/9H2O/9Agua-BF3/acidity/gas CONF58

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.936801	-1.112774	-0.242256
F	-1.415158	-0.453738	0.917299
F	-0.819325	-2.481403	0.055383
F	-1.883720	-0.916828	-1.266903
O	0.326953	-0.549543	-0.686684
H	1.103081	-0.884796	-0.200847
H	0.625975	2.523887	-1.075110
H	1.760448	1.923639	1.179923
H	3.039241	-2.026204	0.517640
O	-2.312687	2.190108	-1.133649
H	-1.601150	2.305375	-0.490392
O	0.270147	-0.090287	-3.398753
H	-0.640515	-0.371227	-3.510578
H	-2.412563	1.233932	-1.179233
H	0.437882	-0.316232	-2.461977
O	2.268936	1.523573	1.911248
H	2.621967	0.707703	1.536651
O	0.550009	2.146435	-0.181182
H	0.434849	1.188071	-0.346909
O	2.508859	-1.317135	0.882988
H	1.965454	-1.721816	1.611783
O	0.863814	-2.236478	2.728198
H	0.595880	-1.349639	3.073846
H	0.134424	-2.501436	2.156530
O	-0.015804	2.711750	-2.931275
H	-0.911778	2.669664	-2.566389
H	0.155030	1.797992	-3.220706
O	0.186394	0.318264	3.301191
H	0.937916	0.819316	2.918901
H	-0.491799	0.355830	2.617530

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	O5	1.453210
B1	F3	1.405537
B1	F2	1.416941
B1	F4	1.408883
O5	H6	0.975093
H7	O18	0.973318
H8	O16	0.976447
H9	O20	0.957895
O10	H14	0.962458
O10	H11	0.966101
O12	H13	0.959551
O12	H15	0.978129
O16	H17	0.964675
O18	H19	0.979382
O20	H21	0.995087
O22	H23	0.988810
O22	H24	0.963855
O25	H27	0.973606
O25	H26	0.968340
O28	H30	0.963716
O28	H29	0.980808

Total SCF energy

	Value	Units
Total Energy	-1010.04883136	Eh
Nuclear Repulsion	1072.84129966	Eh
Electronic Energy	-2082.89013102	Eh
One Electron Energy	-3554.96572666	Eh
Two Electron Energy	1472.07559564	Eh
Potential Energy	-2014.04553881	Eh
Kinetic Energy	1003.99670744	Eh
Virial Ratio	2.00602803

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.20768	-11.60871	0.59897
y	10.64158	-11.94741	-1.30583
z	0.97644	-1.23022	-0.25378
μ [Debye]			3.70819

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04883136	Eh
Dispersion correction	-0.01337966	Eh
Final Single Point Energy	-1009.95338054	Eh
Nuclear Repulsion	1072.84129966	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.939420	-1.115579	-0.240311
F	-1.419023	-0.458159	0.918949
F	-0.818875	-2.483448	0.058094
F	-1.887438	-0.922586	-1.264835
O	0.323753	-0.549976	-0.685122
H	1.099693	-0.885336	-0.199402
H	0.625284	2.523516	-1.075883
H	1.760639	1.923436	1.178560
H	3.039284	-2.022894	0.516171
O	-2.312395	2.191623	-1.138122
H	-1.600676	2.306743	-0.495504
O	0.270041	-0.090080	-3.398586
H	-0.641130	-0.371026	-3.507047
H	-2.415042	1.235441	-1.180436
H	0.439133	-0.310991	-2.461145
O	2.267565	1.521353	1.909724
H	2.621334	0.706310	1.534457
O	0.550529	2.148043	-0.181198
H	0.432763	1.189625	-0.344665
O	2.506358	-1.315253	0.880077
H	1.965191	-1.720687	1.610448
O	0.866386	-2.235236	2.726848
H	0.599892	-1.347959	3.072180
H	0.135927	-2.500055	2.157099
O	-0.014107	2.713478	-2.932753
H	-0.907727	2.667550	-2.563183
H	0.164327	1.798110	-3.212983
O	0.186176	0.318041	3.300714
H	0.938390	0.817928	2.918253
H	-0.490873	0.354091	2.615851

