/9H2O/9Agua-BF3/acidity/gas CONF30

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.490500	-0.689111	1.029727
F	1.126495	0.360772	1.696418
F	1.343404	-1.122456	-0.030973
F	0.349106	-1.785143	1.915404
O	-0.789849	-0.242602	0.529919
H	-1.325761	-0.985772	0.172883
H	0.076872	-3.456468	1.081177
H	-1.019396	2.966632	-0.892320
H	2.061958	2.244240	-0.789910
O	-0.365375	-1.380475	-2.838170
H	-0.539494	-0.426682	-2.718375
O	1.556817	3.172795	0.622346
H	1.441197	2.428253	1.222866
H	0.417509	-1.511558	-2.296340
H	0.639177	3.433742	0.387919
O	-1.066990	3.566747	-0.131653
H	-1.545617	3.045376	0.540644
O	-0.003652	-4.089097	0.351890
H	0.698023	-3.801561	-0.238963
O	2.159911	1.585612	-1.516215
H	2.273830	0.747803	-1.055006
O	-2.328587	1.749505	1.590935
H	-1.735357	1.002076	1.359600
H	-3.166860	1.508909	1.193479
O	-0.548059	1.242464	-1.860979
H	0.418183	1.422168	-1.878819
H	-0.670642	0.788799	-1.004465
O	-2.041971	-2.330055	-0.774082
H	-1.525180	-3.075293	-0.429993
H	-1.598331	-2.091500	-1.609513

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	1.416228
B1	F2	1.396861
B1	F3	1.428397
B1	O5	1.445155
O5	H6	0.983350
H7	O18	0.968795
H8	O16	0.970061
H9	O20	0.985345
O10	H11	0.976929
O10	H14	0.961077
O12	H15	0.982401
O12	H13	0.963501
O16	H17	0.976163
O18	H19	0.961318
O20	H21	0.963128
O22	H23	0.981880
O22	H24	0.958415
O25	H27	0.976962
O25	H26	0.982973
O28	H29	0.969974
O28	H30	0.975536

Total SCF energy

	Value	Units
Total Energy	-1010.05037877	Eh
Nuclear Repulsion	1073.99143036	Eh
Electronic Energy	-2084.04180913	Eh
One Electron Energy	-3556.89320042	Eh
Two Electron Energy	1472.85139129	Eh
Potential Energy	-2014.04078060	Eh
Kinetic Energy	1003.99040183	Eh
Virial Ratio	2.00603589

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.75643	7.61049	-0.14594
y	6.86048	-7.82313	-0.96265
z	-11.10497	11.06110	-0.04387
μ [Debye]			2.47734

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05037877	Eh
Dispersion correction	-0.0134024	Eh
Final Single Point Energy	-1009.95442844	Eh
Nuclear Repulsion	1073.99143036	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.493679	-0.691928	1.031576
F	1.127994	0.359022	1.698971
F	1.346268	-1.128025	-0.028714
F	0.348994	-1.788192	1.917202
O	-0.785275	-0.243796	0.529363
H	-1.322575	-0.985050	0.170675
H	0.070305	-3.450418	1.075981
H	-1.025844	2.970015	-0.894388
H	2.060863	2.238111	-0.786373
O	-0.361687	-1.377913	-2.840506
H	-0.543750	-0.425852	-2.718337
O	1.554954	3.171675	0.620200
H	1.440778	2.426496	1.219338
H	0.418222	-1.506426	-2.293461
H	0.637418	3.435063	0.389922
O	-1.066435	3.567428	-0.132399
H	-1.551511	3.050166	0.538513
O	-0.001569	-4.092083	0.354021
H	0.695843	-3.804259	-0.239704
O	2.156565	1.583247	-1.514995
H	2.276132	0.745378	-1.057310
O	-2.327588	1.746299	1.588809
H	-1.733239	0.999355	1.361811
H	-3.165303	1.505969	1.189827
O	-0.549180	1.243308	-1.861685
H	0.417178	1.422329	-1.880303
H	-0.670906	0.785856	-1.006817
O	-2.041092	-2.325520	-0.771173
H	-1.521757	-3.068369	-0.426489
H	-1.595609	-2.083763	-1.604094

