
O	2.556736	-1.943091	0.796908
H	2.750354	-1.664324	-0.127610
H	1.653576	-2.275787	0.758652

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	1.418372
B1	O5	1.448585
B1	F3	1.408225
B1	F2	1.415902
O5	H6	0.984110
H7	O18	0.973540
H8	O16	0.962750
H9	O20	0.978451
O10	H11	0.964556
O10	H14	0.986314
O12	H13	0.983168
O12	H15	0.962843
O16	H17	0.974912
O18	H19	0.979447
O20	H21	0.977578
O22	H24	0.963412
O22	H23	0.973130
O25	H26	0.980771
O25	H27	1.002703
O28	H29	0.984852
O28	H30	0.963249

Solvation input


CPCM Dielectric	-0.14060301Eh
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	-1010.14469303	Eh
Nuclear Repulsion	1053.32454911	Eh
Electronic Energy	-2063.46924214	Eh
One Electron Energy	-3515.24226916	Eh
Two Electron Energy	1451.77302701	Eh
Potential Energy	-2013.97559794	Eh
Kinetic Energy	1003.83090491	Eh
Virial Ratio	2.00628969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.84966	-17.40229	-0.55263
y	15.47607	-12.89278	2.58329
z	-10.16759	9.05938	-1.10821
μ [Debye]			7.28168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14469303	Eh
Dispersion correction	-0.01311806	Eh
Final Single Point Energy	-1010.05543311	Eh
CPCM Dielectric	-0.14060301	Eh
Nuclear Repulsion	1053.32454911	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.598215	-1.108730	0.937964
F	-2.866974	-1.179624	0.328266
F	-1.765657	-1.330475	2.315018
F	-0.799325	-2.153778	0.406667
O	-0.924899	0.142247	0.666913
H	-1.291221	0.929986	1.125179
H	0.798569	0.501023	1.267279
H	0.548953	3.619173	-0.407557
H	2.887918	-0.090522	-1.501495
O	-0.698561	1.053360	-1.857645
H	-1.593248	1.073311	-2.215510
O	2.546684	1.628121	-0.913240
H	2.268152	1.337965	-0.015196
H	-0.802478	0.699099	-0.942062
H	1.715436	1.765400	-1.378270
O	-0.387900	3.620616	-0.629321
H	-0.498369	2.808199	-1.156475
O	1.735779	0.631565	1.499711
H	2.116530	-0.260938	1.372124
O	2.946731	-1.040922	-1.721854
H	2.049664	-1.259358	-2.045206
O	0.300603	-1.570252	-2.442377
H	-0.032592	-0.657609	-2.383672
H	0.012999	-1.964759	-1.611373
O	-1.517493	2.622936	1.700933
H	-1.135863	3.045572	0.902600
H	-0.829537	2.700613	2.372487
O	2.541183	-1.946786	0.823410
H	2.739236	-1.673855	-0.101624
H	1.632938	-2.264155	0.782772

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	1.418671
B1	O5	1.446294
B1	F3	1.404808
B1	F2	1.409435
O5	H6	0.982208
H7	O18	0.974386
H8	O16	0.962743
H9	O20	0.977383
O10	H11	0.963810
O10	H14	0.987214
O12	H13	0.983999
O12	H15	0.962326
O16	H17	0.974739
O18	H19	0.978678
O20	H21	0.978264
O22	H24	0.963805
O22	H23	0.973336
O25	H26	0.980611
O25	H27	0.964522
O28	H29	0.984583
O28	H30	0.962956

Solvation input


CPCM Dielectric	-0.13850718Eh
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	-1010.14746146	Eh
Nuclear Repulsion	1057.04767675	Eh
Electronic Energy	-2067.19513822	Eh
One Electron Energy	-3522.47736511	Eh
Two Electron Energy	1455.28222689	Eh
Potential Energy	-2014.07450617	Eh
Kinetic Energy	1003.92704471	Eh
Virial Ratio	2.00619608