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	O5	1.453743
B1	F3	1.405220
B1	F2	1.416370
B1	F4	1.409125
O5	H6	0.974922
H7	O18	0.973154
H8	O16	0.976343
H9	O20	0.957702
O10	H14	0.962606
O10	H11	0.965792
O12	H13	0.959649
O12	H15	0.977849
O16	H17	0.964507
O18	H19	0.979365
O20	H21	0.995329
O22	H23	0.988703
O22	H24	0.963490
O25	H27	0.973790
O25	H26	0.968116
O28	H30	0.963708
O28	H29	0.980811

Total SCF energy

	Value	Units
Total Energy	-1010.04884675	Eh
Nuclear Repulsion	1072.75686776	Eh
Electronic Energy	-2082.80571451	Eh
One Electron Energy	-3554.77508966	Eh
Two Electron Energy	1471.96937515	Eh
Potential Energy	-2014.04948110	Eh
Kinetic Energy	1004.00063435	Eh
Virial Ratio	2.00602411

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.23790	-11.62971	0.60819
y	10.67345	-11.97630	-1.30285
z	0.97209	-1.21077	-0.23869
μ [Debye]			3.70466

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04884675	Eh
Dispersion correction	-0.0133824	Eh
Final Single Point Energy	-1009.95340793	Eh
Nuclear Repulsion	1072.75686776	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.943171	-1.118613	-0.237377
F	-1.424382	-0.463406	0.921706
F	-0.818738	-2.485887	0.060847
F	-1.892013	-0.927818	-1.261913
O	0.319228	-0.549548	-0.681933
H	1.095204	-0.885783	-0.196998
H	0.627197	2.524276	-1.073907
H	1.760271	1.922851	1.177695
H	3.039385	-2.017666	0.512826
O	-2.309808	2.192913	-1.145449
H	-1.601584	2.308159	-0.499333
O	0.271799	-0.087762	-3.394939
H	-0.639341	-0.368793	-3.504684
H	-2.416755	1.236840	-1.183201
H	0.440168	-0.313030	-2.458882
O	2.267154	1.518545	1.907527
H	2.619880	0.703715	1.531097
O	0.548570	2.149830	-0.179300
H	0.430280	1.191414	-0.341733
O	2.503925	-1.312046	0.876609
H	1.964577	-1.719689	1.607555
O	0.870771	-2.233163	2.725581
H	0.602706	-1.346545	3.071201
H	0.139688	-2.500089	2.158020
O	-0.006796	2.711821	-2.925395
H	-0.904066	2.669339	-2.564701
H	0.166293	1.798742	-3.215679
O	0.187351	0.317462	3.299687
H	0.938533	0.817967	2.915939
H	-0.490360	0.352009	2.615368

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	O5	1.454344
B1	F3	1.404941
B1	F2	1.415745
B1	F4	1.409389
O5	H6	0.974861
H7	O18	0.972992
H8	O16	0.976242
H9	O20	0.957578
O10	H14	0.962776
O10	H11	0.965572
O12	H13	0.959791
O12	H15	0.977393
O16	H17	0.964398
O18	H19	0.979254
O20	H21	0.995666
O22	H23	0.988637
O22	H24	0.963254
O25	H27	0.973621
O25	H26	0.967987
O28	H30	0.963731
O28	H29	0.980837

Total SCF energy

	Value	Units
Total Energy	-1010.04894877	Eh
Nuclear Repulsion	1072.92157528	Eh
Electronic Energy	-2082.97052405	Eh
One Electron Energy	-3555.12903597	Eh
Two Electron Energy	1472.15851191	Eh
Potential Energy	-2014.05473414	Eh
Kinetic Energy	1004.00578537	Eh
Virial Ratio	2.00601905

