/6H2O/6Agua-BF3/basicity/water CONF86

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.374674	-0.205917	0.409701
F	-0.118527	1.056185	-0.037198
F	-0.538369	-0.719851	1.343469
F	0.478380	-1.046801	-0.686485
O	1.696848	-0.035564	0.999080
H	-1.702817	1.221264	-0.719482
H	2.761137	-0.904432	0.817423
H	2.803491	-1.291743	-2.173337
H	-3.035296	4.221937	-0.676969
H	-3.771101	-1.264370	0.241242
O	3.604616	-1.517727	0.596999
H	3.414267	-2.418263	0.896524
O	-2.676002	1.283987	-0.851288
H	-2.952597	2.232679	-0.508863
H	3.688126	-1.542163	-0.441582
H	-3.073320	0.557478	-0.217690
O	-3.266204	3.558684	-0.014434
H	-4.219464	3.648377	0.102168
O	3.715876	-1.465266	-1.906692
H	3.920246	-2.328152	-2.282982
O	-3.476847	-0.487798	0.733229
H	-2.631594	-0.748192	1.128083
H	1.686718	0.356440	1.879826

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	F2	1.426838
B1	F4	1.385447
B1	O5	1.457577
B1	F3	1.403459
O5	H23	0.964097
H6	O13	0.984071
H7	O11	1.065915
H8	O19	0.966259
H9	O17	0.965492
H10	O21	0.965246
O11	H15	1.042220
O11	H12	0.967943
O13	H14	1.045838
O13	H16	1.042652
O17	H18	0.964544
O19	H20	0.963293
O21	H22	0.968590

Solvation input


CPCM Dielectric	-0.14392913Eh
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	-782.16298148	Eh
Nuclear Repulsion	647.88482180	Eh
Electronic Energy	-1430.04780328	Eh
One Electron Energy	-2362.07059842	Eh
Two Electron Energy	932.02279515	Eh
Potential Energy	-1559.40269127	Eh
Kinetic Energy	777.23970979	Eh
Virial Ratio	2.00633430

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.60313	1.78485	-0.81829
y	2.10039	-2.53681	-0.43642
z	-3.07856	2.12096	-0.95760
μ [Debye]			3.38837

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16298148	Eh
Dispersion correction	-0.00739655	Eh
Final Single Point Energy	-782.09941641	Eh
CPCM Dielectric	-0.14392913	Eh
Nuclear Repulsion	647.8848218	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.376701	-0.205806	0.412089
F	-0.112840	1.055368	-0.040259
F	-0.538596	-0.719955	1.345167
F	0.482957	-1.051740	-0.681504
O	1.697460	-0.034135	1.004409
H	-1.697891	1.223135	-0.709348
H	2.760110	-0.903147	0.815632
H	2.810330	-1.295313	-2.186751
H	-3.040340	4.220680	-0.679691
H	-3.768893	-1.264873	0.229947
O	3.604695	-1.514491	0.591046
H	3.418587	-2.414687	0.898086
O	-2.670397	1.288672	-0.843062
H	-2.948545	2.236848	-0.502610
H	3.681699	-1.544621	-0.447339
H	-3.072496	0.562586	-0.213317
O	-3.274761	3.564464	-0.012127
H	-4.230328	3.648627	0.092934
O	3.719541	-1.469243	-1.911792
H	3.924500	-2.337540	-2.279216
O	-3.482748	-0.489766	0.728517
H	-2.644049	-0.752014	1.134526
H	1.687447	0.357699	1.885315

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	F2	1.426474
B1	F4	1.386665
B1	O5	1.457641
B1	F3	1.404547
O5	H23	0.964173
H6	O13	0.983841
H7	O11	1.066538
H8	O19	0.965670
H9	O17	0.964994
H10	O21	0.965009
O11	H15	1.041672
O11	H12	0.969156
O13	H14	1.045137
O13	H16	1.041856
O17	H18	0.965002
O19	H20	0.964857
O21	H22	0.968005

Solvation input


CPCM Dielectric	-0.14405834Eh
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	-782.16304412	Eh
Nuclear Repulsion	647.52973571	Eh
Electronic Energy	-1429.69277983	Eh
One Electron Energy	-2361.37216005	Eh
Two Electron Energy	931.67938022	Eh
Potential Energy	-1559.39783434	Eh
Kinetic Energy	777.23479022	Eh
Virial Ratio	2.00634075