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.55178	-17.16666	-0.61488
y	15.34289	-12.90376	2.43914
z	-10.03027	8.87938	-1.15090
μ [Debye]			7.03120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14746146	Eh
Dispersion correction	-0.01322022	Eh
Final Single Point Energy	-1010.05744014	Eh
CPCM Dielectric	-0.13850718	Eh
Nuclear Repulsion	1057.04767675	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.609147	-1.108093	0.946380
F	-2.882183	-1.172024	0.345305
F	-1.767779	-1.326695	2.324778
F	-0.821262	-2.158800	0.411548
O	-0.930808	0.138564	0.668440
H	-1.295475	0.929793	1.120916
H	0.800081	0.496318	1.267419
H	0.549265	3.624958	-0.405995
H	2.887367	-0.084850	-1.504306
O	-0.689731	1.048518	-1.855088
H	-1.582714	1.074053	-2.216747
O	2.549819	1.630849	-0.910393
H	2.269382	1.338643	-0.013515
H	-0.800632	0.697202	-0.939111
H	1.719786	1.774546	-1.375719
O	-0.387047	3.620420	-0.630450
H	-0.492117	2.806009	-1.155692
O	1.737126	0.627659	1.499516
H	2.118404	-0.264314	1.369693
O	2.949663	-1.034570	-1.726921
H	2.053278	-1.256290	-2.049684
O	0.303587	-1.574389	-2.443143
H	-0.030138	-0.662022	-2.383329
H	0.016539	-1.969738	-1.612388
O	-1.521024	2.619517	1.696447
H	-1.140125	3.046002	0.899995
H	-0.837262	2.704289	2.367094
O	2.547065	-1.946560	0.816649
H	2.743975	-1.671330	-0.108060
H	1.641098	-2.270238	0.774806

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	1.418024
B1	O5	1.446219
B1	F3	1.404611
B1	F2	1.409255
O5	H6	0.981713
H7	O18	0.974255
H8	O16	0.962850
H9	O20	0.977449
O10	H11	0.963778
O10	H14	0.987287
O12	H13	0.984083
O12	H15	0.962357
O16	H17	0.974774
O18	H19	0.978694
O20	H21	0.978183
O22	H24	0.963769
O22	H23	0.973326
O25	H26	0.980464
O25	H27	0.961501
O28	H29	0.984689
O28	H30	0.962961

Solvation input


CPCM Dielectric	-0.13888646Eh
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	-1010.14722580	Eh
Nuclear Repulsion	1056.25225736	Eh
Electronic Energy	-2066.39948316	Eh
One Electron Energy	-3520.90688603	Eh
Two Electron Energy	1454.50740287	Eh
Potential Energy	-2014.08327791	Eh
Kinetic Energy	1003.93605211	Eh
Virial Ratio	2.00618682

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.65924	-17.25558	-0.59635
y	15.34233	-12.88370	2.45863
z	-10.11934	8.95527	-1.16407
μ [Debye]			7.07860

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1472258	Eh
Dispersion correction	-0.0131972	Eh
Final Single Point Energy	-1010.05744785	Eh
CPCM Dielectric	-0.13888646	Eh
Nuclear Repulsion	1056.25225736	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.629345	-1.106332	0.960979
F	-2.908404	-1.158187	0.374566
F	-1.771702	-1.319639	2.341158
F	-0.859022	-2.166130	0.421056
O	-0.943158	0.132952	0.670928
H	-1.305890	0.930786	1.112250
H	0.800292	0.489056	1.263691
H	0.551939	3.633056	-0.403754
H	2.889089	-0.075114	-1.509143
O	-0.677925	1.041927	-1.848496
H	-1.567853	1.072009	-2.216275
O	2.557325	1.638887	-0.905966
H	2.271719	1.341242	-0.012185
H	-0.796622	0.686393	-0.934635
H	1.731183	1.791004	-1.375115
O	-0.383272	3.620290	-0.632184
H	-0.482117	2.802435	-1.152938
O	1.737418	0.621046	1.494156
H	2.118415	-0.270863	1.362926
O	2.954386	-1.023774	-1.735063
H	2.058110	-1.248804	-2.055679
O	0.309671	-1.577643	-2.440460
H	-0.023407	-0.665017	-2.376736
H	0.024559	-1.974953	-1.609963
O	-1.527926	2.612017	1.686590
H	-1.144689	3.043775	0.894241
H	-0.848267	2.702999	2.357253
O	2.557085	-1.948590	0.805370
H	2.753448	-1.668780	-0.118176
H	1.653874	-2.278604	0.760053

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	1.417070
B1	O5	1.445962
B1	F3	1.403802
B1	F2	1.408034
O5	H6	0.981264
H7	O18	0.974033
H8	O16	0.962789
H9	O20	0.977374
O10	H11	0.963399
O10	H14	0.987743
O12	H13	0.984382
O12	H15	0.962160
O16	H17	0.974598
O18	H19	0.978714
O20	H21	0.978133
O22	H24	0.963779
O22	H23	0.973595
O25	H26	0.980358
O25	H27	0.959168
O28	H29	0.984779
O28	H30	0.962680