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.26044	-11.65947	0.60097
y	10.70649	-12.00426	-1.29778
z	0.94008	-1.19215	-0.25206
μ [Debye]			3.69123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04894877	Eh
Dispersion correction	-0.01338613	Eh
Final Single Point Energy	-1009.95342977	Eh
Nuclear Repulsion	1072.92157528	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.946827	-1.119670	-0.235147
F	-1.429276	-0.465657	0.924122
F	-0.819768	-2.487316	0.061271
F	-1.895149	-0.928261	-1.260000
O	0.314680	-0.548127	-0.678902
H	1.091714	-0.885400	-0.195818
H	0.625398	2.524242	-1.072306
H	1.759288	1.921988	1.177313
H	3.039416	-2.014642	0.509224
O	-2.312295	2.192222	-1.146787
H	-1.601313	2.308888	-0.503488
O	0.273549	-0.088639	-3.392020
H	-0.638601	-0.365552	-3.503248
H	-2.413039	1.235948	-1.189999
H	0.438615	-0.313983	-2.455155
O	2.268602	1.517841	1.905693
H	2.617715	0.701272	1.529069
O	0.545455	2.150495	-0.177052
H	0.426768	1.192197	-0.339016
O	2.503118	-1.309826	0.873781
H	1.965782	-1.717608	1.606510
O	0.875287	-2.232448	2.725343
H	0.604215	-1.346703	3.071771
H	0.143898	-2.502280	2.158932
O	-0.000336	2.711544	-2.924005
H	-0.899062	2.671158	-2.565897
H	0.170142	1.798108	-3.214746
O	0.189605	0.316413	3.298015
H	0.939198	0.818286	2.912404
H	-0.490813	0.351581	2.616350

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	O5	1.454297
B1	F3	1.405156
B1	F2	1.415766
B1	F4	1.409353
O5	H6	0.975144
H7	O18	0.973426
H8	O16	0.976357
H9	O20	0.957749
O10	H14	0.962537
O10	H11	0.965888
O12	H13	0.959724
O12	H15	0.977621
O16	H17	0.964630
O18	H19	0.979109
O20	H21	0.995946
O22	H23	0.988957
O22	H24	0.963618
O25	H27	0.973632
O25	H26	0.968288
O28	H30	0.963780
O28	H29	0.981051

Total SCF energy

	Value	Units
Total Energy	-1010.04896800	Eh
Nuclear Repulsion	1072.90768254	Eh
Electronic Energy	-2082.95665054	Eh
One Electron Energy	-3555.09666222	Eh
Two Electron Energy	1472.14001168	Eh
Potential Energy	-2014.05097488	Eh
Kinetic Energy	1004.00200687	Eh
Virial Ratio	2.00602286

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.28488	-11.68348	0.60140
y	10.71814	-12.01580	-1.29766
z	0.91861	-1.17768	-0.25908
μ [Debye]			3.69456

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.048968	Eh
Dispersion correction	-0.01338981	Eh
Final Single Point Energy	-1009.95344396	Eh
Nuclear Repulsion	1072.90768254	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.953577	-1.120631	-0.231508
F	-1.439023	-0.469430	0.928210
F	-0.822365	-2.488902	0.061899
F	-1.900544	-0.928731	-1.257432
O	0.306646	-0.545020	-0.673243
H	1.085643	-0.883907	-0.193748
H	0.624356	2.522442	-1.069643
H	1.758067	1.921069	1.174728
H	3.039748	-2.008297	0.502022
O	-2.308986	2.190180	-1.157268
H	-1.604937	2.309763	-0.506173
O	0.274657	-0.089303	-3.385586
H	-0.638125	-0.362190	-3.500676
H	-2.410225	1.233960	-1.197272
H	0.434325	-0.315088	-2.447299
O	2.268472	1.516454	1.902323
H	2.615596	0.699068	1.524652
O	0.536666	2.152027	-0.172985
H	0.418874	1.193301	-0.332863
O	2.501420	-1.306127	0.869259
H	1.967675	-1.715946	1.604007
O	0.883571	-2.232238	2.725567
H	0.610986	-1.345968	3.071072
H	0.151300	-2.505263	2.161096
O	0.011475	2.712430	-2.922639
H	-0.890501	2.674245	-2.571766
H	0.182307	1.797322	-3.208452
O	0.192089	0.314163	3.295339
H	0.941334	0.816100	2.908227
H	-0.490955	0.350636	2.616323

