/9H2O/9Agua-BF3/acidity/gas CONF23

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.685524	-1.316477	-0.436199
F	-0.430752	-0.351533	-1.426173
F	0.058972	-2.480709	-0.721179
F	-0.176074	-0.813114	0.817118
O	-2.091737	-1.545350	-0.373248
H	-2.304364	-2.269636	0.215734
H	-3.218467	0.084056	-0.075953
H	2.220491	1.060959	-0.299047
H	2.094276	-2.459729	-0.852209
O	-0.338412	3.305963	0.785519
H	0.526586	2.878449	0.743338
O	2.596390	0.320893	-1.882838
H	2.865323	-0.574397	-1.583575
H	-0.853750	2.758996	1.410983
H	1.696790	0.196084	-2.197228
O	1.884513	1.233784	0.609051
H	1.068401	0.719569	0.638575
O	-3.546276	0.968188	0.148117
H	-3.074842	1.554680	-0.475836
O	3.013964	-2.174259	-0.794448
H	3.114589	-1.899770	0.135745
O	-1.753132	2.418441	-1.445477
H	-1.269131	1.609884	-1.640015
H	-1.241406	2.838526	-0.723422
O	-1.842142	1.432609	2.243684
H	-2.562442	1.318234	1.584001
H	-1.294289	0.657159	2.096363
O	2.883576	-1.121682	1.823647
H	1.988881	-1.433275	1.987621
H	2.739916	-0.204439	1.525307

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	1.443509
B1	F2	1.405729
B1	O5	1.426107
B1	F3	1.411001
O5	H6	0.957445
H7	O18	0.969204
H8	O16	0.983561
H9	O20	0.964705
O10	H14	0.977728
O10	H11	0.965800
O12	H15	0.961092
O12	H13	0.981543
O16	H17	0.965053
O18	H19	0.977517
O20	H21	0.975053
O22	H23	0.962220
O22	H24	0.979642
O25	H26	0.983410
O25	H27	0.960817
O28	H30	0.975182
O28	H29	0.961487

Total SCF energy

	Value	Units
Total Energy	-1010.04792380	Eh
Nuclear Repulsion	1064.82885464	Eh
Electronic Energy	-2074.87677844	Eh
One Electron Energy	-3538.03103378	Eh
Two Electron Energy	1463.15425534	Eh
Potential Energy	-2014.05314958	Eh
Kinetic Energy	1004.00522578	Eh
Virial Ratio	2.00601859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.51125	-3.49090	0.02035
y	10.81233	-12.43059	-1.61826
z	4.44424	-4.12407	0.32016
μ [Debye]			4.19334

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0479238	Eh
Dispersion correction	-0.01284747	Eh
Final Single Point Energy	-1009.95420255	Eh
Nuclear Repulsion	1064.82885464	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.684443	-1.318527	-0.436075
F	-0.424441	-0.353732	-1.425574
F	0.057823	-2.484610	-0.718869
F	-0.173371	-0.815276	0.817184
O	-2.091593	-1.544680	-0.374599
H	-2.306684	-2.266575	0.216565
H	-3.218676	0.084776	-0.075441
H	2.220977	1.063163	-0.297730
H	2.096717	-2.460575	-0.853760
O	-0.336106	3.301214	0.782902
H	0.529111	2.875165	0.739263
O	2.595115	0.322372	-1.880444
H	2.863001	-0.574225	-1.584018
H	-0.850507	2.753444	1.408177
H	1.694597	0.198254	-2.193108
O	1.885432	1.234134	0.610667
H	1.070034	0.718587	0.639549
O	-3.547880	0.968106	0.148736
H	-3.076360	1.555254	-0.474444
O	3.015519	-2.173543	-0.793377
H	3.112986	-1.897957	0.136991
O	-1.758826	2.422266	-1.442713
H	-1.273487	1.617456	-1.646608
H	-1.242649	2.839623	-0.722585
O	-1.843067	1.433663	2.241738
H	-2.563024	1.319940	1.581481
H	-1.297966	0.655666	2.097648
O	2.884935	-1.122024	1.825247
H	1.990649	-1.433046	1.989769
H	2.741970	-0.206274	1.522043