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.62780	1.80476	-0.82304
y	2.10096	-2.54601	-0.44505
z	-3.09397	2.13029	-0.96368
μ [Debye]			3.41410

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16304412	Eh
Dispersion correction	-0.00738824	Eh
Final Single Point Energy	-782.09958816	Eh
CPCM Dielectric	-0.14405834	Eh
Nuclear Repulsion	647.52973571	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.384331	-0.207752	0.420506
F	-0.097525	1.049266	-0.048015
F	-0.538805	-0.719189	1.350645
F	0.498410	-1.067187	-0.665476
O	1.700704	-0.031148	1.021204
H	-1.680794	1.234917	-0.672312
H	2.762168	-0.894425	0.812013
H	2.830918	-1.312116	-2.228853
H	-3.058442	4.219326	-0.690153
H	-3.770519	-1.263357	0.194960
O	3.606269	-1.504725	0.575430
H	3.424681	-2.404931	0.890258
O	-2.651690	1.305225	-0.814854
H	-2.940556	2.246931	-0.473571
H	3.682553	-1.536144	-0.462240
H	-3.066650	0.571741	-0.205399
O	-3.303933	3.584093	-0.006670
H	-4.265941	3.651142	0.061139
O	3.731268	-1.488969	-1.928814
H	3.934912	-2.372840	-2.266338
O	-3.505641	-0.494124	0.714612
H	-2.684261	-0.763529	1.149118
H	1.690375	0.358394	1.903176

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	F2	1.425409
B1	F4	1.389604
B1	O5	1.457692
B1	F3	1.406736
O5	H23	0.964222
H6	O13	0.983819
H7	O11	1.068150
H8	O19	0.965365
H9	O17	0.964850
H10	O21	0.965359
O11	H15	1.040944
O11	H12	0.970805
O13	H14	1.042462
O13	H16	1.040012
O17	H18	0.966723
O19	H20	0.967792
O21	H22	0.967491

Solvation input


CPCM Dielectric	-0.14413654Eh
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	-782.16296238	Eh
Nuclear Repulsion	646.32858786	Eh
Electronic Energy	-1428.49155024	Eh
One Electron Energy	-2358.99836847	Eh
Two Electron Energy	930.50681823	Eh
Potential Energy	-1559.37203676	Eh
Kinetic Energy	777.20907439	Eh
Virial Ratio	2.00637395

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.70088	1.87564	-0.82524
y	2.12094	-2.58605	-0.46510
z	-3.15696	2.16656	-0.99039
μ [Debye]			3.48349

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16296238	Eh
Dispersion correction	-0.00736027	Eh
Final Single Point Energy	-782.09980903	Eh
CPCM Dielectric	-0.14413654	Eh
Nuclear Repulsion	646.32858786	Eh

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Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.391513	-0.211093	0.428525
F	-0.088631	1.042357	-0.050472
F	-0.536343	-0.718308	1.356242
F	0.512056	-1.077390	-0.652498
O	1.704918	-0.029439	1.033853
H	-1.667307	1.244645	-0.633780
H	2.768830	-0.882500	0.809017
H	2.854382	-1.327377	-2.264553
H	-3.076586	4.223376	-0.696530
H	-3.775087	-1.260304	0.160576
O	3.609222	-1.494784	0.560887
H	3.432725	-2.391436	0.888260
O	-2.637164	1.316140	-0.788506
H	-2.935112	2.258646	-0.464393
H	3.673566	-1.537900	-0.476823
H	-3.064999	0.587341	-0.184737
O	-3.328352	3.598385	-0.005835
H	-4.293373	3.650413	0.034919
O	3.747017	-1.509171	-1.943741
H	3.946732	-2.401570	-2.260276
O	-3.529438	-0.499838	0.704016
H	-2.720872	-0.775301	1.158272
H	1.693889	0.355577	1.917717

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	F2	1.425171
B1	F4	1.390544
B1	O5	1.457550
B1	F3	1.406713
O5	H23	0.964144
H6	O13	0.984720
H7	O11	1.068980
H8	O19	0.965798
H9	O17	0.964914
H10	O21	0.966426
O11	H15	1.040597
O11	H12	0.970726
O13	H14	1.040259
O13	H16	1.038618
O17	H18	0.967281
O19	H20	0.967707
O21	H22	0.967475