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	O5	1.454173
B1	F3	1.405514
B1	F2	1.415862
B1	F4	1.409288
O5	H6	0.975498
H7	O18	0.974111
H8	O16	0.976535
H9	O20	0.957968
O10	H14	0.962396
O10	H11	0.966390
O12	H13	0.959627
O12	H15	0.978190
O16	H17	0.965013
O18	H19	0.979077
O20	H21	0.996338
O22	H23	0.989520
O22	H24	0.964049
O25	H27	0.973805
O25	H26	0.968571
O28	H30	0.963816
O28	H29	0.981409

Total SCF energy

	Value	Units
Total Energy	-1010.04906385	Eh
Nuclear Repulsion	1073.03116278	Eh
Electronic Energy	-2083.08022663	Eh
One Electron Energy	-3555.35030605	Eh
Two Electron Energy	1472.27007941	Eh
Potential Energy	-2014.04432923	Eh
Kinetic Energy	1003.99526538	Eh
Virial Ratio	2.00602971

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.33595	-11.73398	0.60196
y	10.73155	-12.02948	-1.29793
z	0.89544	-1.15253	-0.25709
μ [Debye]			3.69487

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04906385	Eh
Dispersion correction	-0.01339905	Eh
Final Single Point Energy	-1009.95346347	Eh
Nuclear Repulsion	1073.03116278	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.960851	-1.121005	-0.227921
F	-1.451001	-0.472433	0.931189
F	-0.826056	-2.488964	0.065374
F	-1.906286	-0.931905	-1.255764
O	0.298900	-0.541979	-0.666677
H	1.079125	-0.881613	-0.189987
H	0.619345	2.523352	-1.063630
H	1.756900	1.920926	1.174064
H	3.040619	-2.000926	0.493369
O	-2.308398	2.189000	-1.169508
H	-1.608334	2.310908	-0.514759
O	0.275589	-0.090519	-3.377175
H	-0.637804	-0.359412	-3.497286
H	-2.409775	1.232533	-1.206187
H	0.428854	-0.315025	-2.437217
O	2.268294	1.513663	1.899581
H	2.615930	0.698359	1.517752
O	0.531268	2.153175	-0.166963
H	0.407691	1.194964	-0.327382
O	2.499970	-1.302540	0.864149
H	1.970419	-1.716084	1.600124
O	0.892210	-2.232021	2.725092
H	0.618635	-1.344927	3.068507
H	0.158904	-2.508303	2.163860
O	0.025839	2.711981	-2.920970
H	-0.877918	2.676642	-2.574923
H	0.194653	1.795750	-3.204820
O	0.195356	0.311195	3.293146
H	0.943434	0.814376	2.905078
H	-0.489536	0.347009	2.616012

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	O5	1.454218
B1	F3	1.405526
B1	F2	1.415778
B1	F4	1.409279
O5	H6	0.975364
H7	O18	0.974064
H8	O16	0.976607
H9	O20	0.957874
O10	H14	0.962524
O10	H11	0.966254
O12	H13	0.959696
O12	H15	0.978475
O16	H17	0.965072
O18	H19	0.979374
O20	H21	0.996545
O22	H23	0.989804
O22	H24	0.963873
O25	H27	0.973934
O25	H26	0.968387
O28	H30	0.963779
O28	H29	0.981534