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	1.443992
B1	F2	1.406250
B1	O5	1.426533
B1	F3	1.410915
O5	H6	0.957534
H7	O18	0.968970
H8	O16	0.983365
H9	O20	0.964485
O10	H14	0.977563
O10	H11	0.965413
O12	H15	0.961299
O12	H13	0.981589
O16	H17	0.965141
O18	H19	0.977460
O20	H21	0.975209
O22	H23	0.961689
O22	H24	0.979393
O25	H26	0.983469
O25	H27	0.960821
O28	H30	0.975177
O28	H29	0.961015

Total SCF energy

	Value	Units
Total Energy	-1010.04792374	Eh
Nuclear Repulsion	1064.74526367	Eh
Electronic Energy	-2074.79318742	Eh
One Electron Energy	-3537.86636450	Eh
Two Electron Energy	1463.07317709	Eh
Potential Energy	-2014.05501829	Eh
Kinetic Energy	1004.00709454	Eh
Virial Ratio	2.00601672

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.49191	-3.47593	0.01598
y	10.83530	-12.44774	-1.61243
z	4.42882	-4.11952	0.30929
μ [Debye]			4.17340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04792374	Eh
Dispersion correction	-0.01284531	Eh
Final Single Point Energy	-1009.95423785	Eh
Nuclear Repulsion	1064.74526367	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.681798	-1.320817	-0.435239
F	-0.414492	-0.354176	-1.422554
F	0.055541	-2.490060	-0.716282
F	-0.168999	-0.819322	0.819271
O	-2.090644	-1.541517	-0.376822
H	-2.310486	-2.258534	0.218764
H	-3.219643	0.087768	-0.076183
H	2.224703	1.063892	-0.294564
H	2.100769	-2.464733	-0.855379
O	-0.329300	3.287033	0.772722
H	0.536018	2.862152	0.729896
O	2.590671	0.327717	-1.878728
H	2.861706	-0.567093	-1.579315
H	-0.844584	2.741331	1.399074
H	1.686478	0.198548	-2.179853
O	1.889813	1.233879	0.613977
H	1.075588	0.716012	0.642937
O	-3.550994	0.969541	0.149730
H	-3.080058	1.558644	-0.472265
O	3.016693	-2.170194	-0.794000
H	3.112516	-1.897573	0.137777
O	-1.771682	2.431457	-1.440533
H	-1.285472	1.631847	-1.658986
H	-1.251217	2.841335	-0.719050
O	-1.844123	1.435504	2.235723
H	-2.565610	1.320554	1.576886
H	-1.304263	0.652531	2.098578
O	2.889533	-1.123741	1.821669
H	1.997616	-1.434218	1.996695
H	2.745213	-0.205863	1.526030

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	1.445080
B1	F2	1.407351
B1	O5	1.427224
B1	F3	1.410597
O5	H6	0.957688
H7	O18	0.968687
H8	O16	0.983104
H9	O20	0.964073
O10	H14	0.977561
O10	H11	0.964952
O12	H15	0.961731
O12	H13	0.981730
O16	H17	0.965395
O18	H19	0.977600
O20	H21	0.975558
O22	H23	0.960988
O22	H24	0.979501
O25	H26	0.983780
O25	H27	0.960887
O28	H30	0.975054
O28	H29	0.960493

Total SCF energy

	Value	Units
Total Energy	-1010.04802650	Eh
Nuclear Repulsion	1064.80734876	Eh
Electronic Energy	-2074.85537526	Eh
One Electron Energy	-3538.01070908	Eh
Two Electron Energy	1463.15533381	Eh
Potential Energy	-2014.05554863	Eh
Kinetic Energy	1004.00752212	Eh
Virial Ratio	2.00601639