Solvation input


CPCM Dielectric	-0.14437096Eh
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	-782.16284879	Eh
Nuclear Repulsion	645.31920684	Eh
Electronic Energy	-1427.48205563	Eh
One Electron Energy	-2357.00409922	Eh
Two Electron Energy	929.52204360	Eh
Potential Energy	-1559.37084842	Eh
Kinetic Energy	777.20799963	Eh
Virial Ratio	2.00637519

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.76768	1.93619	-0.83149
y	2.15460	-2.61719	-0.46259
z	-3.21864	2.20652	-1.01212
μ [Debye]			3.53094

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16284879	Eh
Dispersion correction	-0.00733463	Eh
Final Single Point Energy	-782.0999374	Eh
CPCM Dielectric	-0.14437096	Eh
Nuclear Repulsion	645.31920684	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.396068	-0.212970	0.434353
F	-0.087209	1.039560	-0.045635
F	-0.530857	-0.718832	1.361205
F	0.519643	-1.077805	-0.646451
O	1.708894	-0.028234	1.039069
H	-1.658084	1.253688	-0.602313
H	2.771661	-0.875842	0.801488
H	2.872382	-1.342836	-2.283116
H	-3.092614	4.228925	-0.705860
H	-3.788726	-1.254698	0.142514
O	3.613302	-1.485844	0.552496
H	3.441514	-2.380759	0.884213
O	-2.627166	1.324570	-0.770171
H	-2.935334	2.262193	-0.446909
H	3.677077	-1.536204	-0.484716
H	-3.063850	0.588681	-0.182149
O	-3.344023	3.609442	-0.010186
H	-4.308077	3.652689	0.020812
O	3.760565	-1.527215	-1.952333
H	3.956350	-2.421960	-2.258695
O	-3.548849	-0.500832	0.696078
H	-2.749215	-0.784227	1.159979
H	1.698020	0.348896	1.926361

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	F2	1.425755
B1	F4	1.389729
B1	O5	1.457162
B1	F3	1.405041
O5	H23	0.964174
H6	O13	0.986063
H7	O11	1.068859
H8	O19	0.965548
H9	O17	0.964846
H10	O21	0.965551
O11	H15	1.040390
O11	H12	0.969753
O13	H14	1.038558
O13	H16	1.038266
O17	H18	0.965521
O19	H20	0.965794
O21	H22	0.966919

Solvation input


CPCM Dielectric	-0.14436361Eh
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	-782.16279408	Eh
Nuclear Repulsion	644.67835181	Eh
Electronic Energy	-1426.84114589	Eh
One Electron Energy	-2355.72290803	Eh
Two Electron Energy	928.88176214	Eh
Potential Energy	-1559.38528805	Eh
Kinetic Energy	777.22249396	Eh
Virial Ratio	2.00635635

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81184	1.97184	-0.84000
y	2.15127	-2.64059	-0.48933
z	-3.26556	2.24759	-1.01797
μ [Debye]			3.57780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16279408	Eh
Dispersion correction	-0.00731628	Eh
Final Single Point Energy	-782.10005706	Eh
CPCM Dielectric	-0.14436361	Eh
Nuclear Repulsion	644.67835181	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.404370	-0.215669	0.444397
F	-0.088606	1.037984	-0.030667
F	-0.516018	-0.722059	1.370733
F	0.530995	-1.071121	-0.640424
O	1.718396	-0.024760	1.043441
H	-1.641268	1.267243	-0.531628
H	2.782021	-0.858536	0.784783
H	2.908963	-1.379373	-2.317471
H	-3.124166	4.245450	-0.716653
H	-3.819952	-1.242170	0.098211
O	3.625902	-1.466004	0.536460
H	3.461479	-2.358686	0.872955
O	-2.608072	1.338124	-0.729989
H	-2.932285	2.275283	-0.430174
H	3.697626	-1.527375	-0.499187
H	-3.067125	0.603529	-0.159760
O	-3.375535	3.628745	-0.019291
H	-4.339201	3.650693	-0.010005
O	3.789048	-1.568155	-1.969163
H	3.974698	-2.471264	-2.250413
O	-3.593910	-0.505208	0.679383
H	-2.814071	-0.807126	1.164254
H	1.708019	0.330674	1.940079