Total SCF energy

	Value	Units
Total Energy	-1010.04911312	Eh
Nuclear Repulsion	1073.13755644	Eh
Electronic Energy	-2083.18666955	Eh
One Electron Energy	-3555.55965749	Eh
Two Electron Energy	1472.37298794	Eh
Potential Energy	-2014.04477631	Eh
Kinetic Energy	1003.99566319	Eh
Virial Ratio	2.00602936

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.39051	-11.79152	0.59899
y	10.75129	-12.04096	-1.28967
z	0.86441	-1.12768	-0.26327
μ [Debye]			3.67582

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04911312	Eh
Dispersion correction	-0.01340729	Eh
Final Single Point Energy	-1009.95348634	Eh
Nuclear Repulsion	1073.13755644	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.965700	-1.119850	-0.225872
F	-1.459543	-0.470532	0.930982
F	-0.829917	-2.486780	0.070289
F	-1.909350	-0.934272	-1.256024
O	0.294336	-0.539626	-0.662441
H	1.074938	-0.878732	-0.186739
H	0.621345	2.521594	-1.059401
H	1.752439	1.920583	1.174713
H	3.040718	-1.998546	0.486421
O	-2.310724	2.189456	-1.176990
H	-1.610802	2.310737	-0.522877
O	0.275130	-0.091543	-3.370601
H	-0.638117	-0.359433	-3.494204
H	-2.411119	1.232755	-1.214989
H	0.424903	-0.313548	-2.429565
O	2.268210	1.514519	1.897818
H	2.616182	0.700395	1.514344
O	0.524273	2.155465	-0.162366
H	0.403814	1.196047	-0.319958
O	2.500091	-1.301418	0.858731
H	1.975157	-1.714943	1.597898
O	0.897637	-2.232637	2.723048
H	0.623146	-1.346050	3.066902
H	0.163068	-2.510452	2.165068
O	0.034449	2.710631	-2.918782
H	-0.870973	2.675250	-2.578298
H	0.204434	1.794276	-3.201808
O	0.198963	0.307838	3.291826
H	0.945957	0.812060	2.903201
H	-0.486964	0.342962	2.615770

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	O5	1.454284
B1	F3	1.405221
B1	F2	1.415559
B1	F4	1.409300
O5	H6	0.975000
H7	O18	0.973727
H8	O16	0.976621
H9	O20	0.957538
O10	H14	0.962704
O10	H11	0.965642
O12	H13	0.959720
O12	H15	0.978400
O16	H17	0.964850
O18	H19	0.979708
O20	H21	0.996457
O22	H23	0.989756
O22	H24	0.963387
O25	H27	0.974015
O25	H26	0.967972
O28	H30	0.963733
O28	H29	0.981463

Total SCF energy

	Value	Units
Total Energy	-1010.04911697	Eh
Nuclear Repulsion	1073.23478606	Eh
Electronic Energy	-2083.28390303	Eh
One Electron Energy	-3555.74585853	Eh
Two Electron Energy	1472.46195551	Eh
Potential Energy	-2014.05200251	Eh
Kinetic Energy	1004.00288554	Eh
Virial Ratio	2.00602213

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.43960	-11.83015	0.60945
y	10.74256	-12.03492	-1.29236
z	0.84789	-1.11271	-0.26482
μ [Debye]			3.69371