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	1.416708
B1	F2	1.397236
B1	F3	1.428742
B1	O5	1.445256
O5	H6	0.983263
H7	O18	0.968569
H8	O16	0.969112
H9	O20	0.984325
O10	H11	0.976981
O10	H14	0.961266
O12	H15	0.981974
O12	H13	0.962961
O16	H17	0.976208
O18	H19	0.960071
O20	H21	0.962183
O22	H23	0.981175
O22	H24	0.958494
O25	H27	0.977179
O25	H26	0.982977
O28	H29	0.969712
O28	H30	0.975017

Total SCF energy

	Value	Units
Total Energy	-1010.05036066	Eh
Nuclear Repulsion	1074.00976865	Eh
Electronic Energy	-2084.06012931	Eh
One Electron Energy	-3556.91280573	Eh
Two Electron Energy	1472.85267642	Eh
Potential Energy	-2014.05043649	Eh
Kinetic Energy	1004.00007583	Eh
Virial Ratio	2.00602618

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.78688	7.62713	-0.15975
y	6.90025	-7.83958	-0.93933
z	-11.12380	11.07808	-0.04572
μ [Debye]			2.42466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05036066	Eh
Dispersion correction	-0.01340587	Eh
Final Single Point Energy	-1009.95446504	Eh
Nuclear Repulsion	1074.00976865	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.499674	-0.697698	1.034642
F	1.134526	0.352821	1.703003
F	1.350797	-1.139922	-0.024959
F	0.348573	-1.794457	1.920017
O	-0.776631	-0.244792	0.529880
H	-1.318284	-0.982375	0.170496
H	0.073849	-3.445398	1.075141
H	-1.029734	2.976114	-0.894440
H	2.051876	2.231139	-0.786782
O	-0.358869	-1.373636	-2.836756
H	-0.539007	-0.419901	-2.726313
O	1.550214	3.168052	0.617645
H	1.434206	2.422972	1.215501
H	0.423411	-1.497305	-2.291652
H	0.634322	3.433727	0.384799
O	-1.072451	3.572953	-0.133631
H	-1.551971	3.054197	0.539688
O	-0.009182	-4.085777	0.353913
H	0.694615	-3.816092	-0.238805
O	2.152259	1.577845	-1.514865
H	2.276895	0.741387	-1.058165
O	-2.330317	1.740716	1.585366
H	-1.727603	1.000396	1.362487
H	-3.164219	1.496292	1.181007
O	-0.552123	1.241639	-1.862821
H	0.413603	1.425057	-1.882670
H	-0.670468	0.788372	-1.005084
O	-2.037824	-2.312295	-0.764774
H	-1.523744	-3.059525	-0.422767
H	-1.594497	-2.076370	-1.599575

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	1.417604
B1	F2	1.397617
B1	F3	1.429240
B1	O5	1.445290
O5	H6	0.983145
H7	O18	0.968065
H8	O16	0.967921
H9	O20	0.983349
O10	H11	0.976861
O10	H14	0.961454
O12	H15	0.981661
O12	H13	0.962307
O16	H17	0.975913
O18	H19	0.958840
O20	H21	0.961130
O22	H23	0.980313
O22	H24	0.958458
O25	H27	0.977328
O25	H26	0.983190
O28	H29	0.969330
O28	H30	0.974214

Total SCF energy

	Value	Units
Total Energy	-1010.05038010	Eh
Nuclear Repulsion	1074.28897538	Eh
Electronic Energy	-2084.33935548	Eh
One Electron Energy	-3557.49281888	Eh
Two Electron Energy	1473.15346340	Eh
Potential Energy	-2014.05953607	Eh
Kinetic Energy	1004.00915597	Eh
Virial Ratio	2.00601710