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	F2	1.428411
B1	F4	1.387324
B1	O5	1.456696
B1	F3	1.400587
O5	H23	0.964573
H6	O13	0.989485
H7	O11	1.069026
H8	O19	0.965146
H9	O17	0.964274
H10	O21	0.965385
O11	H15	1.039940
O11	H12	0.968062
O13	H14	1.035987
O13	H16	1.037073
O17	H18	0.963961
O19	H20	0.963936
O21	H22	0.966645

Solvation input


CPCM Dielectric	-0.14445718Eh
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	-782.16255410	Eh
Nuclear Repulsion	643.22142127	Eh
Electronic Energy	-1425.38397538	Eh
One Electron Energy	-2352.84202020	Eh
Two Electron Energy	927.45804482	Eh
Potential Energy	-1559.41016444	Eh
Kinetic Energy	777.24761034	Eh
Virial Ratio	2.00632352

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88689	2.03947	-0.84742
y	2.13375	-2.66751	-0.53376
z	-3.34817	2.32889	-1.01928
μ [Debye]			3.63215

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1625541	Eh
Dispersion correction	-0.00727582	Eh
Final Single Point Energy	-782.10017408	Eh
CPCM Dielectric	-0.14445718	Eh
Nuclear Repulsion	643.22142127	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.402212	-0.213391	0.442026
F	-0.093419	1.044905	-0.023849
F	-0.514382	-0.722868	1.368412
F	0.523987	-1.060023	-0.649152
O	1.719430	-0.024262	1.035983
H	-1.642161	1.267600	-0.524328
H	2.786148	-0.855007	0.781651
H	2.915599	-1.383377	-2.316025
H	-3.124241	4.248182	-0.714749
H	-3.830446	-1.237484	0.099113
O	3.630848	-1.462955	0.535283
H	3.469851	-2.354374	0.878399
O	-2.608215	1.338288	-0.725963
H	-2.933114	2.274527	-0.424875
H	3.699228	-1.533312	-0.500117
H	-3.068161	0.600741	-0.161107
O	-3.376020	3.628016	-0.020094
H	-4.340068	3.647615	-0.012650
O	3.795805	-1.572901	-1.968664
H	3.977714	-2.478164	-2.246116
O	-3.598324	-0.503039	0.679016
H	-2.820525	-0.811375	1.161972
H	1.709672	0.322895	1.935801

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	F2	1.430384
B1	F4	1.386465
B1	O5	1.457264
B1	F3	1.399251
O5	H23	0.964513
H6	O13	0.989401
H7	O11	1.069493
H8	O19	0.965060
H9	O17	0.964647
H10	O21	0.964146
O11	H15	1.040038
O11	H12	0.968647
O13	H14	1.035740
O13	H16	1.036623
O17	H18	0.964276
O19	H20	0.964143
O21	H22	0.966069

Solvation input


CPCM Dielectric	-0.14465177Eh
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	-782.16253340	Eh
Nuclear Repulsion	643.12984893	Eh
Electronic Energy	-1425.29238233	Eh
One Electron Energy	-2352.65814009	Eh
Two Electron Energy	927.36575776	Eh
Potential Energy	-1559.41226965	Eh
Kinetic Energy	777.24973625	Eh
Virial Ratio	2.00632074

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.86685	2.01991	-0.84694
y	2.08072	-2.65061	-0.56989
z	-3.32247	2.32452	-0.99796
μ [Debye]			3.62863

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.1625334	Eh
Dispersion correction	-0.00727334	Eh
Final Single Point Energy	-782.10020718	Eh
CPCM Dielectric	-0.14465177	Eh
Nuclear Repulsion	643.12984893	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.396945	-0.207618	0.435446
F	-0.095795	1.056264	-0.024169
F	-0.517657	-0.716975	1.363687
F	0.509994	-1.050525	-0.659680
O	1.717943	-0.024177	1.024718
H	-1.647006	1.264019	-0.529588
H	2.783319	-0.860041	0.777904
H	2.916231	-1.383970	-2.306968
H	-3.118418	4.247306	-0.708998
H	-3.830147	-1.238294	0.101117
O	3.633979	-1.463668	0.539293
H	3.475959	-2.356284	0.882282
O	-2.612873	1.335058	-0.727235
H	-2.933780	2.273141	-0.425421
H	3.708077	-1.534407	-0.495544
H	-3.070179	0.598941	-0.159597
O	-3.370526	3.623171	-0.017363
H	-4.334942	3.644872	-0.007100
O	3.798340	-1.572450	-1.963369
H	3.979234	-2.479012	-2.240114
O	-3.597397	-0.503124	0.681019
H	-2.819737	-0.811381	1.164334
H	1.710045	0.319447	1.925493