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45765	-3.44613	0.01151
y	10.85437	-12.46956	-1.61519
z	4.43138	-4.09967	0.33171
μ [Debye]			4.19128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.0480265	Eh
Dispersion correction	-0.01284588	Eh
Final Single Point Energy	-1009.95427155	Eh
Nuclear Repulsion	1064.80734876	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.681449	-1.319172	-0.434134
F	-0.415403	-0.351197	-1.420422
F	0.055398	-2.488055	-0.716806
F	-0.169915	-0.819202	0.821585
O	-2.090266	-1.539542	-0.376485
H	-2.310475	-2.255848	0.219715
H	-3.219876	0.088855	-0.077561
H	2.225585	1.063796	-0.292935
H	2.102343	-2.464126	-0.855565
O	-0.329034	3.282824	0.769837
H	0.536297	2.857446	0.725234
O	2.588834	0.328453	-1.876824
H	2.861308	-0.566978	-1.580688
H	-0.843714	2.737284	1.397087
H	1.683746	0.199159	-2.175155
O	1.891978	1.231892	0.616689
H	1.077420	0.714564	0.645247
O	-3.551808	0.970130	0.149994
H	-3.082586	1.560458	-0.472398
O	3.018262	-2.169651	-0.793134
H	3.112848	-1.895596	0.138392
O	-1.775966	2.433430	-1.439726
H	-1.291280	1.634166	-1.663767
H	-1.249818	2.840901	-0.720437
O	-1.844279	1.434032	2.234791
H	-2.565649	1.320677	1.575289
H	-1.304387	0.651423	2.096259
O	2.892461	-1.124872	1.823776
H	2.000099	-1.435427	1.997140
H	2.748833	-0.207915	1.524911

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	1.445153
B1	F2	1.407310
B1	O5	1.427113
B1	F3	1.410367
O5	H6	0.957622
H7	O18	0.968817
H8	O16	0.983344
H9	O20	0.964117
O10	H14	0.977728
O10	H11	0.965263
O12	H15	0.961719
O12	H13	0.981700
O16	H17	0.965375
O18	H19	0.977767
O20	H21	0.975599
O22	H23	0.961217
O22	H24	0.979919
O25	H26	0.983955
O25	H27	0.960808
O28	H30	0.975069
O28	H29	0.960630

Total SCF energy

	Value	Units
Total Energy	-1010.04810487	Eh
Nuclear Repulsion	1064.91096376	Eh
Electronic Energy	-2074.95906863	Eh
One Electron Energy	-3538.21365925	Eh
Two Electron Energy	1463.25459063	Eh
Potential Energy	-2014.05306741	Eh
Kinetic Energy	1004.00496254	Eh
Virial Ratio	2.00601904

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46212	-3.44699	0.01513
y	10.84136	-12.45492	-1.61356
z	4.40864	-4.09117	0.31747
μ [Debye]			4.18014

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04810487	Eh
Dispersion correction	-0.01284967	Eh
Final Single Point Energy	-1009.95427805	Eh
Nuclear Repulsion	1064.91096376	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.681779	-1.312977	-0.431696
F	-0.419587	-0.342057	-1.415461
F	0.056570	-2.479109	-0.719533
F	-0.171596	-0.817621	0.826092
O	-2.090033	-1.534593	-0.374572
H	-2.309586	-2.250362	0.222252
H	-3.219713	0.092028	-0.079556
H	2.228280	1.059691	-0.288896
H	2.105190	-2.461477	-0.855311
O	-0.329876	3.275105	0.762333
H	0.535812	2.848869	0.719600
O	2.583919	0.328782	-1.873954
H	2.860089	-0.567479	-1.584259
H	-0.844851	2.731885	1.391988
H	1.677532	0.199775	-2.167923
O	1.896523	1.227866	0.621975
H	1.082361	0.710214	0.652545
O	-3.554358	0.972559	0.148384
H	-3.085272	1.565155	-0.472468
O	3.021818	-2.168751	-0.792389
H	3.116472	-1.894095	0.138908
O	-1.781910	2.436523	-1.443329
H	-1.302003	1.634934	-1.670256
H	-1.251492	2.838364	-0.722900
O	-1.843945	1.430721	2.232100
H	-2.566207	1.317921	1.573062
H	-1.303786	0.648681	2.091771
O	2.899322	-1.128008	1.826369
H	2.006418	-1.439033	1.998726
H	2.755335	-0.211546	1.525604

