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

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.028047	-0.396630	1.858652
F	-0.674865	-1.604657	1.735137
F	-0.866438	0.580191	2.338306
F	1.068127	-0.582584	2.787419
O	0.561424	0.051048	0.570707
H	1.384608	-0.445655	0.338078
H	2.604528	-0.055750	-3.037890
H	-3.992939	0.269073	1.562047
H	-0.252955	-4.914569	-1.106365
H	1.201301	3.249747	0.900323
O	2.698563	0.954816	-3.179054
H	1.731721	1.348669	-3.354554
O	3.701317	1.955094	-1.078258
H	4.219335	1.336281	-0.536085
H	3.116043	1.374220	-2.339463
H	3.056037	2.342609	-0.454124
O	-0.371674	-4.152106	-0.535156
H	-1.302004	-4.207095	-0.182181
O	-3.677826	-0.635127	1.731511
H	-2.835380	-0.531687	2.184210
O	1.881603	2.553919	0.917907
H	1.385663	1.718950	0.842120
O	-0.470893	4.044976	0.560225
H	-1.166078	3.828178	1.247202
H	-0.576738	4.968006	0.322534
O	-4.269190	1.967728	0.795163
H	-5.168596	2.300850	0.782180
H	-4.031217	1.743849	-0.145713
O	2.697178	-1.484166	-0.060093
H	2.475559	-2.300376	0.456320
H	3.507432	-1.076586	0.310986
O	4.673975	0.103102	0.871870
H	5.584807	-0.106709	1.086304
H	4.268118	0.516657	1.684893
O	-2.879655	-4.111339	0.245834
H	-3.225274	-3.318411	-0.209766
H	-2.967676	-3.907558	1.180360
O	-2.270697	3.239296	2.242118
H	-1.848682	2.474612	2.647103
H	-3.020659	2.870577	1.735392
O	3.417119	1.238281	2.870486
H	2.725162	0.625780	3.147642
H	2.935341	1.938297	2.398267
O	-1.448708	-0.141592	-3.959750
H	-2.293380	0.238745	-3.701787
H	-1.228472	-0.773652	-3.262104
O	2.346158	-1.514044	-2.709007
H	2.598940	-1.619490	-1.762031
H	1.391865	-1.663472	-2.708663
O	1.752732	-3.579882	1.274687
H	1.341725	-3.174190	2.042802
H	1.008650	-3.860879	0.714283
O	-3.264835	-1.534378	-0.747330
H	-2.316027	-1.542200	-0.951359
H	-3.358516	-1.222858	0.187844
O	-0.811736	1.914515	-1.090800
H	-0.754024	2.757268	-0.590985
H	-0.374677	1.249681	-0.528805
O	-3.450714	1.159499	-1.586364
H	-3.502005	0.197240	-1.431394
H	-2.511309	1.402982	-1.472896
O	0.406068	1.808209	-3.515305
H	-0.202134	1.129734	-3.883250
H	0.011061	1.999136	-2.638031
O	-0.501350	-1.661424	-1.603233
H	-0.399782	-2.589400	-1.292478
H	-0.170802	-1.108136	-0.877424

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406753
B1	O5	1.464141
B1	F2	1.403093
B1	F3	1.408670
O5	H6	0.989172
H7	O11	1.024702
H8	O19	0.972415
H9	O17	0.960064
H10	O21	0.973292
O11	H15	1.027182
O11	H12	1.058633
O13	H16	0.977802
O13	H14	0.972226
O17	H18	0.996559
O19	H20	0.961952
O21	H22	0.974101
O23	H25	0.959002
O23	H24	1.001110
O26	H27	0.959203
O26	H28	0.995992
O29	H30	0.990957
O29	H31	0.979966
O32	H34	0.998376
O32	H33	0.958967
O35	H36	0.977629
O35	H37	0.960528
O38	H39	0.962731
O38	H40	0.977327
O41	H42	0.964768
O41	H43	0.972174
O44	H45	0.961599
O44	H46	0.966806
O47	H48	0.985790
O47	H49	0.965921
O50	H51	0.960996
O50	H52	0.972970
O53	H54	0.970529
O53	H55	0.990137
O56	H57	0.981518
O56	H58	0.974096
O59	H61	0.977057
O59	H60	0.976007
O62	H64	0.980864
O62	H63	0.982660
O65	H66	0.983882
O65	H67	0.970664