Solvation input


CPCM Dielectric	-0.13943431Eh
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	-1010.14689936	Eh
Nuclear Repulsion	1055.15615985	Eh
Electronic Energy	-2065.30305921	Eh
One Electron Energy	-3518.73204693	Eh
Two Electron Energy	1453.42898772	Eh
Potential Energy	-2014.09778547	Eh
Kinetic Energy	1003.95088611	Eh
Virial Ratio	2.00617163

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	16.85426	-17.41625	-0.56199
y	15.32226	-12.85022	2.47204
z	-10.27391	9.08870	-1.18520
μ [Debye]			7.11319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14689936	Eh
Dispersion correction	-0.01316868	Eh
Final Single Point Energy	-1010.05743011	Eh
CPCM Dielectric	-0.13943431	Eh
Nuclear Repulsion	1055.15615985	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.644846	-1.105600	0.972069
F	-2.930979	-1.145709	0.401377
F	-1.770755	-1.315787	2.354188
F	-0.890105	-2.172463	0.424586
O	-0.952151	0.127950	0.672811
H	-1.310719	0.930816	1.109331
H	0.798091	0.483230	1.258673
H	0.554639	3.638705	-0.401464
H	2.892791	-0.067385	-1.512420
O	-0.669542	1.034169	-1.842050
H	-1.556382	1.070316	-2.217038
O	2.565199	1.646451	-0.902106
H	2.273831	1.343949	-0.011566
H	-0.799059	0.682945	-0.927408
H	1.742864	1.806258	-1.375406
O	-0.379270	3.618411	-0.635080
H	-0.471169	2.797229	-1.151911
O	1.735298	0.615805	1.487545
H	2.117430	-0.275334	1.353316
O	2.959499	-1.015014	-1.741730
H	2.062336	-1.242174	-2.058741
O	0.316071	-1.578815	-2.434324
H	-0.018335	-0.666536	-2.369339
H	0.032321	-1.977199	-1.603871
O	-1.535876	2.606808	1.675542
H	-1.146587	3.041173	0.887438
H	-0.859997	2.698770	2.350546
O	2.562782	-1.950719	0.795657
H	2.760093	-1.667544	-0.126631
H	1.661424	-2.285245	0.746410

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	1.416887
B1	O5	1.446038
B1	F3	1.403668
B1	F2	1.407635
O5	H6	0.981690
H7	O18	0.973815
H8	O16	0.962899
H9	O20	0.977258
O10	H11	0.963539
O10	H14	0.988283
O12	H13	0.984614
O12	H15	0.962178
O16	H17	0.974628
O18	H19	0.978862
O20	H21	0.978263
O22	H24	0.963782
O22	H23	0.973809
O25	H26	0.980473
O25	H27	0.959635
O28	H29	0.984751
O28	H30	0.962694

Solvation input


CPCM Dielectric	-0.13995790Eh
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	-1010.14672889	Eh
Nuclear Repulsion	1054.45386186	Eh
Electronic Energy	-2064.60059075	Eh
One Electron Energy	-3517.34859353	Eh
Two Electron Energy	1452.74800278	Eh
Potential Energy	-2014.09967727	Eh
Kinetic Energy	1003.95294838	Eh
Virial Ratio	2.00616939

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.00698	-17.54305	-0.53607
y	15.31320	-12.82504	2.48816
z	-10.38986	9.19583	-1.19402
μ [Debye]			7.14602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14672889	Eh
Dispersion correction	-0.01315365	Eh
Final Single Point Energy	-1010.05740632	Eh
CPCM Dielectric	-0.1399579	Eh
Nuclear Repulsion	1054.45386186	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.650767	-1.104752	0.978025
F	-2.941717	-1.138788	0.419119
F	-1.763772	-1.315594	2.361396
F	-0.904618	-2.173459	0.422487
O	-0.957418	0.127114	0.673315
H	-1.314545	0.932101	1.108247
H	0.793240	0.480530	1.252335
H	0.557890	3.639720	-0.399833
H	2.897574	-0.063703	-1.513708
O	-0.668261	1.030794	-1.837469
H	-1.553484	1.068215	-2.215760
O	2.572813	1.652030	-0.899441
H	2.274495	1.346156	-0.012224
H	-0.800723	0.676195	-0.924215
H	1.754462	1.817516	-1.377767
O	-0.375060	3.615374	-0.636494
H	-0.462855	2.793050	-1.152035
O	1.730756	0.612829	1.479994
H	2.112997	-0.278212	1.345832
O	2.963039	-1.010672	-1.745274
H	2.064180	-1.237514	-2.058521
O	0.320384	-1.575716	-2.425290
H	-0.015303	-0.663630	-2.359069
H	0.037216	-1.975575	-1.595268
O	-1.542413	2.604151	1.667465
H	-1.147965	3.037791	0.881348
H	-0.866683	2.691350	2.346067
O	2.561950	-1.952904	0.789871
H	2.762216	-1.667893	-0.131092
H	1.661301	-2.289021	0.736304