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	1.444886
B1	F2	1.406849
B1	O5	1.426729
B1	F3	1.409920
O5	H6	0.957459
H7	O18	0.969164
H8	O16	0.983886
H9	O20	0.964290
O10	H14	0.978137
O10	H11	0.965877
O12	H15	0.961560
O12	H13	0.981569
O16	H17	0.965276
O18	H19	0.978095
O20	H21	0.975556
O22	H23	0.961432
O22	H24	0.980733
O25	H26	0.984234
O25	H27	0.960755
O28	H30	0.975241
O28	H29	0.961104

Total SCF energy

	Value	Units
Total Energy	-1010.04828047	Eh
Nuclear Repulsion	1065.24177305	Eh
Electronic Energy	-2075.29005352	Eh
One Electron Energy	-3538.86616843	Eh
Two Electron Energy	1463.57611491	Eh
Potential Energy	-2014.05198316	Eh
Kinetic Energy	1004.00370269	Eh
Virial Ratio	2.00602047

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.47413	-3.45165	0.02248
y	10.78285	-12.40382	-1.62097
z	4.38685	-4.07276	0.31409
μ [Debye]			4.19721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04828047	Eh
Dispersion correction	-0.01285981	Eh
Final Single Point Energy	-1009.95426851	Eh
Nuclear Repulsion	1065.24177305	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.681867	-1.308404	-0.430052
F	-0.420717	-0.335838	-1.412168
F	0.057701	-2.473068	-0.720696
F	-0.170879	-0.815685	0.828263
O	-2.089931	-1.530898	-0.372390
H	-2.309159	-2.246086	0.225315
H	-3.221971	0.093693	-0.081518
H	2.227872	1.057047	-0.287746
H	2.106290	-2.460600	-0.854535
O	-0.331845	3.270921	0.758286
H	0.534061	2.845185	0.715611
O	2.580606	0.329293	-1.873724
H	2.859091	-0.565552	-1.582404
H	-0.845882	2.727398	1.388477
H	1.673074	0.199566	-2.163947
O	1.901635	1.222850	0.625734
H	1.085679	0.708199	0.658653
O	-3.555172	0.974391	0.147873
H	-3.088942	1.566735	-0.475388
O	3.023422	-2.168996	-0.794420
H	3.121590	-1.895747	0.136910
O	-1.786330	2.438205	-1.445559
H	-1.307936	1.636185	-1.674544
H	-1.252327	2.838564	-0.726774
O	-1.844107	1.428249	2.231425
H	-2.566552	1.318072	1.572207
H	-1.304159	0.646491	2.088307
O	2.904685	-1.131836	1.825319
H	2.012240	-1.442497	2.000853
H	2.759877	-0.213690	1.529876

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	1.444727
B1	F2	1.406640
B1	O5	1.426700
B1	F3	1.409921
O5	H6	0.957500
H7	O18	0.969161
H8	O16	0.984056
H9	O20	0.964250
O10	H14	0.978157
O10	H11	0.965850
O12	H15	0.961599
O12	H13	0.981412
O16	H17	0.965263
O18	H19	0.978108
O20	H21	0.975540
O22	H23	0.961525
O22	H24	0.980866
O25	H26	0.984192
O25	H27	0.960818
O28	H30	0.975319
O28	H29	0.961135