Total SCF energy

	Value	Units
Total Energy	-1926.03268562	Eh
Nuclear Repulsion	3453.19022718	Eh
Electronic Energy	-5379.22291280	Eh
One Electron Energy	-9553.58079932	Eh
Two Electron Energy	4174.35788651	Eh
Potential Energy	-3840.12109484	Eh
Kinetic Energy	1914.08840923	Eh
Virial Ratio	2.00624019

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61526	0.27867	-0.33659
y	4.78620	-4.57649	0.20971
z	-18.88177	19.44964	0.56787
μ [Debye]			1.76055

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03268562	Eh
Dispersion correction	-0.03587944	Eh
Final Single Point Energy	-1925.82270441	Eh
Nuclear Repulsion	3453.19022718	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027797	-0.394136	1.859659
F	-0.676721	-1.601176	1.736468
F	-0.864668	0.584485	2.339159
F	1.067945	-0.581124	2.787677
O	0.561467	0.052297	0.571248
H	1.383911	-0.445056	0.338819
H	2.605373	-0.055874	-3.039185
H	-3.993858	0.267508	1.562958
H	-0.253285	-4.913576	-1.106486
H	1.201608	3.249183	0.900856
O	2.699576	0.954860	-3.179416
H	1.733015	1.349202	-3.354000
O	3.700404	1.954860	-1.078150
H	4.219751	1.337498	-0.535349
H	3.117570	1.373616	-2.339494
H	3.055063	2.342183	-0.454025
O	-0.370647	-4.151019	-0.535194
H	-1.300388	-4.205257	-0.179487
O	-3.679297	-0.637077	1.730910
H	-2.837199	-0.534818	2.184289
O	1.881677	2.553078	0.917528
H	1.385232	1.718261	0.842582
O	-0.471066	4.044332	0.559829
H	-1.165755	3.826849	1.247461
H	-0.576624	4.967642	0.322998
O	-4.268746	1.966805	0.796106
H	-5.167942	2.300652	0.783996
H	-4.031418	1.742961	-0.145026
O	2.695822	-1.482970	-0.059769
H	2.474158	-2.298957	0.457095
H	3.506672	-1.075920	0.310321
O	4.673371	0.100158	0.873226
H	5.585044	-0.108157	1.085796
H	4.271396	0.524155	1.682809
O	-2.878348	-4.110725	0.243839
H	-3.225205	-3.316732	-0.210007
H	-2.974556	-3.914011	1.179510
O	-2.269334	3.237985	2.242711
H	-1.846357	2.472772	2.645914
H	-3.019191	2.869684	1.735708
O	3.417318	1.238284	2.870559
H	2.725946	0.625351	3.147922
H	2.935371	1.937010	2.396381
O	-1.449716	-0.142077	-3.959380
H	-2.293811	0.239598	-3.700518
H	-1.229582	-0.774131	-3.261730
O	2.348314	-1.513520	-2.707968
H	2.599413	-1.619757	-1.761081
H	1.394684	-1.665879	-2.710462
O	1.752220	-3.577684	1.274443
H	1.339289	-3.173719	2.043128
H	1.009454	-3.861343	0.713540
O	-3.264122	-1.532354	-0.748550
H	-2.315184	-1.541655	-0.950923
H	-3.359523	-1.225070	0.187881
O	-0.812083	1.913743	-1.091148
H	-0.752440	2.756908	-0.592320
H	-0.374453	1.249335	-0.528974
O	-3.450956	1.160628	-1.586061
H	-3.503044	0.198197	-1.432676
H	-2.511274	1.403411	-1.472711
O	0.406225	1.806849	-3.515891
H	-0.202310	1.128700	-3.883840
H	0.010986	1.998395	-2.638863
O	-0.501329	-1.660611	-1.604191
H	-0.401993	-2.589148	-1.293943
H	-0.171315	-1.108668	-0.877208