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.80681	7.66435	-0.14245
y	6.96154	-7.89704	-0.93551
z	-11.16486	11.10209	-0.06276
μ [Debye]			2.41056

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0503801	Eh
Dispersion correction	-0.0134137	Eh
Final Single Point Energy	-1009.95447918	Eh
Nuclear Repulsion	1074.28897538	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.502835	-0.699247	1.034798
F	1.139549	0.349588	1.703958
F	1.354689	-1.142095	-0.023867
F	0.350856	-1.796438	1.919955
O	-0.772551	-0.244311	0.530320
H	-1.315461	-0.981307	0.170503
H	0.075040	-3.442799	1.075781
H	-1.031971	2.979588	-0.895447
H	2.051137	2.230483	-0.788399
O	-0.355855	-1.370889	-2.837807
H	-0.539436	-0.418408	-2.722264
O	1.547555	3.164343	0.616957
H	1.430322	2.420614	1.216621
H	0.423828	-1.495406	-2.289310
H	0.632241	3.432151	0.384187
O	-1.075491	3.575444	-0.133610
H	-1.554059	3.054990	0.538777
O	-0.013343	-4.084523	0.355965
H	0.691651	-3.821439	-0.239110
O	2.152184	1.576316	-1.516070
H	2.274687	0.739262	-1.059141
O	-2.331443	1.738795	1.583615
H	-1.726897	0.999611	1.361813
H	-3.163871	1.492584	1.177605
O	-0.553099	1.245054	-1.862149
H	0.413834	1.421378	-1.884064
H	-0.671268	0.788904	-1.005902
O	-2.036875	-2.306738	-0.764017
H	-1.524076	-3.054653	-0.420921
H	-1.592805	-2.072715	-1.599228

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	1.417896
B1	F2	1.397582
B1	F3	1.429175
B1	O5	1.445017
O5	H6	0.983556
H7	O18	0.968378
H8	O16	0.968160
H9	O20	0.983692
O10	H11	0.976869
O10	H14	0.961384
O12	H15	0.981684
O12	H13	0.962535
O16	H17	0.975707
O18	H19	0.959346
O20	H21	0.961483
O22	H23	0.980339
O22	H24	0.958332
O25	H27	0.977341
O25	H26	0.983122
O28	H29	0.969564
O28	H30	0.974445

Total SCF energy

	Value	Units
Total Energy	-1010.05041574	Eh
Nuclear Repulsion	1074.30933671	Eh
Electronic Energy	-2084.35975245	Eh
One Electron Energy	-3557.52706431	Eh
Two Electron Energy	1473.16731186	Eh
Potential Energy	-2014.05559523	Eh
Kinetic Energy	1004.00517950	Eh
Virial Ratio	2.00602112

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.83880	7.69244	-0.14636
y	6.97072	-7.91449	-0.94376
z	-11.16953	11.10669	-0.06284
μ [Debye]			2.43278

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05041574	Eh
Dispersion correction	-0.01341701	Eh
Final Single Point Energy	-1009.95449242	Eh
Nuclear Repulsion	1074.30933671	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.509602	-0.701180	1.034352
F	1.149920	0.343923	1.705574
F	1.362121	-1.143052	-0.023848
F	0.357271	-1.800053	1.918165
O	-0.764668	-0.243308	0.531795
H	-1.309083	-0.979809	0.170868
H	0.073299	-3.436412	1.075826
H	-1.036625	2.984847	-0.898060
H	2.051797	2.226881	-0.790223
O	-0.351136	-1.367499	-2.836885
H	-0.536515	-0.415677	-2.718302
O	1.541992	3.157143	0.615213
H	1.424609	2.414346	1.216852
H	0.426204	-1.492589	-2.285397
H	0.626904	3.428381	0.385601
O	-1.081001	3.579272	-0.134275
H	-1.561644	3.057118	0.534955
O	-0.020731	-4.085049	0.361778
H	0.683534	-3.831145	-0.239587
O	2.150923	1.571970	-1.518602
H	2.271425	0.733429	-1.062126
O	-2.333078	1.735236	1.579892
H	-1.726099	0.997059	1.360437
H	-3.162863	1.485348	1.171023
O	-0.554982	1.247739	-1.861387
H	0.411537	1.425887	-1.883242
H	-0.670844	0.794011	-1.003639
O	-2.035620	-2.297503	-0.762082
H	-1.523259	-3.045444	-0.416789
H	-1.591056	-2.065723	-1.598265