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	1.416861
B1	O5	1.446055
B1	F3	1.403902
B1	F2	1.407155
O5	H6	0.982196
H7	O18	0.973790
H8	O16	0.962807
H9	O20	0.977066
O10	H11	0.963392
O10	H14	0.988595
O12	H13	0.984737
O12	H15	0.962226
O16	H17	0.974529
O18	H19	0.978806
O20	H21	0.978534
O22	H24	0.963851
O22	H23	0.974152
O25	H26	0.980619
O25	H27	0.961621
O28	H29	0.984637
O28	H30	0.962815

Solvation input


CPCM Dielectric	-0.14012237Eh
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	-1010.14682924	Eh
Nuclear Repulsion	1054.55665722	Eh
Electronic Energy	-2064.70348646	Eh
One Electron Energy	-3517.55910406	Eh
Two Electron Energy	1452.85561760	Eh
Potential Energy	-2014.09763242	Eh
Kinetic Energy	1003.95080318	Eh
Virial Ratio	2.00617164

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.06570	-17.59202	-0.52632
y	15.29745	-12.81233	2.48512
z	-10.45161	9.25446	-1.19715
μ [Debye]			7.13788

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.14682924	Eh
Dispersion correction	-0.013161	Eh
Final Single Point Energy	-1010.05742249	Eh
CPCM Dielectric	-0.14012237	Eh
Nuclear Repulsion	1054.55665722	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/water CONF88_orca
B	-1.650767	-1.104752	0.978025
F	-2.941717	-1.138788	0.419119
F	-1.763772	-1.315594	2.361396
F	-0.904618	-2.173459	0.422487
O	-0.957418	0.127114	0.673315
H	-1.314545	0.932101	1.108247
H	0.793240	0.480530	1.252335
H	0.557890	3.639720	-0.399833
H	2.897574	-0.063703	-1.513708
O	-0.668261	1.030794	-1.837469
H	-1.553484	1.068215	-2.215760
O	2.572813	1.652030	-0.899441
H	2.274495	1.346156	-0.012224
H	-0.800723	0.676195	-0.924215
H	1.754462	1.817516	-1.377767
O	-0.375060	3.615374	-0.636494
H	-0.462855	2.793050	-1.152035
O	1.730756	0.612829	1.479994
H	2.112997	-0.278212	1.345832
O	2.963039	-1.010672	-1.745274
H	2.064180	-1.237514	-2.058521
O	0.320384	-1.575716	-2.425290
H	-0.015303	-0.663630	-2.359069
H	0.037216	-1.975575	-1.595268
O	-1.542413	2.604151	1.667465
H	-1.147965	3.037791	0.881348
H	-0.866683	2.691350	2.346067
O	2.561950	-1.952904	0.789871
H	2.762216	-1.667893	-0.131092
H	1.661301	-2.289021	0.736304

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	1.416861
B1	O5	1.446055
B1	F3	1.403902
B1	F2	1.407155
O5	H6	0.982196
H7	O18	0.973790
H8	O16	0.962807
H9	O20	0.977066
O10	H11	0.963392
O10	H14	0.988595
O12	H13	0.984737
O12	H15	0.962226
O16	H17	0.974529
O18	H19	0.978806
O20	H21	0.978534
O22	H24	0.963851
O22	H23	0.974152
O25	H26	0.980619
O25	H27	0.961621
O28	H29	0.984637
O28	H30	0.962815

Solvation input


CPCM Dielectric	-0.14012113Eh
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	-1010.14679130	Eh
Nuclear Repulsion	1054.55665722	Eh
Electronic Energy	-2064.70344852	Eh
One Electron Energy	-3517.55699005	Eh
Two Electron Energy	1452.85354153	Eh
Potential Energy	-2014.09517632	Eh
Kinetic Energy	1003.94838501	Eh
Virial Ratio	2.00617403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	17.06570	-17.59206	-0.52637
y	15.29745	-12.81236	2.48510
z	-10.45161	9.25445	-1.19716
μ [Debye]			7.13786

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.1467913	Eh
Dispersion correction	-0.013161	Eh
Final Single Point Energy	-1010.05738455	Eh
CPCM Dielectric	-0.14012113	Eh
Nuclear Repulsion	1054.55665722	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/water CONF88_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497859
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
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