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406446
B1	O5	1.464278
B1	F2	1.403021
B1	F3	1.408585
O5	H6	0.988836
H7	O11	1.024755
H8	O19	0.972333
H9	O17	0.960022
H10	O21	0.973311
O11	H15	1.027397
O11	H12	1.058407
O13	H16	0.977761
O13	H14	0.972363
O17	H18	0.996939
O19	H20	0.961841
O21	H22	0.974163
O23	H25	0.959027
O23	H24	1.001364
O26	H27	0.959247
O26	H28	0.996072
O29	H30	0.991019
O29	H31	0.979864
O32	H34	0.998390
O32	H33	0.959025
O35	H36	0.978116
O35	H37	0.960954
O38	H39	0.962826
O38	H40	0.977232
O41	H42	0.964683
O41	H43	0.972284
O44	H45	0.961864
O44	H46	0.966782
O47	H48	0.985359
O47	H49	0.965728
O50	H51	0.961549
O50	H52	0.973024
O53	H54	0.970322
O53	H55	0.990166
O56	H57	0.981486
O56	H58	0.974165
O59	H61	0.977136
O59	H60	0.975968
O62	H64	0.980858
O62	H63	0.982643
O65	H66	0.984024
O65	H67	0.970595

Total SCF energy

	Value	Units
Total Energy	-1926.03271464	Eh
Nuclear Repulsion	3453.41652982	Eh
Electronic Energy	-5379.44924446	Eh
One Electron Energy	-9554.06212651	Eh
Two Electron Energy	4174.61288205	Eh
Potential Energy	-3840.11980679	Eh
Kinetic Energy	1914.08709215	Eh
Virial Ratio	2.00624090

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61777	0.27814	-0.33963
y	4.75056	-4.55769	0.19288
z	-18.88916	19.45872	0.56956
μ [Debye]			1.75540