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	1.418398
B1	F2	1.397421
B1	F3	1.428925
B1	O5	1.444290
O5	H6	0.984424
H7	O18	0.969245
H8	O16	0.968854
H9	O20	0.984515
O10	H11	0.976930
O10	H14	0.961272
O12	H15	0.981671
O12	H13	0.963066
O16	H17	0.975465
O18	H19	0.960258
O20	H21	0.962311
O22	H23	0.980556
O22	H24	0.958207
O25	H27	0.977254
O25	H26	0.983043
O28	H29	0.970132
O28	H30	0.974967

Total SCF energy

	Value	Units
Total Energy	-1010.05051460	Eh
Nuclear Repulsion	1074.44807177	Eh
Electronic Energy	-2084.49858636	Eh
One Electron Energy	-3557.79830543	Eh
Two Electron Energy	1473.29971906	Eh
Potential Energy	-2014.04831478	Eh
Kinetic Energy	1003.99780018	Eh
Virial Ratio	2.00602861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.90654	7.75360	-0.15294
y	6.99636	-7.93425	-0.93789
z	-11.17194	11.10526	-0.06669
μ [Debye]			2.42135

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0505146	Eh
Dispersion correction	-0.01342537	Eh
Final Single Point Energy	-1009.95449849	Eh
Nuclear Repulsion	1074.44807177	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.516686	-0.701491	1.033759
F	1.158946	0.340524	1.707755
F	1.367471	-1.141076	-0.026531
F	0.363911	-1.803392	1.914499
O	-0.757337	-0.241629	0.534238
H	-1.302484	-0.977045	0.171161
H	0.071963	-3.431925	1.076787
H	-1.043130	2.988685	-0.900027
H	2.051328	2.221531	-0.788105
O	-0.348790	-1.364041	-2.832603
H	-0.532746	-0.411632	-2.715193
O	1.536994	3.151712	0.615804
H	1.419787	2.405649	1.213530
H	0.429835	-1.489097	-2.282899
H	0.622318	3.423666	0.386151
O	-1.086243	3.581902	-0.135122
H	-1.567572	3.058605	0.532826
O	-0.030203	-4.083615	0.366129
H	0.675372	-3.840179	-0.237961
O	2.150219	1.570418	-1.520011
H	2.268449	0.729285	-1.067455
O	-2.335702	1.732036	1.575247
H	-1.723689	0.996607	1.359292
H	-3.162244	1.475541	1.163434
O	-0.555858	1.252786	-1.859313
H	0.411596	1.425982	-1.885017
H	-0.669347	0.797797	-1.002023
O	-2.033509	-2.289380	-0.758641
H	-1.525005	-3.040703	-0.414478
H	-1.589057	-2.059366	-1.595549

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	1.418883
B1	F2	1.397342
B1	F3	1.428735
B1	O5	1.443651
O5	H6	0.984808
H7	O18	0.969625
H8	O16	0.968940
H9	O20	0.984588
O10	H11	0.977092
O10	H14	0.961286
O12	H15	0.981495
O12	H13	0.963132
O16	H17	0.975537
O18	H19	0.960220
O20	H21	0.962440
O22	H23	0.980843
O22	H24	0.958411
O25	H27	0.977160
O25	H26	0.983171
O28	H29	0.970315
O28	H30	0.975120