Total SCF energy

	Value	Units
Total Energy	-1010.04835265	Eh
Nuclear Repulsion	1065.42778404	Eh
Electronic Energy	-2075.47613669	Eh
One Electron Energy	-3539.24312412	Eh
Two Electron Energy	1463.76698743	Eh
Potential Energy	-2014.05366737	Eh
Kinetic Energy	1004.00531472	Eh
Virial Ratio	2.00601893

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.47001	-3.45225	0.01775
y	10.74634	-12.36565	-1.61931
z	4.37682	-4.05945	0.31738
μ [Debye]			4.19450

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04835265	Eh
Dispersion correction	-0.01286352	Eh
Final Single Point Energy	-1009.95425978	Eh
Nuclear Repulsion	1065.42778404	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.681627	-1.305443	-0.428738
F	-0.420228	-0.332008	-1.410005
F	0.058337	-2.469988	-0.720244
F	-0.169884	-0.813502	0.829572
O	-2.089706	-1.528525	-0.370580
H	-2.308996	-2.242834	0.228329
H	-3.223812	0.095472	-0.082476
H	2.230891	1.052802	-0.283398
H	2.107456	-2.460349	-0.854765
O	-0.332745	3.268197	0.755182
H	0.533154	2.843157	0.714252
O	2.577483	0.330101	-1.872913
H	2.857197	-0.564168	-1.581152
H	-0.847112	2.724847	1.385129
H	1.669843	0.199990	-2.162629
O	1.903170	1.221852	0.628760
H	1.088237	0.705621	0.663055
O	-3.557214	0.976032	0.146432
H	-3.090535	1.568329	-0.476368
O	3.024797	-2.169266	-0.796507
H	3.125284	-1.897958	0.135162
O	-1.788717	2.439308	-1.449938
H	-1.309558	1.637180	-1.676000
H	-1.258042	2.839906	-0.729292
O	-1.844709	1.427474	2.229925
H	-2.567942	1.317718	1.571729
H	-1.305656	0.645001	2.086498
O	2.909705	-1.134149	1.825612
H	2.018017	-1.446030	2.001364
H	2.763357	-0.216440	1.529295

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	1.444725
B1	F2	1.406695
B1	O5	1.426827
B1	F3	1.410208
O5	H6	0.957610
H7	O18	0.968990
H8	O16	0.983876
H9	O20	0.964177
O10	H14	0.978078
O10	H11	0.965461
O12	H15	0.961600
O12	H13	0.981367
O16	H17	0.965291
O18	H19	0.978000
O20	H21	0.975558
O22	H23	0.961305
O22	H24	0.980523
O25	H26	0.984040
O25	H27	0.960944
O28	H30	0.975403
O28	H29	0.960867

Total SCF energy

	Value	Units
Total Energy	-1010.04835587	Eh
Nuclear Repulsion	1065.44443138	Eh
Electronic Energy	-2075.49278725	Eh
One Electron Energy	-3539.27131414	Eh
Two Electron Energy	1463.77852689	Eh
Potential Energy	-2014.05508395	Eh
Kinetic Energy	1004.00672808	Eh
Virial Ratio	2.00601752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.46535	-3.44921	0.01614
y	10.71599	-12.34333	-1.62734
z	4.37244	-4.04832	0.32412
μ [Debye]			4.21783