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03271464	Eh
Dispersion correction	-0.03588074	Eh
Final Single Point Energy	-1925.82270096	Eh
Nuclear Repulsion	3453.41652982	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027545	-0.391116	1.860989
F	-0.679317	-1.596787	1.738334
F	-0.862543	0.589415	2.340628
F	1.067630	-0.579572	2.788250
O	0.561328	0.054028	0.571971
H	1.383058	-0.444054	0.339402
H	2.608192	-0.056082	-3.039003
H	-3.995016	0.264785	1.563972
H	-0.253347	-4.912075	-1.106683
H	1.202170	3.248304	0.901167
O	2.701138	0.954768	-3.179883
H	1.734487	1.347517	-3.355517
O	3.699439	1.955806	-1.078622
H	4.219761	1.338601	-0.536560
H	3.117616	1.374811	-2.339574
H	3.053523	2.341308	-0.453911
O	-0.370188	-4.150150	-0.534506
H	-1.299884	-4.204176	-0.177783
O	-3.681984	-0.640480	1.730895
H	-2.839977	-0.540097	2.184682
O	1.881812	2.551734	0.916936
H	1.384637	1.717163	0.842274
O	-0.470792	4.043460	0.559562
H	-1.165736	3.825188	1.247074
H	-0.576106	4.966980	0.323417
O	-4.268209	1.964944	0.797591
H	-5.166876	2.300297	0.786031
H	-4.030761	1.742319	-0.143926
O	2.695020	-1.481031	-0.059098
H	2.472849	-2.296542	0.458585
H	3.505575	-1.073479	0.311164
O	4.674309	0.101547	0.872536
H	5.585341	-0.109441	1.085309
H	4.269830	0.517496	1.684851
O	-2.877746	-4.110848	0.241676
H	-3.224165	-3.315566	-0.210960
H	-2.983786	-3.921692	1.178209
O	-2.267388	3.236306	2.243207
H	-1.843103	2.470666	2.644434
H	-3.017388	2.868175	1.736440
O	3.419279	1.241157	2.869290
H	2.729732	0.627521	3.149538
H	2.935112	1.937490	2.393712
O	-1.451341	-0.142656	-3.959024
H	-2.294453	0.240684	-3.698742
H	-1.230653	-0.774047	-3.260924
O	2.351700	-1.513218	-2.707128
H	2.600376	-1.618767	-1.759802
H	1.398639	-1.667778	-2.713022
O	1.751448	-3.575037	1.274258
H	1.336615	-3.172232	2.042990
H	1.010040	-3.860305	0.712267
O	-3.264120	-1.531641	-0.748918
H	-2.315517	-1.539832	-0.952140
H	-3.359809	-1.222742	0.186923
O	-0.812225	1.912952	-1.091892
H	-0.752281	2.756079	-0.593088
H	-0.374547	1.248751	-0.529352
O	-3.451345	1.161514	-1.585511
H	-3.503416	0.198972	-1.432907
H	-2.511582	1.404426	-1.472266
O	0.406670	1.805058	-3.516771
H	-0.202548	1.127365	-3.884375
H	0.011866	1.996967	-2.639671
O	-0.502771	-1.660584	-1.604718
H	-0.402055	-2.588951	-1.294237
H	-0.171413	-1.108383	-0.878627

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406096
B1	O5	1.464461
B1	F2	1.402976
B1	F3	1.408457
O5	H6	0.988643
H7	O11	1.024843
H8	O19	0.972295
H9	O17	0.959983
H10	O21	0.973330
O11	H15	1.027623
O11	H12	1.058071
O13	H16	0.977795
O13	H14	0.972372
O17	H18	0.997249
O19	H20	0.961756
O21	H22	0.974303
O23	H25	0.959033
O23	H24	1.001630
O26	H27	0.959269
O26	H28	0.996192
O29	H30	0.991168
O29	H31	0.979894
O32	H34	0.998235
O32	H33	0.959045
O35	H36	0.978447
O35	H37	0.961311
O38	H39	0.962915
O38	H40	0.977156
O41	H42	0.964657
O41	H43	0.972354
O44	H45	0.962047
O44	H46	0.966800
O47	H48	0.985092
O47	H49	0.965530
O50	H51	0.961918
O50	H52	0.973087
O53	H54	0.970162
O53	H55	0.990138
O56	H57	0.981459
O56	H58	0.974257
O59	H61	0.977233
O59	H60	0.975954
O62	H64	0.980818
O62	H63	0.982623
O65	H66	0.984077
O65	H67	0.970532

Total SCF energy

	Value	Units
Total Energy	-1926.03270998	Eh
Nuclear Repulsion	3453.47236991	Eh
Electronic Energy	-5379.50507990	Eh
One Electron Energy	-9554.18102508	Eh
Two Electron Energy	4174.67594519	Eh
Potential Energy	-3840.12006426	Eh
Kinetic Energy	1914.08735428	Eh
Virial Ratio	2.00624076

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62154	0.27795	-0.34360
y	4.70306	-4.53131	0.17175
z	-18.89930	19.47191	0.57261
μ [Debye]			1.75261