Total SCF energy

	Value	Units
Total Energy	-1010.05068576	Eh
Nuclear Repulsion	1074.78038674	Eh
Electronic Energy	-2084.83107250	Eh
One Electron Energy	-3558.45875742	Eh
Two Electron Energy	1473.62768492	Eh
Potential Energy	-2014.04799023	Eh
Kinetic Energy	1003.99730447	Eh
Virial Ratio	2.00602928

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-7.96107	7.81173	-0.14934
y	6.98937	-7.94720	-0.95783
z	-11.17662	11.09477	-0.08185
μ [Debye]			2.47280

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05068576	Eh
Dispersion correction	-0.01343753	Eh
Final Single Point Energy	-1009.95449773	Eh
Nuclear Repulsion	1074.78038674	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.521916	-0.699987	1.032171
F	1.163950	0.340890	1.707978
F	1.370481	-1.136008	-0.031305
F	0.371455	-1.804802	1.910084
O	-0.753258	-0.240319	0.536131
H	-1.298214	-0.975330	0.172260
H	0.067763	-3.430012	1.077528
H	-1.045083	2.989334	-0.899743
H	2.048037	2.219522	-0.790532
O	-0.346690	-1.362612	-2.830245
H	-0.533720	-0.410838	-2.711737
O	1.534405	3.145589	0.616906
H	1.415753	2.398411	1.212645
H	0.431806	-1.486621	-2.279878
H	0.620548	3.418865	0.385740
O	-1.089975	3.582640	-0.135330
H	-1.570304	3.058029	0.532561
O	-0.037330	-4.083101	0.368778
H	0.668763	-3.844280	-0.235289
O	2.151431	1.568580	-1.521588
H	2.267997	0.728194	-1.068061
O	-2.338340	1.729438	1.571387
H	-1.722074	0.996788	1.357667
H	-3.162503	1.467537	1.157751
O	-0.554452	1.254327	-1.859196
H	0.412194	1.432459	-1.883781
H	-0.667287	0.801130	-1.000954
O	-2.032222	-2.285024	-0.757228
H	-1.527760	-3.038424	-0.411946
H	-1.585315	-2.056223	-1.593055

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	1.419150
B1	F2	1.397264
B1	F3	1.428691
B1	O5	1.443405
O5	H6	0.984693
H7	O18	0.969483
H8	O16	0.968687
H9	O20	0.984306
O10	H11	0.977189
O10	H14	0.961425
O12	H15	0.981454
O12	H13	0.962942
O16	H17	0.975711
O18	H19	0.959427
O20	H21	0.962041
O22	H23	0.980936
O22	H24	0.958609
O25	H27	0.977087
O25	H26	0.983229
O28	H29	0.970213
O28	H30	0.975030

Total SCF energy

	Value	Units
Total Energy	-1010.05085217	Eh
Nuclear Repulsion	1075.12381908	Eh
Electronic Energy	-2085.17467125	Eh
One Electron Energy	-3559.12813615	Eh
Two Electron Energy	1473.95346491	Eh
Potential Energy	-2014.05229883	Eh
Kinetic Energy	1004.00144667	Eh
Virial Ratio	2.00602530