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04835587	Eh
Dispersion correction	-0.01286445	Eh
Final Single Point Energy	-1009.95425761	Eh
Nuclear Repulsion	1065.44443138	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.680861	-1.303964	-0.427246
F	-0.419291	-0.330457	-1.408613
F	0.058718	-2.469114	-0.718569
F	-0.168605	-0.811604	0.830889
O	-2.089004	-1.527103	-0.368918
H	-2.308623	-2.240033	0.231533
H	-3.224882	0.097461	-0.082669
H	2.229571	1.053637	-0.281668
H	2.108791	-2.460728	-0.856284
O	-0.333516	3.266650	0.752973
H	0.532540	2.842342	0.712901
O	2.576450	0.330520	-1.870558
H	2.855249	-0.565778	-1.584270
H	-0.848091	2.723418	1.382808
H	1.668484	0.203096	-2.160476
O	1.906593	1.218913	0.632753
H	1.090627	0.704240	0.668243
O	-3.560889	0.977440	0.144208
H	-3.092021	1.570268	-0.476304
O	3.026237	-2.169886	-0.798620
H	3.127876	-1.900690	0.133437
O	-1.791637	2.441338	-1.453846
H	-1.312262	1.639256	-1.679278
H	-1.262529	2.840957	-0.731797
O	-1.846390	1.427759	2.227691
H	-2.570301	1.316765	1.570613
H	-1.307932	0.644595	2.085511
O	2.915066	-1.137432	1.824546
H	2.024284	-1.450012	2.003039
H	2.767391	-0.219255	1.530364

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	1.444897
B1	F2	1.406846
B1	O5	1.426906
B1	F3	1.410468
O5	H6	0.957624
H7	O18	0.968884
H8	O16	0.983767
H9	O20	0.964169
O10	H14	0.978049
O10	H11	0.965244
O12	H15	0.961609
O12	H13	0.981346
O16	H17	0.965375
O18	H19	0.977915
O20	H21	0.975463
O22	H23	0.961226
O22	H24	0.980309
O25	H26	0.983930
O25	H27	0.960988
O28	H30	0.975397
O28	H29	0.960759

Total SCF energy

	Value	Units
Total Energy	-1010.04827671	Eh
Nuclear Repulsion	1065.26091778	Eh
Electronic Energy	-2075.30919449	Eh
One Electron Energy	-3538.90625848	Eh
Two Electron Energy	1463.59706399	Eh
Potential Energy	-2014.05550546	Eh
Kinetic Energy	1004.00722875	Eh
Virial Ratio	2.00601694

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45529	-3.44312	0.01216
y	10.70553	-12.33087	-1.62533
z	4.36408	-4.03461	0.32947
μ [Debye]			4.21540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04827671	Eh
Dispersion correction	-0.01285879	Eh
Final Single Point Energy	-1009.95425285	Eh
Nuclear Repulsion	1065.26091778	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.680536	-1.303607	-0.426046
F	-0.419585	-0.330335	-1.407841
F	0.058818	-2.468914	-0.717292
F	-0.168163	-0.810956	0.832028
O	-2.088616	-1.526656	-0.367499
H	-2.308150	-2.238995	0.233537
H	-3.226267	0.097909	-0.083624
H	2.231426	1.052476	-0.279111
H	2.108752	-2.461183	-0.857354
O	-0.334201	3.266568	0.752804
H	0.532026	2.842305	0.712882
O	2.576341	0.331156	-1.870277
H	2.855518	-0.565120	-1.584150
H	-0.849042	2.723493	1.382630
H	1.667725	0.203572	-2.158214
O	1.907564	1.218923	0.634765
H	1.092335	0.703078	0.670666
O	-3.562381	0.977827	0.143498
H	-3.095025	1.570494	-0.478278
O	3.026460	-2.170910	-0.800687
H	3.129016	-1.900475	0.130866
O	-1.793783	2.442498	-1.454170
H	-1.315428	1.640440	-1.682591
H	-1.260892	2.841132	-0.734272
O	-1.847790	1.427857	2.227327
H	-2.571320	1.318181	1.569640
H	-1.309343	0.644928	2.084254
O	2.918296	-1.139357	1.823229
H	2.027999	-1.452353	2.004020
H	2.769747	-0.221165	1.529427