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04911697	Eh
Dispersion correction	-0.01341324	Eh
Final Single Point Energy	-1009.95350469	Eh
Nuclear Repulsion	1073.23478606	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.965477	-1.117380	-0.225259
F	-1.458798	-0.464562	0.929730
F	-0.832148	-2.483958	0.072773
F	-1.907536	-0.931497	-1.256788
O	0.295563	-0.539293	-0.661678
H	1.075890	-0.879071	-0.185993
H	0.621668	2.522583	-1.056687
H	1.751425	1.922349	1.176168
H	3.040230	-1.999558	0.482952
O	-2.312578	2.189569	-1.180812
H	-1.615074	2.311142	-0.524039
O	0.274718	-0.093331	-3.369398
H	-0.638210	-0.361700	-3.493447
H	-2.414059	1.232943	-1.216977
H	0.424476	-0.313923	-2.428128
O	2.268216	1.517053	1.898975
H	2.617305	0.703516	1.515618
O	0.524481	2.155371	-0.160440
H	0.403507	1.196266	-0.319235
O	2.502389	-1.302112	0.858723
H	1.975716	-1.717531	1.595022
O	0.897844	-2.234675	2.722513
H	0.624133	-1.348498	3.067563
H	0.163260	-2.510909	2.163884
O	0.035381	2.708498	-2.919317
H	-0.870159	2.674881	-2.579259
H	0.204287	1.791594	-3.201048
O	0.199463	0.305563	3.291400
H	0.946368	0.810727	2.904075
H	-0.486298	0.342141	2.615206

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	O5	1.454259
B1	F3	1.405039
B1	F2	1.415463
B1	F4	1.409283
O5	H6	0.975005
H7	O18	0.973421
H8	O16	0.976621
H9	O20	0.957553
O10	H14	0.962673
O10	H11	0.965734
O12	H13	0.959608
O12	H15	0.978303
O16	H17	0.964711
O18	H19	0.979660
O20	H21	0.996039
O22	H23	0.989589
O22	H24	0.963320
O25	H27	0.973968
O25	H26	0.967870
O28	H30	0.963766
O28	H29	0.981366

Total SCF energy

	Value	Units
Total Energy	-1010.04910371	Eh
Nuclear Repulsion	1073.27152462	Eh
Electronic Energy	-2083.32062833	Eh
One Electron Energy	-3555.81914056	Eh
Two Electron Energy	1472.49851222	Eh
Potential Energy	-2014.05431530	Eh
Kinetic Energy	1004.00521159	Eh
Virial Ratio	2.00601978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.43274	-11.83185	0.60089
y	10.71462	-12.00801	-1.29340
z	0.84567	-1.11031	-0.26464
μ [Debye]			3.68690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04910371	Eh
Dispersion correction	-0.01341198	Eh
Final Single Point Energy	-1009.95351185	Eh
Nuclear Repulsion	1073.27152462	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.963298	-1.112643	-0.224355
F	-1.454116	-0.455315	0.929138
F	-0.833782	-2.479081	0.075659
F	-1.904811	-0.925982	-1.256316
O	0.299030	-0.538520	-0.662458
H	1.079140	-0.879452	-0.186988
H	0.621457	2.524485	-1.054383
H	1.751955	1.925745	1.177645
H	3.038034	-2.005665	0.481294
O	-2.315930	2.190515	-1.183094
H	-1.620941	2.312096	-0.523307
O	0.274942	-0.096011	-3.370235
H	-0.637853	-0.364862	-3.493628
H	-2.417311	1.233996	-1.219361
H	0.426008	-0.317777	-2.429497
O	2.267195	1.520822	1.901874
H	2.619933	0.708694	1.519046
O	0.526270	2.155589	-0.158767
H	0.404169	1.197095	-0.319076
O	2.504533	-1.305223	0.858080
H	1.978998	-1.717509	1.596524
O	0.895934	-2.239252	2.720918
H	0.624588	-1.352527	3.066120
H	0.161608	-2.512526	2.160074
O	0.033496	2.705068	-2.920591
H	-0.872107	2.673816	-2.580140
H	0.200368	1.787704	-3.201884
O	0.198671	0.302958	3.292158
H	0.945620	0.809509	2.907024
H	-0.485818	0.340417	2.614627