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03270998	Eh
Dispersion correction	-0.03588167	Eh
Final Single Point Energy	-1925.82270094	Eh
Nuclear Repulsion	3453.47236991	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027677	-0.389177	1.862309
F	-0.680831	-1.594031	1.740607
F	-0.861349	0.591630	2.342867
F	1.068390	-0.578413	2.788580
O	0.560370	0.055822	0.572639
H	1.382158	-0.442278	0.339152
H	2.611123	-0.056215	-3.037819
H	-3.995065	0.262829	1.564944
H	-0.253366	-4.910548	-1.106140
H	1.202936	3.247396	0.900476
O	2.702826	0.954624	-3.180079
H	1.736029	1.345383	-3.357150
O	3.699080	1.956714	-1.078859
H	4.219448	1.338821	-0.537907
H	3.117410	1.376215	-2.339352
H	3.052390	2.340523	-0.453554
O	-0.371501	-4.149694	-0.532757
H	-1.302152	-4.204478	-0.178883
O	-3.684307	-0.643495	1.730898
H	-2.842303	-0.546056	2.185488
O	1.881961	2.550249	0.917121
H	1.384103	1.716021	0.840830
O	-0.470078	4.042580	0.559248
H	-1.164874	3.824167	1.246903
H	-0.575348	4.966181	0.323600
O	-4.267591	1.963171	0.799117
H	-5.165788	2.299619	0.788030
H	-4.030425	1.741529	-0.142718
O	2.693895	-1.479704	-0.057924
H	2.471375	-2.295640	0.459205
H	3.504506	-1.072390	0.312799
O	4.674871	0.101311	0.872257
H	5.585517	-0.111291	1.084702
H	4.271703	0.519231	1.684294
O	-2.880103	-4.112026	0.239010
H	-3.222120	-3.314576	-0.212487
H	-2.990743	-3.927022	1.175214
O	-2.265435	3.235421	2.242921
H	-1.840313	2.470089	2.643817
H	-3.016227	2.866608	1.737778
O	3.420657	1.242995	2.868228
H	2.731604	0.629968	3.150917
H	2.935518	1.938399	2.392114
O	-1.452954	-0.142751	-3.958736
H	-2.295188	0.241224	-3.697354
H	-1.231315	-0.773537	-3.260281
O	2.355275	-1.513655	-2.707235
H	2.601553	-1.616114	-1.758519
H	1.402222	-1.667969	-2.715601
O	1.749796	-3.573436	1.274841
H	1.334852	-3.169475	2.042291
H	1.008553	-3.857283	0.711872
O	-3.264753	-1.532407	-0.749228
H	-2.316125	-1.538573	-0.953378
H	-3.360424	-1.222434	0.186275
O	-0.812009	1.912684	-1.092873
H	-0.753727	2.755505	-0.593311
H	-0.375111	1.248416	-0.529745
O	-3.451388	1.162182	-1.584788
H	-3.503131	0.199638	-1.431886
H	-2.511639	1.405277	-1.471675
O	0.407383	1.803448	-3.517822
H	-0.201835	1.125515	-3.884879
H	0.012872	1.995476	-2.640706
O	-0.503810	-1.661155	-1.604804
H	-0.401101	-2.588640	-1.292651
H	-0.171234	-1.107208	-0.880681

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406013
B1	O5	1.464594
B1	F2	1.403021
B1	F3	1.408292
O5	H6	0.988916
H7	O11	1.024911
H8	O19	0.972386
H9	O17	0.960012
H10	O21	0.973327
O11	H15	1.027833
O11	H12	1.057707
O13	H16	0.978020
O13	H14	0.972216
O17	H18	0.997166
O19	H20	0.961830
O21	H22	0.974484
O23	H25	0.958984
O23	H24	1.001656
O26	H27	0.959207
O26	H28	0.996206
O29	H30	0.991307
O29	H31	0.980016
O32	H34	0.998301
O32	H33	0.958962
O35	H36	0.978137
O35	H37	0.960701
O38	H39	0.962902
O38	H40	0.977180
O41	H42	0.964629
O41	H43	0.972436
O44	H45	0.961829
O44	H46	0.966879
O47	H48	0.985501
O47	H49	0.965501
O50	H51	0.961427
O50	H52	0.973111
O53	H54	0.970366
O53	H55	0.990153
O56	H57	0.981482
O56	H58	0.974292
O59	H61	0.977250
O59	H60	0.975985
O62	H64	0.980738
O62	H63	0.982584
O65	H66	0.983980
O65	H67	0.970473