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	1.444985
B1	F2	1.406867
B1	O5	1.426838
B1	F3	1.410464
O5	H6	0.957531
H7	O18	0.968923
H8	O16	0.983748
H9	O20	0.964188
O10	H14	0.978096
O10	H11	0.965371
O12	H15	0.961649
O12	H13	0.981386
O16	H17	0.965393
O18	H19	0.977896
O20	H21	0.975420
O22	H23	0.961404
O22	H24	0.980375
O25	H26	0.983909
O25	H27	0.960923
O28	H30	0.975430
O28	H29	0.960875

Total SCF energy

	Value	Units
Total Energy	-1010.04822345	Eh
Nuclear Repulsion	1065.08950523	Eh
Electronic Energy	-2075.13772868	Eh
One Electron Energy	-3538.56427986	Eh
Two Electron Energy	1463.42655118	Eh
Potential Energy	-2014.05431859	Eh
Kinetic Energy	1004.00609514	Eh
Virial Ratio	2.00601802

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45604	-3.44283	0.01320
y	10.70267	-12.32773	-1.62506
z	4.35251	-4.02451	0.32801
μ [Debye]			4.21400

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04822345	Eh
Dispersion correction	-0.01285381	Eh
Final Single Point Energy	-1009.95425434	Eh
Nuclear Repulsion	1065.08950523	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF23_orca
B	-0.680536	-1.303607	-0.426046
F	-0.419585	-0.330335	-1.407841
F	0.058818	-2.468914	-0.717292
F	-0.168163	-0.810956	0.832028
O	-2.088616	-1.526656	-0.367499
H	-2.308150	-2.238995	0.233537
H	-3.226267	0.097909	-0.083624
H	2.231426	1.052476	-0.279111
H	2.108752	-2.461183	-0.857354
O	-0.334201	3.266568	0.752804
H	0.532026	2.842305	0.712882
O	2.576341	0.331156	-1.870277
H	2.855518	-0.565120	-1.584150
H	-0.849042	2.723493	1.382630
H	1.667725	0.203572	-2.158214
O	1.907564	1.218923	0.634765
H	1.092335	0.703078	0.670666
O	-3.562381	0.977827	0.143498
H	-3.095025	1.570494	-0.478278
O	3.026460	-2.170910	-0.800687
H	3.129016	-1.900475	0.130866
O	-1.793783	2.442498	-1.454170
H	-1.315428	1.640440	-1.682591
H	-1.260892	2.841132	-0.734272
O	-1.847790	1.427857	2.227327
H	-2.571320	1.318181	1.569640
H	-1.309343	0.644928	2.084254
O	2.918296	-1.139357	1.823229
H	2.027999	-1.452353	2.004020
H	2.769747	-0.221165	1.529427

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	1.444985
B1	F2	1.406867
B1	O5	1.426838
B1	F3	1.410464
O5	H6	0.957531
H7	O18	0.968923
H8	O16	0.983748
H9	O20	0.964188
O10	H14	0.978096
O10	H11	0.965371
O12	H15	0.961649
O12	H13	0.981386
O16	H17	0.965393
O18	H19	0.977896
O20	H21	0.975420
O22	H23	0.961404
O22	H24	0.980375
O25	H26	0.983909
O25	H27	0.960923
O28	H30	0.975430
O28	H29	0.960875

Total SCF energy

	Value	Units
Total Energy	-1010.04821715	Eh
Nuclear Repulsion	1065.08950523	Eh
Electronic Energy	-2075.13772238	Eh
One Electron Energy	-3538.56393404	Eh
Two Electron Energy	1463.42621165	Eh
Potential Energy	-2014.05390865	Eh
Kinetic Energy	1004.00569149	Eh
Virial Ratio	2.00601842

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	3.45604	-3.44287	0.01317
y	10.70267	-12.32770	-1.62503
z	4.35251	-4.02450	0.32802
μ [Debye]			4.21394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04821715	Eh
Dispersion correction	-0.01285381	Eh
Final Single Point Energy	-1009.95424805	Eh
Nuclear Repulsion	1065.08950523	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF23_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497884
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