/21H2O/21-agua-BF3/acidity/gas CONF1

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.603091	-1.625035	-0.009001
F	-1.546840	-0.709952	-0.029310
F	-2.160407	-2.871545	0.473243
F	-3.584975	-1.145351	0.898776
O	-3.126470	-1.724335	-1.357193
H	-3.793047	-2.410315	-1.423412
H	-1.151447	1.791903	-1.364515
H	2.373686	-2.488486	-1.845087
H	3.819765	-2.701800	0.583778
O	0.931315	4.123846	-1.147207
H	1.430675	4.031177	-0.320664
O	-0.927557	-1.684201	-3.269665
H	-0.123943	-2.050510	-2.870626
H	0.049679	3.776890	-0.935600
H	-1.643239	-1.870675	-2.644213
O	1.426407	-2.296794	-1.747305
H	1.415856	-1.353442	-1.467607
O	-1.233370	2.345408	-0.563343
H	-2.149227	2.206167	-0.223932
O	3.544153	-3.011126	1.456749
H	2.600174	-3.202733	1.362749
O	4.210916	-2.138734	-1.425698
H	4.977682	-2.557994	-1.817423
H	4.333667	-1.167258	-1.562536
O	-3.874640	0.857565	-2.539138
H	-4.035375	1.421527	-1.777826
H	-3.708160	-0.021270	-2.163942
O	4.532652	0.510729	-1.735724
H	3.853048	0.908584	-2.290807
H	4.311149	0.810601	-0.829104
O	3.208875	-0.700767	3.014531
H	3.460473	-0.043351	2.346306
H	3.426167	-1.552949	2.588854
O	-3.635946	1.846482	0.594931
H	-3.365458	2.089150	1.513487
H	-3.710295	0.886424	0.641741
O	0.030601	1.961482	1.806138
H	-0.404660	1.983304	0.924605
H	0.212306	1.012341	2.018712
O	0.735394	-2.922415	0.819063
H	0.921773	-2.774306	-0.131582
H	-0.192625	-3.179319	0.855235
O	1.317803	0.179593	-0.773741
H	0.404384	0.169562	-0.467695
H	1.389093	0.880575	-1.480679
O	1.615638	1.987080	-2.648410
H	0.794745	1.825263	-3.138226
H	1.460843	2.840941	-2.175694
O	-2.574675	2.179219	3.066471
H	-1.659216	2.332974	2.787604
H	-2.541755	1.253013	3.379020
O	3.452559	1.020932	0.732042
H	2.634799	0.632179	0.360932
H	3.188483	1.930115	0.968649
O	0.560962	-0.589138	2.493456
H	1.484439	-0.621693	2.845794
H	0.540996	-1.301812	1.829217
O	2.149774	3.375802	1.357946
H	1.336291	2.849876	1.615158
H	2.348765	3.948153	2.100441
O	-2.154035	-0.534997	3.598935
H	-2.634717	-0.930268	2.865578
H	-1.218070	-0.624821	3.357962
O	-1.074250	1.034078	-3.060083
H	-0.943874	0.061335	-3.140720
H	-2.037312	1.145889	-3.136469

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	1.397661
B1	F3	1.407947
B1	F4	1.420652
B1	O5	1.449623
O5	H6	0.958790
H7	O18	0.977218
H8	O16	0.971414
H9	O20	0.966293
O10	H11	0.970114
O10	H14	0.970792
O12	H13	0.969128
O12	H15	0.968588
O16	H17	0.984000
O18	H19	0.986601
O20	H21	0.967805
O22	H24	0.988715
O22	H23	0.957683
O25	H26	0.960981
O25	H27	0.969968
O28	H30	0.980279
O28	H29	0.963466
O31	H33	0.977052
O31	H32	0.970578
O34	H36	0.964070
O34	H35	0.987824
O37	H38	0.983376
O37	H39	0.989481
O40	H41	0.980000
O40	H42	0.963601
O43	H45	0.998108
O43	H44	0.963379
O46	H48	0.988180
O46	H47	0.969520
O49	H50	0.969264
O49	H51	0.978074
O52	H54	0.975875
O52	H53	0.978562
O55	H57	0.974431
O55	H56	0.988945
O58	H60	0.958375
O58	H59	1.002253
O61	H63	0.970653
O61	H62	0.961825
O64	H66	0.972535
O64	H65	0.984748

Total SCF energy

	Value	Units
Total Energy	-1925.52943235	Eh
Nuclear Repulsion	3430.41700384	Eh
Electronic Energy	-5355.94643619	Eh
One Electron Energy	-9534.07233314	Eh
Two Electron Energy	4178.12589695	Eh
Potential Energy	-3839.21101299	Eh
Kinetic Energy	1913.68158064	Eh
Virial Ratio	2.00619113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.49241	-24.52965	0.96276
y	15.35084	-15.71190	-0.36106
z	-3.52968	2.53644	-0.99324
μ [Debye]			3.63379

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52943235	Eh
Dispersion correction	-0.03603924	Eh
Final Single Point Energy	-1925.32088548	Eh
Nuclear Repulsion	3430.41700384	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.603180	-1.625063	-0.009203
F	-1.547211	-0.709957	-0.029155
F	-2.161294	-2.872031	0.472762
F	-3.585967	-1.145269	0.898009
O	-3.126949	-1.724076	-1.357488
H	-3.793052	-2.410725	-1.424723
H	-1.153233	1.792918	-1.364597
H	2.373214	-2.488818	-1.844227
H	3.819834	-2.703937	0.583524
O	0.930998	4.123990	-1.148181
H	1.429902	4.033140	-0.321002
O	-0.927618	-1.683793	-3.270071
H	-0.123410	-2.049220	-2.871111
H	0.048756	3.778491	-0.936225
H	-1.642820	-1.872045	-2.644575
O	1.426020	-2.297270	-1.746635
H	1.414990	-1.352648	-1.469801
O	-1.232377	2.345950	-0.562971
H	-2.148280	2.209199	-0.222761
O	3.543809	-3.011003	1.457146
H	2.599925	-3.203823	1.362986
O	4.211190	-2.138924	-1.425604
H	4.977933	-2.560032	-1.815261
H	4.337435	-1.167321	-1.561464
O	-3.874477	0.857374	-2.539275
H	-4.035493	1.420320	-1.777004
H	-3.710686	-0.022184	-2.164405
O	4.531880	0.508879	-1.735281
H	3.852114	0.907600	-2.289295
H	4.313451	0.809815	-0.828290
O	3.208053	-0.699640	3.013970
H	3.461722	-0.044234	2.344542
H	3.424878	-1.553254	2.590996
O	-3.635002	1.844212	0.595336
H	-3.363918	2.087763	1.513836
H	-3.709096	0.884209	0.642851
O	0.031302	1.963086	1.806662
H	-0.405248	1.984509	0.925769
H	0.213616	1.014289	2.019078
O	0.734296	-2.921760	0.819521
H	0.922206	-2.775125	-0.131316
H	-0.193329	-3.180204	0.854798
O	1.318207	0.179711	-0.774327
H	0.404729	0.168554	-0.468435
H	1.388840	0.880928	-1.480703
O	1.614981	1.987446	-2.648995
H	0.794853	1.825086	-3.140044
H	1.459765	2.842447	-2.178560
O	-2.574884	2.179618	3.065904
H	-1.659780	2.334746	2.787199
H	-2.539859	1.255226	3.383082
O	3.451824	1.022269	0.731400
H	2.633557	0.633117	0.361895
H	3.187694	1.930976	0.969994
O	0.561816	-0.589505	2.493811
H	1.485195	-0.624508	2.846263
H	0.540412	-1.302546	1.830012
O	2.149129	3.377911	1.358106
H	1.338437	2.848317	1.617214
H	2.348366	3.950567	2.100229
O	-2.153064	-0.535136	3.597822
H	-2.633724	-0.932433	2.865751
H	-1.217107	-0.626712	3.357727
O	-1.075357	1.034499	-3.057080
H	-0.943609	0.062661	-3.146774
H	-2.037958	1.146213	-3.139411

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	1.397458
B1	F3	1.408007
B1	F4	1.420953
B1	O5	1.449831
O5	H6	0.959010
H7	O18	0.977094
H8	O16	0.971283
H9	O20	0.966279
O10	H11	0.970249
O10	H14	0.970900
O12	H13	0.969256
O12	H15	0.968606
O16	H17	0.984413
O18	H19	0.986571
O20	H21	0.967968
O22	H24	0.989145
O22	H23	0.957632
O25	H26	0.961193
O25	H27	0.970040
O28	H30	0.980258
O28	H29	0.963323
O31	H33	0.977025
O31	H32	0.970587
O34	H36	0.964030
O34	H35	0.988153
O37	H38	0.983365
O37	H39	0.989229
O40	H41	0.980257
O40	H42	0.963600
O43	H45	0.997828
O43	H44	0.963398
O46	H48	0.988144
O46	H47	0.969587
O49	H50	0.969101
O49	H51	0.977921
O52	H54	0.975930
O52	H53	0.978537
O55	H57	0.974430
O55	H56	0.988977
O58	H60	0.958320
O58	H59	1.002411
O61	H63	0.970591
O61	H62	0.961669
O64	H66	0.972553
O64	H65	0.984821

Total SCF energy

	Value	Units
Total Energy	-1925.52942076	Eh
Nuclear Repulsion	3430.35914525	Eh
Electronic Energy	-5355.88856602	Eh
One Electron Energy	-9534.01003078	Eh
Two Electron Energy	4178.12146476	Eh
Potential Energy	-3839.20827476	Eh
Kinetic Energy	1913.67885400	Eh
Virial Ratio	2.00619256

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.50498	-24.53233	0.97265
y	15.34360	-15.70899	-0.36539
z	-3.52771	2.53253	-0.99518
μ [Debye]			3.65697

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52942076	Eh
Dispersion correction	-0.03602904	Eh
Final Single Point Energy	-1925.32089565	Eh
Nuclear Repulsion	3430.35914525	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.603686	-1.625552	-0.009870
F	-1.547946	-0.710776	-0.029046
F	-2.162860	-2.873047	0.471955
F	-3.587440	-1.145648	0.896888
O	-3.127634	-1.724386	-1.358420
H	-3.792893	-2.411959	-1.426902
H	-1.153301	1.794407	-1.366207
H	2.372971	-2.489556	-1.842874
H	3.819030	-2.705179	0.583748
O	0.930369	4.125473	-1.149319
H	1.429391	4.034374	-0.322083
O	-0.927100	-1.682951	-3.272693
H	-0.122887	-2.047939	-2.873024
H	0.048300	3.779059	-0.937686
H	-1.641942	-1.870775	-2.646578
O	1.425892	-2.297583	-1.746155
H	1.415095	-1.352236	-1.470355
O	-1.231959	2.346694	-0.563908
H	-2.147409	2.208653	-0.223357
O	3.543502	-3.013284	1.457165
H	2.599233	-3.205066	1.363622
O	4.212807	-2.140218	-1.422647
H	4.979210	-2.561249	-1.812945
H	4.337489	-1.168116	-1.560814
O	-3.878327	0.856261	-2.539844
H	-4.034715	1.418391	-1.775737
H	-3.711497	-0.023050	-2.165518
O	4.532123	0.505540	-1.733297
H	3.852750	0.904052	-2.287759
H	4.314446	0.807858	-0.826651
O	3.207509	-0.700376	3.013814
H	3.460927	-0.044942	2.344264
H	3.424859	-1.553936	2.591302
O	-3.633686	1.842391	0.597564
H	-3.362377	2.085030	1.516601
H	-3.706764	0.882228	0.643782
O	0.032047	1.964739	1.806534
H	-0.404033	1.985634	0.925337
H	0.214879	1.016462	2.019156
O	0.733299	-2.922257	0.819323
H	0.920900	-2.772542	-0.131402
H	-0.194357	-3.180566	0.854480
O	1.318192	0.180230	-0.775742
H	0.404605	0.167911	-0.470142
H	1.388273	0.881911	-1.481280
O	1.614638	1.988683	-2.650746
H	0.794239	1.826689	-3.141457
H	1.459741	2.843450	-2.179780
O	-2.574150	2.180977	3.067357
H	-1.659624	2.335833	2.787250
H	-2.539816	1.256443	3.383575
O	3.450836	1.023198	0.732378
H	2.633092	0.634257	0.361479
H	3.187254	1.932318	0.970010
O	0.562689	-0.590977	2.494570
H	1.486880	-0.624618	2.845389
H	0.541829	-1.303355	1.829994
O	2.149357	3.379350	1.359791
H	1.335858	2.853143	1.617810
H	2.348260	3.954169	2.100262
O	-2.150619	-0.536649	3.598309
H	-2.632113	-0.933091	2.866496
H	-1.214981	-0.627641	3.357035
O	-1.076847	1.036387	-3.060003
H	-0.944482	0.063902	-3.140944
H	-2.039944	1.146310	-3.138067

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	1.397058
B1	F3	1.408093
B1	F4	1.421369
B1	O5	1.450130
O5	H6	0.959175
H7	O18	0.977186
H8	O16	0.971168
H9	O20	0.966282
O10	H11	0.970382
O10	H14	0.970998
O12	H13	0.969386
O12	H15	0.968657
O16	H17	0.984816
O18	H19	0.986448
O20	H21	0.968078
O22	H24	0.989757
O22	H23	0.957587
O25	H26	0.961409
O25	H27	0.970124
O28	H30	0.980197
O28	H29	0.963217
O31	H33	0.976894
O31	H32	0.970624
O34	H36	0.964048
O34	H35	0.988489
O37	H38	0.983418
O37	H39	0.988871
O40	H41	0.980554
O40	H42	0.963590
O43	H45	0.997523
O43	H44	0.963423
O46	H48	0.988144
O46	H47	0.969584
O49	H50	0.968916
O49	H51	0.977720
O52	H54	0.975932
O52	H53	0.978543
O55	H57	0.974463
O55	H56	0.989108
O58	H60	0.958267
O58	H59	1.002621
O61	H63	0.970521
O61	H62	0.961537
O64	H66	0.972488
O64	H65	0.984784

Total SCF energy

	Value	Units
Total Energy	-1925.52929171	Eh
Nuclear Repulsion	3429.68839036	Eh
Electronic Energy	-5355.21768207	Eh
One Electron Energy	-9532.62944459	Eh
Two Electron Energy	4177.41176252	Eh
Potential Energy	-3839.20346652	Eh
Kinetic Energy	1913.67417481	Eh
Virial Ratio	2.00619495

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.52044	-24.53640	0.98404
y	15.35761	-15.71142	-0.35381
z	-3.52059	2.52693	-0.99366
μ [Debye]			3.66661

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52929171	Eh
Dispersion correction	-0.03601847	Eh
Final Single Point Energy	-1925.3209119	Eh
Nuclear Repulsion	3429.68839036	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.604234	-1.626244	-0.011269
F	-1.548400	-0.711954	-0.030487
F	-2.163641	-2.873770	0.470589
F	-3.587517	-1.145895	0.896076
O	-3.127999	-1.724898	-1.360047
H	-3.792250	-2.413202	-1.429252
H	-1.151915	1.796074	-1.366296
H	2.372368	-2.491386	-1.841673
H	3.818668	-2.706874	0.584493
O	0.929423	4.127579	-1.150673
H	1.429194	4.035699	-0.324110
O	-0.925890	-1.681333	-3.273551
H	-0.122929	-2.048641	-2.873701
H	0.048094	3.779470	-0.938864
H	-1.641813	-1.870345	-2.649037
O	1.425750	-2.296587	-1.745690
H	1.417833	-1.351661	-1.468798
O	-1.232212	2.348144	-0.563900
H	-2.147088	2.206931	-0.223417
O	3.542679	-3.015900	1.457500
H	2.598402	-3.206904	1.363470
O	4.213276	-2.141884	-1.420228
H	4.980231	-2.562684	-1.809781
H	4.337313	-1.169445	-1.558294
O	-3.879542	0.855721	-2.539385
H	-4.036313	1.415791	-1.773873
H	-3.713815	-0.024525	-2.166580
O	4.533090	0.502209	-1.730760
H	3.854575	0.899550	-2.287189
H	4.313171	0.805556	-0.825063
O	3.207415	-0.701702	3.013587
H	3.459236	-0.044767	2.344853
H	3.425886	-1.554280	2.589905
O	-3.632150	1.840664	0.599694
H	-3.361290	2.083366	1.518893
H	-3.705117	0.880406	0.645681
O	0.032506	1.966897	1.806220
H	-0.401695	1.987266	0.924138
H	0.214128	1.018856	2.019796
O	0.732527	-2.921545	0.818783
H	0.920619	-2.772651	-0.131965
H	-0.194990	-3.180346	0.853801
O	1.317024	0.181294	-0.776972
H	0.403538	0.169045	-0.471044
H	1.386904	0.882545	-1.482861
O	1.614281	1.990151	-2.652610
H	0.793443	1.828982	-3.142683
H	1.459965	2.844180	-2.180189
O	-2.573277	2.181421	3.068708
H	-1.658604	2.336540	2.789197
H	-2.539662	1.256434	3.383216
O	3.449720	1.024440	0.733814
H	2.632647	0.636059	0.360954
H	3.186460	1.933719	0.971179
O	0.563499	-0.590927	2.494262
H	1.488019	-0.624121	2.844884
H	0.542269	-1.304270	1.830683
O	2.149083	3.382331	1.360244
H	1.336467	2.854773	1.618663
H	2.347830	3.957749	2.100292
O	-2.147792	-0.538111	3.599177
H	-2.630028	-0.933365	2.867163
H	-1.212287	-0.627611	3.356508
O	-1.079321	1.037769	-3.058566
H	-0.946059	0.065955	-3.144536
H	-2.042283	1.147194	-3.139047

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	1.396811
B1	F3	1.408059
B1	F4	1.421568
B1	O5	1.450264
O5	H6	0.959052
H7	O18	0.977276
H8	O16	0.971208
H9	O20	0.966338
O10	H11	0.970268
O10	H14	0.970971
O12	H13	0.969300
O12	H15	0.968653
O16	H17	0.984691
O18	H19	0.986341
O20	H21	0.967979
O22	H24	0.989992
O22	H23	0.957624
O25	H26	0.961387
O25	H27	0.970197
O28	H30	0.980138
O28	H29	0.963263
O31	H33	0.976793
O31	H32	0.970661
O34	H36	0.964124
O34	H35	0.988532
O37	H38	0.983369
O37	H39	0.988627
O40	H41	0.980546
O40	H42	0.963583
O43	H45	0.997454
O43	H44	0.963431
O46	H48	0.988110
O46	H47	0.969496
O49	H50	0.968925
O49	H51	0.977572
O52	H54	0.975928
O52	H53	0.978505
O55	H57	0.974498
O55	H56	0.989331
O58	H60	0.958268
O58	H59	1.002718
O61	H63	0.970602
O61	H62	0.961573
O64	H66	0.972495
O64	H65	0.984668

Total SCF energy

	Value	Units
Total Energy	-1925.52923394	Eh
Nuclear Repulsion	3429.35462631	Eh
Electronic Energy	-5354.88386025	Eh
One Electron Energy	-9531.96500319	Eh
Two Electron Energy	4177.08114294	Eh
Potential Energy	-3839.20305197	Eh
Kinetic Energy	1913.67381803	Eh
Virial Ratio	2.00619511

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.52793	-24.53828	0.98966
y	15.35694	-15.71502	-0.35808
z	-3.51696	2.51342	-1.00354
μ [Debye]			3.69631

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52923394	Eh
Dispersion correction	-0.03600896	Eh
Final Single Point Energy	-1925.32092233	Eh
Nuclear Repulsion	3429.35462631	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.604735	-1.627081	-0.012985
F	-1.548833	-0.712967	-0.032500
F	-2.164105	-2.874521	0.468852
F	-3.587359	-1.146465	0.894988
O	-3.128508	-1.725768	-1.361761
H	-3.791724	-2.414844	-1.431136
H	-1.153234	1.796212	-1.367276
H	2.372406	-2.491156	-1.841000
H	3.818636	-2.709822	0.584545
O	0.928798	4.128422	-1.151710
H	1.428230	4.038171	-0.324966
O	-0.925478	-1.680134	-3.274939
H	-0.122512	-2.046735	-2.874635
H	0.047352	3.781080	-0.939266
H	-1.641406	-1.869302	-2.650567
O	1.425803	-2.296347	-1.744974
H	1.417443	-1.351324	-1.468980
O	-1.231174	2.347922	-0.564295
H	-2.145787	2.208145	-0.222232
O	3.541986	-3.017133	1.457990
H	2.597921	-3.208532	1.363585
O	4.213313	-2.143789	-1.417901
H	4.980823	-2.565382	-1.805593
H	4.339305	-1.171423	-1.554294
O	-3.881457	0.854703	-2.538752
H	-4.038212	1.413840	-1.772658
H	-3.715336	-0.025841	-2.166808
O	4.533578	0.499066	-1.728269
H	3.856059	0.896069	-2.286232
H	4.312822	0.804275	-0.823386
O	3.207515	-0.701837	3.012992
H	3.459339	-0.045340	2.343853
H	3.424889	-1.555003	2.589832
O	-3.630228	1.838526	0.600420
H	-3.359231	2.083001	1.519019
H	-3.703187	0.878305	0.647854
O	0.033211	1.968478	1.806107
H	-0.401892	1.988862	0.924468
H	0.215313	1.020555	2.019006
O	0.731972	-2.921318	0.818547
H	0.919845	-2.772560	-0.132139
H	-0.195645	-3.179710	0.853733
O	1.316382	0.182105	-0.777920
H	0.402826	0.169376	-0.472150
H	1.385795	0.882554	-1.484636
O	1.613730	1.991360	-2.653955
H	0.793465	1.830548	-3.144950
H	1.459251	2.845678	-2.182331
O	-2.572768	2.180707	3.069344
H	-1.658117	2.337691	2.790438
H	-2.537070	1.256535	3.385734
O	3.448125	1.025730	0.734132
H	2.630135	0.638469	0.362378
H	3.186247	1.935057	0.972783
O	0.564077	-0.590366	2.493235
H	1.488132	-0.625673	2.845257
H	0.541726	-1.304579	1.830576
O	2.149201	3.384994	1.360104
H	1.336942	2.857170	1.618895
H	2.347779	3.961146	2.099653
O	-2.145299	-0.538634	3.598833
H	-2.627376	-0.934979	2.867240
H	-1.209576	-0.628195	3.356473
O	-1.081045	1.039327	-3.059264
H	-0.947280	0.067649	-3.145026
H	-2.044327	1.148052	-3.137304

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	1.396751
B1	F3	1.407987
B1	F4	1.421604
B1	O5	1.450267
O5	H6	0.958903
H7	O18	0.977362
H8	O16	0.971200
H9	O20	0.966375
O10	H11	0.970094
O10	H14	0.970941
O12	H13	0.969223
O12	H15	0.968596
O16	H17	0.984536
O18	H19	0.986439
O20	H21	0.967887
O22	H24	0.989936
O22	H23	0.957662
O25	H26	0.961304
O25	H27	0.970204
O28	H30	0.980153
O28	H29	0.963310
O31	H33	0.976836
O31	H32	0.970644
O34	H36	0.964156
O34	H35	0.988449
O37	H38	0.983370
O37	H39	0.988456
O40	H41	0.980423
O40	H42	0.963576
O43	H45	0.997444
O43	H44	0.963453
O46	H48	0.988004
O46	H47	0.969418
O49	H50	0.969030
O49	H51	0.977482
O52	H54	0.975915
O52	H53	0.978407
O55	H57	0.974534
O55	H56	0.989466
O58	H60	0.958289
O58	H59	1.002664
O61	H63	0.970740
O61	H62	0.961622
O64	H66	0.972535
O64	H65	0.984584

Total SCF energy

	Value	Units
Total Energy	-1925.52922001	Eh
Nuclear Repulsion	3429.20839256	Eh
Electronic Energy	-5354.73761258	Eh
One Electron Energy	-9531.68933320	Eh
Two Electron Energy	4176.95172063	Eh
Potential Energy	-3839.20396632	Eh
Kinetic Energy	1913.67474630	Eh
Virial Ratio	2.00619461

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.53240	-24.53935	0.99304
y	15.36617	-15.72129	-0.35511
z	-3.49331	2.49712	-0.99618
μ [Debye]			3.68747

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52922001	Eh
Dispersion correction	-0.03600188	Eh
Final Single Point Energy	-1925.32093158	Eh
Nuclear Repulsion	3429.20839256	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.605185	-1.628354	-0.015377
F	-1.549171	-0.714169	-0.035294
F	-2.164762	-2.875831	0.466416
F	-3.587599	-1.147662	0.892615
O	-3.129245	-1.727256	-1.363889
H	-3.791287	-2.417472	-1.433202
H	-1.153041	1.797129	-1.367729
H	2.373094	-2.490025	-1.839627
H	3.818017	-2.712821	0.584623
O	0.927952	4.129977	-1.153045
H	1.427531	4.040791	-0.326362
O	-0.925444	-1.678470	-3.276483
H	-0.121768	-2.042930	-2.875713
H	0.046795	3.782187	-0.940150
H	-1.641057	-1.868436	-2.652090
O	1.426223	-2.296333	-1.744377
H	1.415604	-1.350848	-1.470188
O	-1.230756	2.347686	-0.563879
H	-2.145246	2.207241	-0.221486
O	3.541236	-3.018991	1.458463
H	2.597009	-3.209728	1.364324
O	4.214094	-2.147382	-1.412786
H	4.981612	-2.569113	-1.800226
H	4.340093	-1.175170	-1.549488
O	-3.883519	0.853462	-2.537214
H	-4.040558	1.411712	-1.770575
H	-3.717202	-0.027578	-2.166596
O	4.534498	0.495226	-1.724105
H	3.858371	0.892194	-2.283746
H	4.312861	0.802470	-0.820009
O	3.207815	-0.702675	3.012049
H	3.459884	-0.046697	2.342526
H	3.423850	-1.556548	2.589405
O	-3.628297	1.837277	0.601984
H	-3.358008	2.081340	1.520716
H	-3.700484	0.876937	0.648563
O	0.034222	1.969891	1.806095
H	-0.401704	1.990490	0.924810
H	0.217427	1.021934	2.017766
O	0.730585	-2.921351	0.818921
H	0.919295	-2.771900	-0.131483
H	-0.197110	-3.179568	0.852912
O	1.315798	0.183414	-0.779366
H	0.402044	0.170283	-0.474201
H	1.385573	0.884713	-1.485155
O	1.612744	1.992732	-2.656035
H	0.792737	1.832626	-3.147529
H	1.458405	2.847171	-2.184720
O	-2.570972	2.180114	3.071852
H	-1.656949	2.337662	2.791226
H	-2.534258	1.255577	3.387238
O	3.445712	1.027420	0.734823
H	2.627034	0.641007	0.363808
H	3.185442	1.937435	0.972416
O	0.564089	-0.590041	2.492137
H	1.488056	-0.625071	2.844262
H	0.542693	-1.302824	1.827891
O	2.149463	3.388668	1.359794
H	1.337727	2.860463	1.618714
H	2.347576	3.965177	2.099175
O	-2.141617	-0.538949	3.598706
H	-2.623765	-0.936323	2.867726
H	-1.205888	-0.628379	3.355958
O	-1.084352	1.041296	-3.058854
H	-0.948455	0.070068	-3.146100
H	-2.047922	1.148247	-3.136686

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	1.396888
B1	F3	1.407940
B1	F4	1.421496
B1	O5	1.450140
O5	H6	0.958907
H7	O18	0.977409
H8	O16	0.971161
H9	O20	0.966408
O10	H11	0.970020
O10	H14	0.970938
O12	H13	0.969197
O12	H15	0.968533
O16	H17	0.984497
O18	H19	0.986534
O20	H21	0.967888
O22	H24	0.989828
O22	H23	0.957628
O25	H26	0.961270
O25	H27	0.970181
O28	H30	0.980261
O28	H29	0.963291
O31	H33	0.976933
O31	H32	0.970622
O34	H36	0.964175
O34	H35	0.988277
O37	H38	0.983422
O37	H39	0.988429
O40	H41	0.980416
O40	H42	0.963561
O43	H45	0.997410
O43	H44	0.963454
O46	H48	0.987939
O46	H47	0.969336
O49	H50	0.969025
O49	H51	0.977540
O52	H54	0.975868
O52	H53	0.978366
O55	H57	0.974546
O55	H56	0.989411
O58	H60	0.958277
O58	H59	1.002475
O61	H63	0.970831
O61	H62	0.961616
O64	H66	0.972607
O64	H65	0.984563

Total SCF energy

	Value	Units
Total Energy	-1925.52921221	Eh
Nuclear Repulsion	3428.97596558	Eh
Electronic Energy	-5354.50517779	Eh
One Electron Energy	-9531.22313288	Eh
Two Electron Energy	4176.71795509	Eh
Potential Energy	-3839.20467723	Eh
Kinetic Energy	1913.67546502	Eh
Virial Ratio	2.00619423

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.54080	-24.54051	1.00029
y	15.38224	-15.73354	-0.35130
z	-3.47674	2.47323	-1.00351
μ [Debye]			3.71053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52921221	Eh
Dispersion correction	-0.03599667	Eh
Final Single Point Energy	-1925.3209445	Eh
Nuclear Repulsion	3428.97596558	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.605512	-1.630743	-0.019493
F	-1.549014	-0.716699	-0.040194
F	-2.165515	-2.878373	0.462284
F	-3.587364	-1.149536	0.888484
O	-3.130152	-1.730010	-1.367593
H	-3.790486	-2.422037	-1.436749
H	-1.153921	1.798611	-1.369087
H	2.373292	-2.490755	-1.836584
H	3.816916	-2.717841	0.585715
O	0.925993	4.133063	-1.155338
H	1.426468	4.045199	-0.329055
O	-0.924784	-1.674832	-3.279067
H	-0.121414	-2.039593	-2.878115
H	0.045649	3.783753	-0.941538
H	-1.641087	-1.866648	-2.656036
O	1.426682	-2.294264	-1.744537
H	1.417068	-1.349052	-1.469731
O	-1.230493	2.347206	-0.563675
H	-2.144681	2.206149	-0.220334
O	3.539318	-3.022255	1.460012
H	2.595002	-3.212500	1.365539
O	4.214351	-2.153704	-1.405060
H	4.982400	-2.576330	-1.790418
H	4.342342	-1.181679	-1.540567
O	-3.887990	0.850943	-2.534642
H	-4.044007	1.408444	-1.767229
H	-3.720266	-0.030558	-2.165806
O	4.536781	0.489289	-1.716501
H	3.862643	0.885460	-2.278915
H	4.312257	0.798158	-0.813518
O	3.208330	-0.704534	3.010322
H	3.460325	-0.047984	2.341398
H	3.424410	-1.558395	2.587510
O	-3.625244	1.835068	0.604513
H	-3.356012	2.078832	1.523419
H	-3.695715	0.874560	0.650022
O	0.035925	1.972800	1.805134
H	-0.399800	1.993019	0.923660
H	0.219027	1.024812	2.016739
O	0.728534	-2.920138	0.818798
H	0.918622	-2.771308	-0.131452
H	-0.199186	-3.178585	0.851371
O	1.313482	0.187262	-0.781369
H	0.399091	0.173473	-0.478170
H	1.383588	0.887249	-1.488297
O	1.611391	1.995593	-2.659206
H	0.791429	1.836505	-3.150874
H	1.457355	2.849825	-2.187631
O	-2.567449	2.178289	3.075719
H	-1.654081	2.336935	2.793802
H	-2.529239	1.253156	3.389673
O	3.441927	1.030325	0.736098
H	2.623076	0.645189	0.364122
H	3.183525	1.941096	0.972577
O	0.564923	-0.588028	2.489132
H	1.488208	-0.625447	2.842192
H	0.541943	-1.301643	1.825756
O	2.150001	3.395169	1.358776
H	1.338950	2.866625	1.617833
H	2.347445	3.971976	2.098084
O	-2.134958	-0.539955	3.598347
H	-2.617655	-0.938163	2.868283
H	-1.199447	-0.628025	3.353756
O	-1.089855	1.045207	-3.059686
H	-0.951531	0.074270	-3.144931
H	-2.054165	1.149371	-3.133393

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	1.397173
B1	F3	1.407937
B1	F4	1.421273
B1	O5	1.449991
O5	H6	0.959023
H7	O18	0.977501
H8	O16	0.971160
H9	O20	0.966501
O10	H11	0.970020
O10	H14	0.970945
O12	H13	0.969132
O12	H15	0.968530
O16	H17	0.984397
O18	H19	0.986671
O20	H21	0.967911
O22	H24	0.989736
O22	H23	0.957608
O25	H26	0.961286
O25	H27	0.970163
O28	H30	0.980403
O28	H29	0.963184
O31	H33	0.977005
O31	H32	0.970576
O34	H36	0.964164
O34	H35	0.988076
O37	H38	0.983495
O37	H39	0.988425
O40	H41	0.980438
O40	H42	0.963598
O43	H45	0.997318
O43	H44	0.963447
O46	H48	0.987837
O46	H47	0.969218
O49	H50	0.968962
O49	H51	0.977700
O52	H54	0.975806
O52	H53	0.978373
O55	H57	0.974598
O55	H56	0.989195
O58	H60	0.958262
O58	H59	1.002134
O61	H63	0.970959
O61	H62	0.961540
O64	H66	0.972716
O64	H65	0.984438

Total SCF energy

	Value	Units
Total Energy	-1925.52922204	Eh
Nuclear Repulsion	3428.67298898	Eh
Electronic Energy	-5354.20221102	Eh
One Electron Energy	-9530.61890331	Eh
Two Electron Energy	4176.41669229	Eh
Potential Energy	-3839.20516720	Eh
Kinetic Energy	1913.67594516	Eh
Virial Ratio	2.00619398

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.55031	-24.53910	1.01121
y	15.39680	-15.75644	-0.35965
z	-3.43453	2.43229	-1.00225
μ [Debye]			3.73253

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52922204	Eh
Dispersion correction	-0.03598958	Eh
Final Single Point Energy	-1925.3209664	Eh
Nuclear Repulsion	3428.67298898	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.605634	-1.632747	-0.022148
F	-1.548675	-0.719192	-0.043366
F	-2.165570	-2.880488	0.459630
F	-3.586373	-1.150777	0.886481
O	-3.130703	-1.732013	-1.370206
H	-3.790169	-2.424890	-1.439459
H	-1.155442	1.799950	-1.369650
H	2.373797	-2.490459	-1.835527
H	3.815675	-2.721090	0.587266
O	0.924253	4.135279	-1.156982
H	1.425430	4.048299	-0.330978
O	-0.924029	-1.672536	-3.280701
H	-0.121446	-2.038589	-2.879427
H	0.044370	3.785280	-0.942416
H	-1.641195	-1.865392	-2.658933
O	1.427409	-2.292786	-1.744537
H	1.418450	-1.347450	-1.470078
O	-1.230553	2.347913	-0.563608
H	-2.144128	2.206544	-0.218689
O	3.537929	-3.025458	1.461599
H	2.593260	-3.214149	1.367510
O	4.215058	-2.158593	-1.397681
H	4.982749	-2.581575	-1.783433
H	4.342453	-1.186618	-1.534581
O	-3.890579	0.849448	-2.532664
H	-4.046766	1.405995	-1.764560
H	-3.723330	-0.032703	-2.165013
O	4.539331	0.484546	-1.710107
H	3.867477	0.880029	-2.275627
H	4.311911	0.795765	-0.808597
O	3.208989	-0.706318	3.009721
H	3.458849	-0.048561	2.341216
H	3.424553	-1.559548	2.585458
O	-3.623468	1.833028	0.606378
H	-3.353565	2.077779	1.524868
H	-3.692686	0.872464	0.652432
O	0.037244	1.974666	1.804286
H	-0.398125	1.994539	0.922586
H	0.221127	1.026802	2.015634
O	0.727548	-2.919811	0.818013
H	0.915767	-2.767388	-0.132006
H	-0.200522	-3.177094	0.851308
O	1.312444	0.189934	-0.783485
H	0.397849	0.176156	-0.480824
H	1.382421	0.889256	-1.490992
O	1.610019	1.997978	-2.661509
H	0.789798	1.839694	-3.152902
H	1.456478	2.851805	-2.189124
O	-2.564944	2.176047	3.077800
H	-1.651944	2.336216	2.795527
H	-2.525260	1.250728	3.391119
O	3.439529	1.031854	0.736397
H	2.620119	0.648508	0.363635
H	3.182944	1.942904	0.973891
O	0.565636	-0.587170	2.487084
H	1.488951	-0.624503	2.839987
H	0.542325	-1.301364	1.824230
O	2.150390	3.399142	1.357475
H	1.338804	2.871629	1.616554
H	2.347685	3.976504	2.096428
O	-2.130444	-0.541810	3.597532
H	-2.613568	-0.939303	2.867432
H	-1.195046	-0.627887	3.351397
O	-1.093974	1.047442	-3.058538
H	-0.954716	0.076954	-3.146294
H	-2.058442	1.150542	-3.131846

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	1.397210
B1	F3	1.408057
B1	F4	1.421179
B1	O5	1.450107
O5	H6	0.959046
H7	O18	0.977552
H8	O16	0.971084
H9	O20	0.966561
O10	H11	0.970065
O10	H14	0.970944
O12	H13	0.969100
O12	H15	0.968564
O16	H17	0.984413
O18	H19	0.986698
O20	H21	0.967914
O22	H24	0.989801
O22	H23	0.957637
O25	H26	0.961313
O25	H27	0.970222
O28	H30	0.980458
O28	H29	0.963124
O31	H33	0.976969
O31	H32	0.970553
O34	H36	0.964155
O34	H35	0.988117
O37	H38	0.983532
O37	H39	0.988396
O40	H41	0.980406
O40	H42	0.963648
O43	H45	0.997253
O43	H44	0.963472
O46	H48	0.987797
O46	H47	0.969166
O49	H50	0.968969
O49	H51	0.977731
O52	H54	0.975834
O52	H53	0.978437
O55	H57	0.974675
O55	H56	0.989164
O58	H60	0.958292
O58	H59	1.002030
O61	H63	0.971062
O61	H62	0.961486
O64	H66	0.972729
O64	H65	0.984348

Total SCF energy

	Value	Units
Total Energy	-1925.52924550	Eh
Nuclear Repulsion	3428.50112014	Eh
Electronic Energy	-5354.03036564	Eh
One Electron Energy	-9530.27517374	Eh
Two Electron Energy	4176.24480810	Eh
Potential Energy	-3839.20511826	Eh
Kinetic Energy	1913.67587277	Eh
Virial Ratio	2.00619403

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.54570	-24.53502	1.01068
y	15.42467	-15.77569	-0.35102
z	-3.41498	2.40593	-1.00905
μ [Debye]			3.73814

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.5292455	Eh
Dispersion correction	-0.03598557	Eh
Final Single Point Energy	-1925.32097882	Eh
Nuclear Repulsion	3428.50112014	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.605635	-1.633259	-0.022262
F	-1.548563	-0.720035	-0.043436
F	-2.165468	-2.881094	0.459477
F	-3.586078	-1.151105	0.886656
O	-3.130800	-1.732416	-1.370456
H	-3.790327	-2.425146	-1.439898
H	-1.155311	1.800798	-1.369743
H	2.373141	-2.490355	-1.835024
H	3.815720	-2.722379	0.588525
O	0.923582	4.136019	-1.157223
H	1.425162	4.048677	-0.331506
O	-0.924430	-1.672379	-3.281261
H	-0.121664	-2.038078	-2.879998
H	0.043921	3.785512	-0.942559
H	-1.641308	-1.865427	-2.659219
O	1.426877	-2.291918	-1.744645
H	1.418559	-1.346155	-1.471475
O	-1.230963	2.348895	-0.563793
H	-2.144200	2.206241	-0.218741
O	3.536942	-3.025636	1.462942
H	2.592399	-3.214448	1.367957
O	4.214634	-2.159288	-1.397012
H	4.982486	-2.583272	-1.781457
H	4.344129	-1.187332	-1.532487
O	-3.891617	0.849447	-2.532112
H	-4.047096	1.405475	-1.763475
H	-3.723804	-0.032809	-2.164849
O	4.540604	0.483544	-1.708258
H	3.869509	0.879038	-2.274627
H	4.312136	0.794946	-0.807049
O	3.208810	-0.706058	3.009721
H	3.458924	-0.048876	2.340793
H	3.423940	-1.559687	2.586014
O	-3.623289	1.832995	0.607408
H	-3.353710	2.076886	1.526309
H	-3.692701	0.872383	0.652739
O	0.037801	1.975143	1.803767
H	-0.397847	1.994966	0.922217
H	0.221717	1.027327	2.015112
O	0.726820	-2.918145	0.817981
H	0.916528	-2.768058	-0.132106
H	-0.200890	-3.176885	0.850373
O	1.313094	0.190604	-0.784409
H	0.398511	0.176817	-0.481662
H	1.382988	0.890556	-1.491372
O	1.609180	1.998935	-2.662044
H	0.788813	1.840538	-3.153164
H	1.455601	2.852611	-2.189328
O	-2.563988	2.175515	3.078000
H	-1.651095	2.335524	2.795278
H	-2.524870	1.249804	3.390112
O	3.439104	1.032085	0.736351
H	2.619795	0.649209	0.362760
H	3.183026	1.943482	0.973114
O	0.566046	-0.586852	2.486586
H	1.489239	-0.624668	2.840016
H	0.542849	-1.300930	1.823586
O	2.150298	3.400013	1.356610
H	1.339824	2.870861	1.616238
H	2.347633	3.977083	2.095793
O	-2.129643	-0.542523	3.596798
H	-2.613129	-0.939614	2.866689
H	-1.194298	-0.628651	3.350470
O	-1.095005	1.047646	-3.058158
H	-0.955365	0.077170	-3.145567
H	-2.059501	1.150122	-3.131602

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	1.397078
B1	F3	1.408159
B1	F4	1.421222
B1	O5	1.450261
O5	H6	0.958996
H7	O18	0.977593
H8	O16	0.971062
H9	O20	0.966585
O10	H11	0.970062
O10	H14	0.970948
O12	H13	0.969114
O12	H15	0.968565
O16	H17	0.984459
O18	H19	0.986617
O20	H21	0.967902
O22	H24	0.989859
O22	H23	0.957683
O25	H26	0.961324
O25	H27	0.970267
O28	H30	0.980483
O28	H29	0.963098
O31	H33	0.976981
O31	H32	0.970520
O34	H36	0.964183
O34	H35	0.988198
O37	H38	0.983520
O37	H39	0.988356
O40	H41	0.980398
O40	H42	0.963660
O43	H45	0.997304
O43	H44	0.963487
O46	H48	0.987831
O46	H47	0.969170
O49	H50	0.968973
O49	H51	0.977694
O52	H54	0.975847
O52	H53	0.978484
O55	H57	0.974687
O55	H56	0.989256
O58	H60	0.958302
O58	H59	1.002136
O61	H63	0.971064
O61	H62	0.961509
O64	H66	0.972701
O64	H65	0.984359