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00661	7.85609	-0.15051
y	6.97571	-7.93934	-0.96363
z	-11.15427	11.07657	-0.07770
μ [Debye]			2.48690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05085217	Eh
Dispersion correction	-0.01345054	Eh
Final Single Point Energy	-1009.9545031	Eh
Nuclear Repulsion	1075.12381908	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.524844	-0.698151	1.030768
F	1.165919	0.343145	1.706673
F	1.372346	-1.131363	-0.034806
F	0.378769	-1.804153	1.907862
O	-0.751954	-0.239646	0.537361
H	-1.296983	-0.974741	0.174540
H	0.064917	-3.429090	1.078063
H	-1.044994	2.989236	-0.899470
H	2.050762	2.219695	-0.790845
O	-0.347560	-1.362304	-2.826746
H	-0.531626	-0.409494	-2.713397
O	1.533086	3.141696	0.617115
H	1.415047	2.395348	1.213869
H	0.432910	-1.485256	-2.278908
H	0.619146	3.416780	0.388855
O	-1.091219	3.581475	-0.134511
H	-1.573904	3.056651	0.531589
O	-0.042976	-4.083071	0.370824
H	0.664064	-3.848604	-0.233744
O	2.151166	1.569817	-1.522853
H	2.269967	0.729201	-1.070569
O	-2.340374	1.727071	1.569142
H	-1.722529	0.995553	1.357124
H	-3.163179	1.463449	1.154182
O	-0.553874	1.254454	-1.858968
H	0.412670	1.433349	-1.885334
H	-0.665749	0.803589	-0.999472
O	-2.032331	-2.283080	-0.756600
H	-1.530241	-3.037164	-0.409864
H	-1.584148	-2.056246	-1.592152

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	1.419110
B1	F2	1.397184
B1	F3	1.428769
B1	O5	1.443569
O5	H6	0.984409
H7	O18	0.969288
H8	O16	0.968528
H9	O20	0.984001
O10	H11	0.977024
O10	H14	0.961445
O12	H15	0.981356
O12	H13	0.962852
O16	H17	0.975763
O18	H19	0.959366
O20	H21	0.961930
O22	H23	0.980715
O22	H24	0.958487
O25	H27	0.977000
O25	H26	0.983314
O28	H29	0.970032
O28	H30	0.974920

Total SCF energy

	Value	Units
Total Energy	-1010.05094435	Eh
Nuclear Repulsion	1075.36717386	Eh
Electronic Energy	-2085.41811821	Eh
One Electron Energy	-3559.63160099	Eh
Two Electron Energy	1474.21348278	Eh
Potential Energy	-2014.05645956	Eh
Kinetic Energy	1004.00551521	Eh
Virial Ratio	2.00602131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.02816	7.88601	-0.14215
y	6.95551	-7.92334	-0.96783
z	-11.14009	11.05965	-0.08044
μ [Debye]			2.49481

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05094435	Eh
Dispersion correction	-0.01345402	Eh
Final Single Point Energy	-1009.95450879	Eh
Nuclear Repulsion	1075.36717386	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.527452	-0.696994	1.030414
F	1.168173	0.344485	1.706403
F	1.374948	-1.129164	-0.035665
F	0.384013	-1.803128	1.907588
O	-0.750123	-0.239079	0.538103
H	-1.295682	-0.973776	0.175262
H	0.064552	-3.427658	1.078767
H	-1.044588	2.989663	-0.898920
H	2.051039	2.220225	-0.790059
O	-0.347102	-1.362434	-2.825603
H	-0.531887	-0.409720	-2.712960
O	1.532397	3.141503	0.618613
H	1.415442	2.392828	1.212845
H	0.433145	-1.484288	-2.277274
H	0.618314	3.415303	0.390113
O	-1.092539	3.580608	-0.132977
H	-1.575933	3.054687	0.531599
O	-0.048162	-4.083391	0.373716
H	0.659206	-3.854973	-0.233635
O	2.152568	1.572760	-1.524222
H	2.271303	0.730539	-1.074505
O	-2.343326	1.724199	1.567774
H	-1.723318	0.994288	1.356710
H	-3.164367	1.459861	1.150035
O	-0.552732	1.254928	-1.859635
H	0.413914	1.433397	-1.885641
H	-0.665118	0.803884	-1.000376
O	-2.033223	-2.281273	-0.755613
H	-1.531358	-3.036054	-0.410208
H	-1.585034	-2.053089	-1.590913