Total SCF energy

	Value	Units
Total Energy	-1926.03267987	Eh
Nuclear Repulsion	3453.35323031	Eh
Electronic Energy	-5379.38591018	Eh
One Electron Energy	-9553.92734391	Eh
Two Electron Energy	4174.54143373	Eh
Potential Energy	-3840.12197041	Eh
Kinetic Energy	1914.08929054	Eh
Virial Ratio	2.00623972

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.61934	0.28035	-0.33899
y	4.68802	-4.51447	0.17355
z	-18.91711	19.48736	0.57024
μ [Debye]			1.74297

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03267987	Eh
Dispersion correction	-0.03588103	Eh
Final Single Point Energy	-1925.82269354	Eh
Nuclear Repulsion	3453.35323031	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027574	-0.387409	1.863640
F	-0.681576	-1.592070	1.742695
F	-0.860992	0.593318	2.344769
F	1.069200	-0.577017	2.788821
O	0.559610	0.057403	0.573479
H	1.381761	-0.440604	0.340087
H	2.612566	-0.056154	-3.038461
H	-3.994763	0.260812	1.565845
H	-0.254264	-4.909413	-1.104604
H	1.203037	3.246291	0.899740
O	2.704471	0.954717	-3.180411
H	1.737976	1.345593	-3.356483
O	3.698685	1.957561	-1.079279
H	4.220087	1.340281	-0.538835
H	3.119545	1.375759	-2.339422
H	3.051650	2.340511	-0.453516
O	-0.373078	-4.148206	-0.531778
H	-1.303828	-4.203639	-0.178445
O	-3.685446	-0.646356	1.730357
H	-2.843954	-0.551572	2.186536
O	1.882071	2.549146	0.915925
H	1.383904	1.714726	0.841608
O	-0.469446	4.041798	0.558738
H	-1.163835	3.823473	1.246832
H	-0.574702	4.965489	0.323549
O	-4.266775	1.961501	0.801319
H	-5.164863	2.298151	0.790810
H	-4.030157	1.740741	-0.140817
O	2.692908	-1.477800	-0.057427
H	2.469767	-2.293759	0.459630
H	3.503708	-1.070858	0.313645
O	4.675199	0.101808	0.871620
H	5.585314	-0.112852	1.084117
H	4.272544	0.519255	1.684252
O	-2.883377	-4.113130	0.234212
H	-3.223831	-3.313920	-0.214904
H	-2.997077	-3.932481	1.170438
O	-2.263470	3.234777	2.242896
H	-1.837824	2.469635	2.643603
H	-3.014622	2.865456	1.738596
O	3.422659	1.245935	2.867217
H	2.734260	0.633171	3.152013
H	2.936315	1.939788	2.389900
O	-1.453789	-0.142852	-3.958126
H	-2.295666	0.241494	-3.696711
H	-1.232665	-0.774240	-3.260057
O	2.358607	-1.513740	-2.706604
H	2.602502	-1.615704	-1.756797
H	1.405744	-1.669260	-2.717754
O	1.747319	-3.570889	1.274754
H	1.333414	-3.166607	2.042165
H	1.005280	-3.854993	0.712943
O	-3.264255	-1.533117	-0.750372
H	-2.315094	-1.539231	-0.952993
H	-3.361438	-1.226240	0.186085
O	-0.812128	1.912325	-1.093442
H	-0.753078	2.755698	-0.594811
H	-0.375626	1.248379	-0.529611
O	-3.451452	1.162899	-1.583599
H	-3.503334	0.200226	-1.431608
H	-2.511482	1.405484	-1.471176
O	0.407990	1.801843	-3.518679
H	-0.201187	1.124064	-3.885959
H	0.012673	1.994589	-2.642147
O	-0.502393	-1.660115	-1.605358
H	-0.402969	-2.587803	-1.292772
H	-0.171469	-1.106884	-0.880129