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	O5	1.454312
B1	F3	1.404968
B1	F2	1.415461
B1	F4	1.409338
O5	H6	0.975130
H7	O18	0.973279
H8	O16	0.976700
H9	O20	0.957711
O10	H14	0.962560
O10	H11	0.965976
O12	H13	0.959532
O12	H15	0.978258
O16	H17	0.964642
O18	H19	0.979448
O20	H21	0.995724
O22	H23	0.989482
O22	H24	0.963566
O25	H27	0.973924
O25	H26	0.967988
O28	H30	0.963834
O28	H29	0.981252

Total SCF energy

	Value	Units
Total Energy	-1010.04907078	Eh
Nuclear Repulsion	1073.26552669	Eh
Electronic Energy	-2083.31459747	Eh
One Electron Energy	-3555.81372453	Eh
Two Electron Energy	1472.49912706	Eh
Potential Energy	-2014.05264218	Eh
Kinetic Energy	1004.00357140	Eh
Virial Ratio	2.00602139

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.41375	-11.81845	0.59529
y	10.66670	-11.96033	-1.29363
z	0.83940	-1.10466	-0.26526
μ [Debye]			3.68186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04907078	Eh
Dispersion correction	-0.01340691	Eh
Final Single Point Energy	-1009.95351679	Eh
Nuclear Repulsion	1073.26552669	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF58_orca
B	-0.963298	-1.112643	-0.224355
F	-1.454116	-0.455315	0.929138
F	-0.833782	-2.479081	0.075659
F	-1.904811	-0.925982	-1.256316
O	0.299030	-0.538520	-0.662458
H	1.079140	-0.879452	-0.186988
H	0.621457	2.524485	-1.054383
H	1.751955	1.925745	1.177645
H	3.038034	-2.005665	0.481294
O	-2.315930	2.190515	-1.183094
H	-1.620941	2.312096	-0.523307
O	0.274942	-0.096011	-3.370235
H	-0.637853	-0.364862	-3.493628
H	-2.417311	1.233996	-1.219361
H	0.426008	-0.317777	-2.429497
O	2.267195	1.520822	1.901874
H	2.619933	0.708694	1.519046
O	0.526270	2.155589	-0.158767
H	0.404169	1.197095	-0.319076
O	2.504533	-1.305223	0.858080
H	1.978998	-1.717509	1.596524
O	0.895934	-2.239252	2.720918
H	0.624588	-1.352527	3.066120
H	0.161608	-2.512526	2.160074
O	0.033496	2.705068	-2.920591
H	-0.872107	2.673816	-2.580140
H	0.200368	1.787704	-3.201884
O	0.198671	0.302958	3.292158
H	0.945620	0.809509	2.907024
H	-0.485818	0.340417	2.614627

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	O5	1.454312
B1	F3	1.404968
B1	F2	1.415461
B1	F4	1.409338
O5	H6	0.975130
H7	O18	0.973279
H8	O16	0.976700
H9	O20	0.957711
O10	H14	0.962560
O10	H11	0.965976
O12	H13	0.959532
O12	H15	0.978258
O16	H17	0.964642
O18	H19	0.979448
O20	H21	0.995724
O22	H23	0.989482
O22	H24	0.963566
O25	H27	0.973924
O25	H26	0.967988
O28	H30	0.963834
O28	H29	0.981252

Total SCF energy

	Value	Units
Total Energy	-1010.04907858	Eh
Nuclear Repulsion	1073.26552669	Eh
Electronic Energy	-2083.31460527	Eh
One Electron Energy	-3555.81392539	Eh
Two Electron Energy	1472.49932012	Eh
Potential Energy	-2014.05314631	Eh
Kinetic Energy	1004.00406773	Eh
Virial Ratio	2.00602090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	12.41375	-11.81845	0.59530
y	10.66670	-11.96032	-1.29362
z	0.83940	-1.10471	-0.26531
μ [Debye]			3.68187

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04907858	Eh
Dispersion correction	-0.01340691	Eh
Final Single Point Energy	-1009.95352459	Eh
Nuclear Repulsion	1073.26552669	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF58_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497922
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