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	1.418993
B1	F2	1.397198
B1	F3	1.428826
B1	O5	1.443695
O5	H6	0.984412
H7	O18	0.969426
H8	O16	0.968599
H9	O20	0.984131
O10	H11	0.976984
O10	H14	0.961404
O12	H15	0.981186
O12	H13	0.962966
O16	H17	0.975666
O18	H19	0.959906
O20	H21	0.962122
O22	H23	0.980677
O22	H24	0.958378
O25	H27	0.976933
O25	H26	0.983327
O28	H29	0.969983
O28	H30	0.975022

Total SCF energy

	Value	Units
Total Energy	-1010.05092658	Eh
Nuclear Repulsion	1075.28050656	Eh
Electronic Energy	-2085.33143314	Eh
One Electron Energy	-3559.45283921	Eh
Two Electron Energy	1474.12140607	Eh
Potential Energy	-2014.05550966	Eh
Kinetic Energy	1004.00458308	Eh
Virial Ratio	2.00602223

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05194	7.91144	-0.14050
y	6.93745	-7.91510	-0.97765
z	-11.14470	11.05574	-0.08896
μ [Debye]			2.52068

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05092658	Eh
Dispersion correction	-0.01345251	Eh
Final Single Point Energy	-1009.95451278	Eh
Nuclear Repulsion	1075.28050656	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF30_orca
B	0.527452	-0.696994	1.030414
F	1.168173	0.344485	1.706403
F	1.374948	-1.129164	-0.035665
F	0.384013	-1.803128	1.907588
O	-0.750123	-0.239079	0.538103
H	-1.295682	-0.973776	0.175262
H	0.064552	-3.427658	1.078767
H	-1.044588	2.989663	-0.898920
H	2.051039	2.220225	-0.790059
O	-0.347102	-1.362434	-2.825603
H	-0.531887	-0.409720	-2.712960
O	1.532397	3.141503	0.618613
H	1.415442	2.392828	1.212845
H	0.433145	-1.484288	-2.277274
H	0.618314	3.415303	0.390113
O	-1.092539	3.580608	-0.132977
H	-1.575933	3.054687	0.531599
O	-0.048162	-4.083391	0.373716
H	0.659206	-3.854973	-0.233635
O	2.152568	1.572760	-1.524222
H	2.271303	0.730539	-1.074505
O	-2.343326	1.724199	1.567774
H	-1.723318	0.994288	1.356710
H	-3.164367	1.459861	1.150035
O	-0.552732	1.254928	-1.859635
H	0.413914	1.433397	-1.885641
H	-0.665118	0.803884	-1.000376
O	-2.033223	-2.281273	-0.755613
H	-1.531358	-3.036054	-0.410208
H	-1.585034	-2.053089	-1.590913

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	1.418993
B1	F2	1.397198
B1	F3	1.428826
B1	O5	1.443695
O5	H6	0.984412
H7	O18	0.969426
H8	O16	0.968599
H9	O20	0.984131
O10	H11	0.976984
O10	H14	0.961404
O12	H15	0.981186
O12	H13	0.962966
O16	H17	0.975666
O18	H19	0.959906
O20	H21	0.962122
O22	H23	0.980677
O22	H24	0.958378
O25	H27	0.976933
O25	H26	0.983327
O28	H29	0.969983
O28	H30	0.975022

Total SCF energy

	Value	Units
Total Energy	-1010.05091498	Eh
Nuclear Repulsion	1075.28050656	Eh
Electronic Energy	-2085.33142154	Eh
One Electron Energy	-3559.45233424	Eh
Two Electron Energy	1474.12091270	Eh
Potential Energy	-2014.05478257	Eh
Kinetic Energy	1004.00386759	Eh
Virial Ratio	2.00602293

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	-8.05194	7.91141	-0.14053
y	6.93745	-7.91511	-0.97767
z	-11.14470	11.05580	-0.08890
μ [Debye]			2.52072

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05091498	Eh
Dispersion correction	-0.01345251	Eh
Final Single Point Energy	-1009.95450118	Eh
Nuclear Repulsion	1075.28050656	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497898
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

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

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

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

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

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

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

Total SCF energy

Population analysis

Mulliken atomic charges