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	F2	1.432284
B1	F4	1.386569
B1	O5	1.458056
B1	F3	1.399133
O5	H23	0.964124
H6	O13	0.988438
H7	O11	1.070011
H8	O19	0.965247
H9	O17	0.965123
H10	O21	0.964849
O11	H15	1.039895
O11	H12	0.969214
O13	H14	1.036375
O13	H16	1.035958
O17	H18	0.964715
O19	H20	0.964969
O21	H22	0.966111

Solvation input


CPCM Dielectric	-0.14485097Eh
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	-782.16253712	Eh
Nuclear Repulsion	643.19681756	Eh
Electronic Energy	-1425.35935468	Eh
One Electron Energy	-2352.79561962	Eh
Two Electron Energy	927.43626494	Eh
Potential Energy	-1559.40605511	Eh
Kinetic Energy	777.24351799	Eh
Virial Ratio	2.00632880

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81098	1.97993	-0.83105
y	2.00839	-2.60437	-0.59598
z	-3.26758	2.29144	-0.97614
μ [Debye]			3.59347

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16253712	Eh
Dispersion correction	-0.00727727	Eh
Final Single Point Energy	-782.10021787	Eh
CPCM Dielectric	-0.14485097	Eh
Nuclear Repulsion	643.19681756	Eh

JOB |

Atomic coordinates [Å]

23
/6H2O/6Agua-BF3/basicity/water CONF86_orca
B	0.396945	-0.207618	0.435446
F	-0.095795	1.056264	-0.024169
F	-0.517657	-0.716975	1.363687
F	0.509994	-1.050525	-0.659680
O	1.717943	-0.024177	1.024718
H	-1.647006	1.264019	-0.529588
H	2.783319	-0.860041	0.777904
H	2.916231	-1.383970	-2.306968
H	-3.118418	4.247306	-0.708998
H	-3.830147	-1.238294	0.101117
O	3.633979	-1.463668	0.539293
H	3.475959	-2.356284	0.882282
O	-2.612873	1.335058	-0.727235
H	-2.933780	2.273141	-0.425421
H	3.708077	-1.534407	-0.495544
H	-3.070179	0.598941	-0.159597
O	-3.370526	3.623171	-0.017363
H	-4.334942	3.644872	-0.007100
O	3.798340	-1.572450	-1.963369
H	3.979234	-2.479012	-2.240114
O	-3.597397	-0.503124	0.681019
H	-2.819737	-0.811381	1.164334
H	1.710045	0.319447	1.925493

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	F2	1.432284
B1	F4	1.386569
B1	O5	1.458056
B1	F3	1.399133
O5	H23	0.964124
H6	O13	0.988438
H7	O11	1.070011
H8	O19	0.965247
H9	O17	0.965123
H10	O21	0.964849
O11	H15	1.039895
O11	H12	0.969214
O13	H14	1.036375
O13	H16	1.035958
O17	H18	0.964715
O19	H20	0.964969
O21	H22	0.966111

Solvation input


CPCM Dielectric	-0.14485108Eh
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	-782.16256412	Eh
Nuclear Repulsion	643.19681756	Eh
Electronic Energy	-1425.35938167	Eh
One Electron Energy	-2352.79719944	Eh
Two Electron Energy	927.43781777	Eh
Potential Energy	-1559.40796498	Eh
Kinetic Energy	777.24540086	Eh
Virial Ratio	2.00632640

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	-2.81098	1.98003	-0.83096
y	2.00839	-2.60420	-0.59582
z	-3.26758	2.29139	-0.97619
μ [Debye]			3.59324

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-782.16256412	Eh
Dispersion correction	-0.00727727	Eh
Final Single Point Energy	-782.10024486	Eh
CPCM Dielectric	-0.14485108	Eh
Nuclear Repulsion	643.19681756	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/basicity/water CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498350
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H13BF3O6
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Solvation input

Parameters:

Radii (Å):

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances