/21H2O/21-agua-BF3/acidity/gas CONF34

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.335409	1.651596	-0.442831
F	-3.538303	3.023904	-0.265610
F	-2.917768	1.457409	-1.801216
F	-2.322042	1.199412	0.406597
O	-4.517769	0.870757	-0.144482
H	-5.255792	1.108075	-0.707652
H	-1.097728	-2.052768	-2.359227
H	4.227708	2.973521	-0.650417
H	2.544349	-2.923697	2.203905
O	-2.778854	-1.500307	-2.415770
H	-2.804070	-0.537397	-2.420074
O	0.809960	1.297545	2.246668
H	0.545705	0.659955	1.566530
H	-3.156937	-1.737545	-1.555166
H	-0.027947	1.683994	2.610205
O	3.468647	2.506859	-1.002213
H	2.678634	2.898429	-0.564795
O	-0.175482	-2.311849	-2.146591
H	0.115725	-1.665359	-1.479009
O	2.637538	-2.476652	3.061368
H	1.730053	-2.285130	3.364990
O	0.032155	1.687082	-1.739463
H	0.655012	1.503876	-2.506774
H	-0.882586	1.717970	-2.039400
O	0.549650	-0.406206	-0.155550
H	0.266648	0.359403	-0.709132
H	1.543190	-0.375881	-0.144739
O	1.865836	1.144636	-3.471113
H	2.640978	1.500934	-3.026309
H	2.006742	0.159254	-3.531374
O	3.197979	-0.091682	-0.066940
H	3.413087	-0.059085	0.906261
H	3.384437	0.797124	-0.424606
O	0.094808	-1.544402	3.761187
H	0.276861	-0.604451	3.677321
H	-0.479670	-1.747681	3.000461
O	-1.489853	2.405009	3.015226
H	-1.430554	3.259154	2.536579
H	-2.105041	1.895233	2.478551
O	2.375765	-3.882734	0.552957
H	2.722285	-4.761629	0.714137
H	1.416217	-4.013559	0.315991
O	-3.789782	-1.647488	0.274377
H	-4.130574	-0.722551	0.195912
H	-4.495614	-2.177591	0.646020
O	3.762068	-2.370656	-1.527875
H	3.750389	-1.544241	-1.013296
H	3.301394	-2.993357	-0.945537
O	1.131296	3.236905	0.187184
H	0.628356	2.766331	-0.514261
H	1.123764	2.625597	0.950727
O	3.509542	0.007822	2.539775
H	3.278238	-0.919827	2.795710
H	2.722270	0.527254	2.745453
O	-1.200839	-1.960775	1.337576
H	-2.119388	-1.775652	1.071966
H	-0.639045	-1.364011	0.808778
O	-1.262750	4.530582	1.275645
H	-0.424767	4.281508	0.854230
H	-1.949177	4.238859	0.666426
O	-0.156459	-4.174837	-0.090397
H	-0.614565	-3.567500	0.517616
H	-0.200810	-3.703584	-0.945785
O	2.147165	-1.488858	-3.574453
H	1.292666	-1.858523	-3.299878
H	2.782273	-1.847172	-2.915774

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	1.397466
B1	F3	1.434344
B1	F2	1.398500
B1	O5	1.447998
O5	H6	0.958206
H7	O18	0.981262
H8	O16	0.957970
H9	O20	0.971481
O10	H11	0.963250
O10	H14	0.969468
O12	H13	0.968989
O12	H15	0.991761
O16	H17	0.984267
O18	H19	0.973867
O20	H21	0.975908
O22	H24	0.963155
O22	H23	1.005128
O25	H27	0.994061
O25	H26	0.986256
O28	H29	0.962104
O28	H30	0.997228
O31	H32	0.997223
O31	H33	0.976047
O34	H35	0.961085
O34	H36	0.974706
O37	H38	0.980909
O37	H39	0.962470
O40	H42	0.996996
O40	H41	0.958390
O43	H45	0.957772
O43	H44	0.988840
O46	H47	0.973596
O46	H48	0.969069
O49	H50	0.983063
O49	H51	0.978137
O52	H54	0.965355
O52	H53	0.989716
O55	H57	0.975380
O55	H56	0.973936
O58	H59	0.970486
O58	H60	0.963033
O61	H63	0.977617
O61	H62	0.973858
O64	H66	0.982654
O64	H65	0.970676

Total SCF energy

	Value	Units
Total Energy	-1925.52456968	Eh
Nuclear Repulsion	3367.48816320	Eh
Electronic Energy	-5293.01273289	Eh
One Electron Energy	-9408.19341957	Eh
Two Electron Energy	4115.18068668	Eh
Potential Energy	-3839.26541077	Eh
Kinetic Energy	1913.74084108	Eh
Virial Ratio	2.00615743

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.72214	-30.55054	-1.82840
y	-17.57226	17.80225	0.23000
z	4.81663	-5.07017	-0.25353
μ [Debye]			4.72817

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52456968	Eh
Dispersion correction	-0.03453696	Eh
Final Single Point Energy	-1925.31955668	Eh
Nuclear Repulsion	3367.4881632	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.335332	1.650518	-0.441037
F	-3.537700	3.022642	-0.263524
F	-2.916232	1.456546	-1.799158
F	-2.322968	1.197363	0.409175
O	-4.518346	0.869885	-0.144357
H	-5.255670	1.107275	-0.708458
H	-1.097480	-2.052771	-2.359886
H	4.228472	2.972778	-0.649862
H	2.543983	-2.923194	2.203287
O	-2.779036	-1.500875	-2.416072
H	-2.804314	-0.537936	-2.419291
O	0.810260	1.296247	2.246764
H	0.541914	0.660193	1.566709
H	-3.158003	-1.738794	-1.556011
H	-0.024879	1.688932	2.609876
O	3.468407	2.507962	-1.002327
H	2.679628	2.897796	-0.561381
O	-0.175339	-2.311875	-2.147013
H	0.115500	-1.665862	-1.478832
O	2.637807	-2.477635	3.061438
H	1.730412	-2.283823	3.364229
O	0.032222	1.687725	-1.739933
H	0.654481	1.502310	-2.507152
H	-0.882884	1.718125	-2.038611
O	0.549480	-0.406771	-0.155993
H	0.266719	0.360864	-0.706922
H	1.542976	-0.376444	-0.144999
O	1.866066	1.145720	-3.470927
H	2.642391	1.498436	-3.025352
H	2.004272	0.160075	-3.536646
O	3.197952	-0.091286	-0.066847
H	3.413056	-0.058219	0.906461
H	3.384288	0.797559	-0.424538
O	0.093194	-1.544523	3.761870
H	0.278523	-0.604667	3.676893
H	-0.479027	-1.748386	2.999595
O	-1.490484	2.406371	3.014669
H	-1.427666	3.260117	2.535605
H	-2.105897	1.898082	2.477154
O	2.376263	-3.883214	0.551698
H	2.721767	-4.762371	0.713565
H	1.415277	-4.012505	0.319267
O	-3.790524	-1.648810	0.272896
H	-4.130959	-0.723613	0.195677
H	-4.496078	-2.178993	0.645023
O	3.763434	-2.370575	-1.527825
H	3.750288	-1.543934	-1.013652
H	3.300582	-2.992909	-0.946783
O	1.131702	3.237677	0.187739
H	0.629273	2.766486	-0.513361
H	1.124033	2.626950	0.951909
O	3.509365	0.007375	2.539507
H	3.277122	-0.919623	2.796829
H	2.722379	0.527691	2.744841
O	-1.201891	-1.962268	1.336949
H	-2.120028	-1.775992	1.070698
H	-0.639210	-1.364319	0.810480
O	-1.262579	4.531830	1.274476
H	-0.423825	4.282844	0.854523
H	-1.948170	4.239606	0.664586
O	-0.156059	-4.174992	-0.090891
H	-0.614378	-3.568320	0.517670
H	-0.201184	-3.703533	-0.946131
O	2.147468	-1.487685	-3.573599
H	1.292869	-1.858327	-3.300586
H	2.782136	-1.847591	-2.915479

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	1.397530
B1	F3	1.434490
B1	F2	1.398280
B1	O5	1.448078
O5	H6	0.958233
H7	O18	0.981221
H8	O16	0.958115
H9	O20	0.971467
O10	H11	0.963276
O10	H14	0.969498
O12	H13	0.969045
O12	H15	0.991720
O16	H17	0.984163
O18	H19	0.973851
O20	H21	0.976018
O22	H24	0.963095
O22	H23	1.005092
O25	H27	0.994020
O25	H26	0.986276
O28	H29	0.962095
O28	H30	0.997455
O31	H32	0.997342
O31	H33	0.976068
O34	H35	0.961716
O34	H36	0.974710
O37	H38	0.980985
O37	H39	0.962296
O40	H42	0.997113
O40	H41	0.958379
O43	H45	0.957799
O43	H44	0.988862
O46	H47	0.973592
O46	H48	0.969093
O49	H50	0.982851
O49	H51	0.978265
O52	H54	0.965525
O52	H53	0.989685
O55	H57	0.975358
O55	H56	0.973942
O58	H59	0.970496
O58	H60	0.963014
O61	H63	0.977622
O61	H62	0.973886
O64	H66	0.982577
O64	H65	0.970696

Total SCF energy

	Value	Units
Total Energy	-1925.52456817	Eh
Nuclear Repulsion	3367.33607274	Eh
Electronic Energy	-5292.86064091	Eh
One Electron Energy	-9407.88113314	Eh
Two Electron Energy	4115.02049223	Eh
Potential Energy	-3839.26193581	Eh
Kinetic Energy	1913.73736764	Eh
Virial Ratio	2.00615926

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.72062	-30.54869	-1.82807
y	-17.55489	17.79070	0.23581
z	4.80042	-5.05263	-0.25221
μ [Debye]			4.72875

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52456817	Eh
Dispersion correction	-0.03453377	Eh
Final Single Point Energy	-1925.3195568	Eh
Nuclear Repulsion	3367.33607274	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.335121	1.649479	-0.439794
F	-3.537038	3.021493	-0.261880
F	-2.915222	1.455836	-1.797793
F	-2.323375	1.195495	0.410801
O	-4.518603	0.869120	-0.144183
H	-5.255449	1.106668	-0.708859
H	-1.097585	-2.053146	-2.359916
H	4.228813	2.973185	-0.648308
H	2.544594	-2.923118	2.203671
O	-2.779419	-1.501325	-2.416497
H	-2.804275	-0.538366	-2.418867
O	0.809722	1.297259	2.246930
H	0.542813	0.660197	1.567243
H	-3.158379	-1.739659	-1.556526
H	-0.026411	1.686866	2.610571
O	3.469199	2.507881	-1.001124
H	2.679676	2.898945	-0.562639
O	-0.175466	-2.312039	-2.146784
H	0.115269	-1.665561	-1.478973
O	2.637880	-2.477282	3.061737
H	1.730232	-2.284457	3.364303
O	0.032656	1.688153	-1.739700
H	0.655068	1.503998	-2.507161
H	-0.882595	1.718331	-2.037931
O	0.549261	-0.406669	-0.155436
H	0.266455	0.359575	-0.708198
H	1.542730	-0.376399	-0.145002
O	1.865549	1.145123	-3.471522
H	2.641392	1.499497	-3.026437
H	2.004802	0.159524	-3.534858
O	3.197883	-0.091421	-0.066640
H	3.413111	-0.058376	0.906692
H	3.384333	0.797377	-0.424325
O	0.093377	-1.544340	3.761421
H	0.278221	-0.604242	3.676857
H	-0.479949	-1.748200	3.000005
O	-1.489906	2.409295	3.014745
H	-1.428592	3.262622	2.534855
H	-2.105770	1.900106	2.478613
O	2.375426	-3.883020	0.552695
H	2.722086	-4.761991	0.713139
H	1.415729	-4.013590	0.315744
O	-3.790950	-1.649848	0.272058
H	-4.131686	-0.724771	0.194825
H	-4.496299	-2.180266	0.644254
O	3.763004	-2.370596	-1.528179
H	3.750486	-1.544087	-1.013780
H	3.300812	-2.993094	-0.946769
O	1.132419	3.238228	0.188485
H	0.630511	2.767641	-0.513345
H	1.125089	2.626494	0.951770
O	3.509239	0.007948	2.539501
H	3.277661	-0.919390	2.796158
H	2.721621	0.527436	2.744620
O	-1.202389	-1.962676	1.337131
H	-2.120619	-1.777131	1.070598
H	-0.640038	-1.365188	0.809896
O	-1.261279	4.533103	1.273376
H	-0.422803	4.284130	0.852946
H	-1.947340	4.240732	0.664075
O	-0.156431	-4.174995	-0.090447
H	-0.614878	-3.568161	0.517830
H	-0.201256	-3.703811	-0.945879
O	2.147048	-1.487953	-3.574460
H	1.292642	-1.858263	-3.300467
H	2.782135	-1.846960	-2.916241

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	1.397585
B1	F3	1.434564
B1	F2	1.398158
B1	O5	1.448094
O5	H6	0.958243
H7	O18	0.981200
H8	O16	0.958123
H9	O20	0.971468
O10	H11	0.963283
O10	H14	0.969517
O12	H13	0.969053
O12	H15	0.991538
O16	H17	0.984148
O18	H19	0.973875
O20	H21	0.975988
O22	H24	0.963087
O22	H23	1.005140
O25	H27	0.993985
O25	H26	0.986233
O28	H29	0.962088
O28	H30	0.997401
O31	H32	0.997392
O31	H33	0.976045
O34	H35	0.961823
O34	H36	0.974688
O37	H38	0.980929
O37	H39	0.962289
O40	H42	0.997102
O40	H41	0.958387
O43	H45	0.957805
O43	H44	0.988855
O46	H47	0.973591
O46	H48	0.969104
O49	H50	0.982817
O49	H51	0.978200
O52	H54	0.965548
O52	H53	0.989675
O55	H57	0.975299
O55	H56	0.973968
O58	H59	0.970459
O58	H60	0.963020
O61	H63	0.977644
O61	H62	0.973870
O64	H66	0.982585
O64	H65	0.970676

Total SCF energy

	Value	Units
Total Energy	-1925.52454792	Eh
Nuclear Repulsion	3367.24552858	Eh
Electronic Energy	-5292.77007650	Eh
One Electron Energy	-9407.70526215	Eh
Two Electron Energy	4114.93518565	Eh
Potential Energy	-3839.26216232	Eh
Kinetic Energy	1913.73761440	Eh
Virial Ratio	2.00615912

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.71835	-30.54541	-1.82706
y	-17.54779	17.77995	0.23215
z	4.78024	-5.03823	-0.25799
μ [Debye]			4.72705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52454792	Eh
Dispersion correction	-0.03452953	Eh
Final Single Point Energy	-1925.31956334	Eh
Nuclear Repulsion	3367.24552858	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.334457	1.647138	-0.437443
F	-3.535753	3.019037	-0.258835
F	-2.913362	1.454178	-1.795278
F	-2.323844	1.191837	0.413881
O	-4.518777	0.867357	-0.143704
H	-5.254687	1.105288	-0.709435
H	-1.098003	-2.053915	-2.359960
H	4.230270	2.972870	-0.646453
H	2.544471	-2.923631	2.203579
O	-2.780009	-1.502014	-2.417345
H	-2.804156	-0.539029	-2.418455
O	0.809040	1.297530	2.247559
H	0.542240	0.661384	1.567000
H	-3.158827	-1.741064	-1.557485
H	-0.027175	1.687062	2.610911
O	3.470641	2.508374	-1.000120
H	2.681112	2.899873	-0.562047
O	-0.175609	-2.312046	-2.147138
H	0.114696	-1.665664	-1.479037
O	2.637914	-2.476693	3.061093
H	1.730262	-2.285890	3.364702
O	0.033354	1.689053	-1.739389
H	0.655270	1.504520	-2.507168
H	-0.882217	1.718911	-2.036751
O	0.548720	-0.406812	-0.155550
H	0.266616	0.359897	-0.707895
H	1.542142	-0.376334	-0.143865
O	1.865113	1.144664	-3.472209
H	2.640461	1.500867	-3.027795
H	2.005697	0.159131	-3.532570
O	3.197645	-0.091425	-0.066874
H	3.412806	-0.058895	0.906533
H	3.384259	0.797502	-0.424092
O	0.093970	-1.543908	3.760291
H	0.277129	-0.603764	3.676240
H	-0.481406	-1.747808	3.000481
O	-1.489057	2.413895	3.014809
H	-1.428277	3.266611	2.533768
H	-2.105373	1.903878	2.479855
O	2.375390	-3.882892	0.551074
H	2.721560	-4.761807	0.712836
H	1.414548	-4.012903	0.318305
O	-3.791886	-1.652164	0.270537
H	-4.132671	-0.727086	0.193669
H	-4.497072	-2.182699	0.642827
O	3.762323	-2.370096	-1.529197
H	3.750818	-1.544087	-1.013995
H	3.301594	-2.993151	-0.947306
O	1.133747	3.238556	0.188947
H	0.630865	2.768421	-0.512463
H	1.125134	2.627392	0.952634
O	3.508801	0.008791	2.539170
H	3.278132	-0.918832	2.795562
H	2.720781	0.527509	2.744486
O	-1.203248	-1.963803	1.336907
H	-2.121671	-1.778994	1.070476
H	-0.641557	-1.366438	0.808921
O	-1.259455	4.535945	1.271238
H	-0.420906	4.285572	0.851737
H	-1.945469	4.242404	0.662483
O	-0.156488	-4.175340	-0.090947
H	-0.615418	-3.568803	0.517335
H	-0.201069	-3.703933	-0.946225
O	2.146216	-1.488073	-3.575876
H	1.292094	-1.858128	-3.300702
H	2.781892	-1.845971	-2.917617

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	1.397637
B1	F3	1.434667
B1	F2	1.398044
B1	O5	1.448087
O5	H6	0.958241
H7	O18	0.981191
H8	O16	0.958057
H9	O20	0.971502
O10	H11	0.963288
O10	H14	0.969540
O12	H13	0.969033
O12	H15	0.991471
O16	H17	0.984142
O18	H19	0.973882
O20	H21	0.975918
O22	H24	0.963113
O22	H23	1.005145
O25	H27	0.993958
O25	H26	0.986159
O28	H29	0.962055
O28	H30	0.997338
O31	H32	0.997434
O31	H33	0.976023
O34	H35	0.961500
O34	H36	0.974651
O37	H38	0.980928
O37	H39	0.962361
O40	H42	0.997147
O40	H41	0.958380
O43	H45	0.957786
O43	H44	0.988844
O46	H47	0.973579
O46	H48	0.969054
O49	H50	0.982799
O49	H51	0.978168
O52	H54	0.965504
O52	H53	0.989661
O55	H57	0.975249
O55	H56	0.973982
O58	H59	0.970480
O58	H60	0.962997
O61	H63	0.977605
O61	H62	0.973915
O64	H66	0.982588
O64	H65	0.970663

Total SCF energy

	Value	Units
Total Energy	-1925.52451856	Eh
Nuclear Repulsion	3367.15378426	Eh
Electronic Energy	-5292.67830282	Eh
One Electron Energy	-9407.52357462	Eh
Two Electron Energy	4114.84527180	Eh
Potential Energy	-3839.26306968	Eh
Kinetic Energy	1913.73855112	Eh
Virial Ratio	2.00615861

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.70765	-30.53763	-1.82998
y	-17.52689	17.75724	0.23035
z	4.76676	-5.01378	-0.24702
μ [Debye]			4.73000

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52451856	Eh
Dispersion correction	-0.03452483	Eh
Final Single Point Energy	-1925.31956271	Eh
Nuclear Repulsion	3367.15378426	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.333075	1.642907	-0.433093
F	-3.533264	3.014652	-0.253259
F	-2.909905	1.451173	-1.790625
F	-2.324380	1.185445	0.419481
O	-4.518814	0.864063	-0.142623
H	-5.253073	1.102691	-0.710219
H	-1.098230	-2.054423	-2.360540
H	4.232581	2.972141	-0.643235
H	2.544519	-2.923426	2.203530
O	-2.780777	-1.503479	-2.418684
H	-2.803990	-0.540454	-2.418005
O	0.807898	1.298045	2.248269
H	0.539537	0.662672	1.567617
H	-3.160085	-1.743615	-1.559316
H	-0.027189	1.690314	2.611112
O	3.472688	2.509451	-0.998569
H	2.683384	2.900967	-0.560125
O	-0.175907	-2.312293	-2.147166
H	0.114082	-1.665581	-1.479225
O	2.637739	-2.476597	3.061112
H	1.730004	-2.285948	3.364368
O	0.034228	1.690662	-1.738396
H	0.655331	1.504909	-2.506523
H	-0.881767	1.719854	-2.034591
O	0.547844	-0.406730	-0.155188
H	0.266424	0.359997	-0.707679
H	1.541239	-0.376610	-0.143536
O	1.864582	1.144993	-3.472443
H	2.640628	1.500487	-3.028752
H	2.004672	0.159360	-3.533585
O	3.197160	-0.091276	-0.066910
H	3.412157	-0.058476	0.906545
H	3.383904	0.797598	-0.424162
O	0.093239	-1.543248	3.759659
H	0.276595	-0.603547	3.674401
H	-0.482500	-1.748021	3.000449
O	-1.488211	2.420886	3.014632
H	-1.426258	3.272817	2.532306
H	-2.105451	1.910803	2.480711
O	2.374520	-3.882643	0.551320
H	2.721544	-4.761432	0.711883
H	1.414655	-4.013669	0.314971
O	-3.793752	-1.656541	0.267872
H	-4.134235	-0.731268	0.192085
H	-4.498842	-2.187169	0.640154
O	3.762264	-2.369768	-1.529940
H	3.750473	-1.543734	-1.014833
H	3.300768	-2.992598	-0.948441
O	1.135373	3.239741	0.190045
H	0.632718	2.769769	-0.511597
H	1.126194	2.628502	0.953610
O	3.508129	0.009382	2.538984
H	3.277731	-0.918209	2.795549
H	2.719975	0.527878	2.744180
O	-1.205166	-1.965728	1.336391
H	-2.123541	-1.781412	1.069511
H	-0.643808	-1.367560	0.809039
O	-1.256673	4.540406	1.267766
H	-0.417689	4.288891	0.849746
H	-1.942183	4.245529	0.659140
O	-0.156951	-4.175832	-0.090952
H	-0.616142	-3.569253	0.517120
H	-0.201077	-3.704483	-0.946270
O	2.145353	-1.487502	-3.576630
H	1.291359	-1.857724	-3.301179
H	2.781278	-1.845375	-2.918649

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	1.397719
B1	F3	1.434827
B1	F2	1.397891
B1	O5	1.448084
O5	H6	0.958251
H7	O18	0.981175
H8	O16	0.958009
H9	O20	0.971490
O10	H11	0.963305
O10	H14	0.969563
O12	H13	0.969022
O12	H15	0.991413
O16	H17	0.984133
O18	H19	0.973897
O20	H21	0.975856
O22	H24	0.963136
O22	H23	1.005133
O25	H27	0.993920
O25	H26	0.986060
O28	H29	0.962021
O28	H30	0.997415
O31	H32	0.997454
O31	H33	0.976012
O34	H35	0.961211
O34	H36	0.974581
O37	H38	0.980950
O37	H39	0.962414
O40	H42	0.997181
O40	H41	0.958372
O43	H45	0.957764
O43	H44	0.988839
O46	H47	0.973554
O46	H48	0.969039
O49	H50	0.982770
O49	H51	0.978125
O52	H54	0.965469
O52	H53	0.989613
O55	H57	0.975207
O55	H56	0.973966
O58	H59	0.970513
O58	H60	0.962965
O61	H63	0.977592
O61	H62	0.973933
O64	H66	0.982554
O64	H65	0.970692

Total SCF energy

	Value	Units
Total Energy	-1925.52448131	Eh
Nuclear Repulsion	3367.02565656	Eh
Electronic Energy	-5292.55013787	Eh
One Electron Energy	-9407.26596380	Eh
Two Electron Energy	4114.71582592	Eh
Potential Energy	-3839.26313397	Eh
Kinetic Energy	1913.73865266	Eh
Virial Ratio	2.00615854

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.69400	-30.52338	-1.82938
y	-17.48608	17.71691	0.23083
z	4.71392	-4.96834	-0.25443
μ [Debye]			4.73119

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52448131	Eh
Dispersion correction	-0.03451829	Eh
Final Single Point Energy	-1925.31956567	Eh
Nuclear Repulsion	3367.02565656	Eh

JOB |

Atomic coordinates [Å]

66
/21H2O/21-agua-BF3/acidity/gas CONF34_orca
B	-3.333075	1.642907	-0.433093
F	-3.533264	3.014652	-0.253259
F	-2.909905	1.451173	-1.790625
F	-2.324380	1.185445	0.419481
O	-4.518814	0.864063	-0.142623
H	-5.253073	1.102691	-0.710219
H	-1.098230	-2.054423	-2.360540
H	4.232581	2.972141	-0.643235
H	2.544519	-2.923426	2.203530
O	-2.780777	-1.503479	-2.418684
H	-2.803990	-0.540454	-2.418005
O	0.807898	1.298045	2.248269
H	0.539537	0.662672	1.567617
H	-3.160085	-1.743615	-1.559316
H	-0.027189	1.690314	2.611112
O	3.472688	2.509451	-0.998569
H	2.683384	2.900967	-0.560125
O	-0.175907	-2.312293	-2.147166
H	0.114082	-1.665581	-1.479225
O	2.637739	-2.476597	3.061112
H	1.730004	-2.285948	3.364368
O	0.034228	1.690662	-1.738396
H	0.655331	1.504909	-2.506523
H	-0.881767	1.719854	-2.034591
O	0.547844	-0.406730	-0.155188
H	0.266424	0.359997	-0.707679
H	1.541239	-0.376610	-0.143536
O	1.864582	1.144993	-3.472443
H	2.640628	1.500487	-3.028752
H	2.004672	0.159360	-3.533585
O	3.197160	-0.091276	-0.066910
H	3.412157	-0.058476	0.906545
H	3.383904	0.797598	-0.424162
O	0.093239	-1.543248	3.759659
H	0.276595	-0.603547	3.674401
H	-0.482500	-1.748021	3.000449
O	-1.488211	2.420886	3.014632
H	-1.426258	3.272817	2.532306
H	-2.105451	1.910803	2.480711
O	2.374520	-3.882643	0.551320
H	2.721544	-4.761432	0.711883
H	1.414655	-4.013669	0.314971
O	-3.793752	-1.656541	0.267872
H	-4.134235	-0.731268	0.192085
H	-4.498842	-2.187169	0.640154
O	3.762264	-2.369768	-1.529940
H	3.750473	-1.543734	-1.014833
H	3.300768	-2.992598	-0.948441
O	1.135373	3.239741	0.190045
H	0.632718	2.769769	-0.511597
H	1.126194	2.628502	0.953610
O	3.508129	0.009382	2.538984
H	3.277731	-0.918209	2.795549
H	2.719975	0.527878	2.744180
O	-1.205166	-1.965728	1.336391
H	-2.123541	-1.781412	1.069511
H	-0.643808	-1.367560	0.809039
O	-1.256673	4.540406	1.267766
H	-0.417689	4.288891	0.849746
H	-1.942183	4.245529	0.659140
O	-0.156951	-4.175832	-0.090952
H	-0.616142	-3.569253	0.517120
H	-0.201077	-3.704483	-0.946270
O	2.145353	-1.487502	-3.576630
H	1.291359	-1.857724	-3.301179
H	2.781278	-1.845375	-2.918649

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	1.397719
B1	F3	1.434827
B1	F2	1.397891
B1	O5	1.448084
O5	H6	0.958251
H7	O18	0.981175
H8	O16	0.958009
H9	O20	0.971490
O10	H11	0.963305
O10	H14	0.969563
O12	H13	0.969022
O12	H15	0.991413
O16	H17	0.984133
O18	H19	0.973897
O20	H21	0.975856
O22	H24	0.963136
O22	H23	1.005133
O25	H27	0.993920
O25	H26	0.986060
O28	H29	0.962021
O28	H30	0.997415
O31	H32	0.997454
O31	H33	0.976012
O34	H35	0.961211
O34	H36	0.974581
O37	H38	0.980950
O37	H39	0.962414
O40	H42	0.997181
O40	H41	0.958372
O43	H45	0.957764
O43	H44	0.988839
O46	H47	0.973554
O46	H48	0.969039
O49	H50	0.982770
O49	H51	0.978125
O52	H54	0.965469
O52	H53	0.989613
O55	H57	0.975207
O55	H56	0.973966
O58	H59	0.970513
O58	H60	0.962965
O61	H63	0.977592
O61	H62	0.973933
O64	H66	0.982554
O64	H65	0.970692

Total SCF energy

	Value	Units
Total Energy	-1925.52448395	Eh
Nuclear Repulsion	3367.02565656	Eh
Electronic Energy	-5292.55014050	Eh
One Electron Energy	-9407.26606569	Eh
Two Electron Energy	4114.71592518	Eh
Potential Energy	-3839.26330244	Eh
Kinetic Energy	1913.73881850	Eh
Virial Ratio	2.00615845

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	28.69400	-30.52342	-1.82942
y	-17.48608	17.71691	0.23084
z	4.71392	-4.96828	-0.25437
μ [Debye]			4.73127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1925.52448395	Eh
Dispersion correction	-0.03451829	Eh
Final Single Point Energy	-1925.3195683	Eh
Nuclear Repulsion	3367.02565656	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/acidity/gas CONF34_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495667
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 )

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