Total SCF energy

	Value	Units
Total Energy	-1925.52925528	Eh
Nuclear Repulsion	3428.49473279	Eh
Electronic Energy	-5354.02398806	Eh
One Electron Energy	-9530.26318727	Eh
Two Electron Energy	4176.23919920	Eh
Potential Energy	-3839.20510791	Eh
Kinetic Energy	1913.67585263	Eh
Virial Ratio	2.00619405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.55044	-24.53305	1.01739
y	15.42159	-15.78061	-0.35903
z	-3.41563	2.40565	-1.00998
μ [Debye]			3.75640

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52925528	Eh
Dispersion correction	-0.03598517	Eh
Final Single Point Energy	-1925.3209826	Eh
Nuclear Repulsion	3428.49473279	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF1_orca
B	-2.605635	-1.633259	-0.022262
F	-1.548563	-0.720035	-0.043436
F	-2.165468	-2.881094	0.459477
F	-3.586078	-1.151105	0.886656
O	-3.130800	-1.732416	-1.370456
H	-3.790327	-2.425146	-1.439898
H	-1.155311	1.800798	-1.369743
H	2.373141	-2.490355	-1.835024
H	3.815720	-2.722379	0.588525
O	0.923582	4.136019	-1.157223
H	1.425162	4.048677	-0.331506
O	-0.924430	-1.672379	-3.281261
H	-0.121664	-2.038078	-2.879998
H	0.043921	3.785512	-0.942559
H	-1.641308	-1.865427	-2.659219
O	1.426877	-2.291918	-1.744645
H	1.418559	-1.346155	-1.471475
O	-1.230963	2.348895	-0.563793
H	-2.144200	2.206241	-0.218741
O	3.536942	-3.025636	1.462942
H	2.592399	-3.214448	1.367957
O	4.214634	-2.159288	-1.397012
H	4.982486	-2.583272	-1.781457
H	4.344129	-1.187332	-1.532487
O	-3.891617	0.849447	-2.532112
H	-4.047096	1.405475	-1.763475
H	-3.723804	-0.032809	-2.164849
O	4.540604	0.483544	-1.708258
H	3.869509	0.879038	-2.274627
H	4.312136	0.794946	-0.807049
O	3.208810	-0.706058	3.009721
H	3.458924	-0.048876	2.340793
H	3.423940	-1.559687	2.586014
O	-3.623289	1.832995	0.607408
H	-3.353710	2.076886	1.526309
H	-3.692701	0.872383	0.652739
O	0.037801	1.975143	1.803767
H	-0.397847	1.994966	0.922217
H	0.221717	1.027327	2.015112
O	0.726820	-2.918145	0.817981
H	0.916528	-2.768058	-0.132106
H	-0.200890	-3.176885	0.850373
O	1.313094	0.190604	-0.784409
H	0.398511	0.176817	-0.481662
H	1.382988	0.890556	-1.491372
O	1.609180	1.998935	-2.662044
H	0.788813	1.840538	-3.153164
H	1.455601	2.852611	-2.189328
O	-2.563988	2.175515	3.078000
H	-1.651095	2.335524	2.795278
H	-2.524870	1.249804	3.390112
O	3.439104	1.032085	0.736351
H	2.619795	0.649209	0.362760
H	3.183026	1.943482	0.973114
O	0.566046	-0.586852	2.486586
H	1.489239	-0.624668	2.840016
H	0.542849	-1.300930	1.823586
O	2.150298	3.400013	1.356610
H	1.339824	2.870861	1.616238
H	2.347633	3.977083	2.095793
O	-2.129643	-0.542523	3.596798
H	-2.613129	-0.939614	2.866689
H	-1.194298	-0.628651	3.350470
O	-1.095005	1.047646	-3.058158
H	-0.955365	0.077170	-3.145567
H	-2.059501	1.150122	-3.131602

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	1.397078
B1	F3	1.408159
B1	F4	1.421222
B1	O5	1.450261
O5	H6	0.958996
H7	O18	0.977593
H8	O16	0.971062
H9	O20	0.966585
O10	H11	0.970062
O10	H14	0.970948
O12	H13	0.969114
O12	H15	0.968565
O16	H17	0.984459
O18	H19	0.986617
O20	H21	0.967902
O22	H24	0.989859
O22	H23	0.957683
O25	H26	0.961324
O25	H27	0.970267
O28	H30	0.980483
O28	H29	0.963098
O31	H33	0.976981
O31	H32	0.970520
O34	H36	0.964183
O34	H35	0.988198
O37	H38	0.983520
O37	H39	0.988356
O40	H41	0.980398
O40	H42	0.963660
O43	H45	0.997304
O43	H44	0.963487
O46	H48	0.987831
O46	H47	0.969170
O49	H50	0.968973
O49	H51	0.977694
O52	H54	0.975847
O52	H53	0.978484
O55	H57	0.974687
O55	H56	0.989256
O58	H60	0.958302
O58	H59	1.002136
O61	H63	0.971064
O61	H62	0.961509
O64	H66	0.972701
O64	H65	0.984359

Total SCF energy

	Value	Units
Total Energy	-1925.52925080	Eh
Nuclear Repulsion	3428.49473279	Eh
Electronic Energy	-5354.02398359	Eh
One Electron Energy	-9530.26286882	Eh
Two Electron Energy	4176.23888523	Eh
Potential Energy	-3839.20483090	Eh
Kinetic Energy	1913.67558010	Eh
Virial Ratio	2.00619419

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	25.55044	-24.53307	1.01736
y	15.42159	-15.78054	-0.35896
z	-3.41563	2.40563	-1.00999
μ [Debye]			3.75633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.5292508	Eh
Dispersion correction	-0.03598517	Eh
Final Single Point Energy	-1925.32097812	Eh
Nuclear Repulsion	3428.49473279	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495663
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H41BF3O21
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