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406021
B1	O5	1.464730
B1	F2	1.403114
B1	F3	1.408141
O5	H6	0.989149
H7	O11	1.024918
H8	O19	0.972469
H9	O17	0.960043
H10	O21	0.973324
O11	H15	1.028020
O11	H12	1.057307
O13	H16	0.978205
O13	H14	0.972098
O17	H18	0.997102
O19	H20	0.961869
O21	H22	0.974654
O23	H25	0.958957
O23	H24	1.001656
O26	H27	0.959169
O26	H28	0.996164
O29	H30	0.991428
O29	H31	0.980149
O32	H34	0.998381
O32	H33	0.958928
O35	H36	0.977932
O35	H37	0.960250
O38	H39	0.962903
O38	H40	0.977213
O41	H42	0.964615
O41	H43	0.972519
O44	H45	0.961674
O44	H46	0.966875
O47	H48	0.985908
O47	H49	0.965535
O50	H51	0.961083
O50	H52	0.973123
O53	H54	0.970566
O53	H55	0.990237
O56	H57	0.981528
O56	H58	0.974302
O59	H61	0.977256
O59	H60	0.975978
O62	H64	0.980681
O62	H63	0.982535
O65	H66	0.983972
O65	H67	0.970326

Total SCF energy

	Value	Units
Total Energy	-1926.03269634	Eh
Nuclear Repulsion	3453.37895327	Eh
Electronic Energy	-5379.41164961	Eh
One Electron Energy	-9553.98958153	Eh
Two Electron Energy	4174.57793192	Eh
Potential Energy	-3840.12310571	Eh
Kinetic Energy	1914.09040937	Eh
Virial Ratio	2.00623914

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62413	0.28252	-0.34161
y	4.66122	-4.49898	0.16224
z	-18.92207	19.49981	0.57774
μ [Debye]			1.75514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03269634	Eh
Dispersion correction	-0.03588024	Eh
Final Single Point Energy	-1925.82268532	Eh
Nuclear Repulsion	3453.37895327	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027414	-0.385369	1.865456
F	-0.682100	-1.590068	1.745136
F	-0.860289	0.595472	2.347436
F	1.070539	-0.575472	2.788881
O	0.558684	0.059081	0.574740
H	1.380782	-0.439148	0.341446
H	2.616076	-0.056067	-3.038381
H	-3.994214	0.257055	1.566897
H	-0.255210	-4.908078	-1.102472
H	1.203358	3.245427	0.898206
O	2.706797	0.954862	-3.180671
H	1.740294	1.344067	-3.357628
O	3.698454	1.958554	-1.079601
H	4.221360	1.341930	-0.539881
H	3.120423	1.376931	-2.339147
H	3.051116	2.340204	-0.453153
O	-0.375448	-4.146501	-0.530407
H	-1.306571	-4.202986	-0.178311
O	-3.686641	-0.650916	1.730418
H	-2.845674	-0.558798	2.187942
O	1.882149	2.547995	0.914642
H	1.383386	1.713657	0.841400
O	-0.468279	4.041283	0.558057
H	-1.162941	3.822672	1.245940
H	-0.573550	4.965112	0.323361
O	-4.265441	1.958809	0.805109
H	-5.163534	2.295536	0.795036
H	-4.028976	1.739503	-0.137398
O	2.691301	-1.475115	-0.057136
H	2.467478	-2.290990	0.459879
H	3.502629	-1.068894	0.313775
O	4.675085	0.101266	0.871514
H	5.584991	-0.114806	1.083638
H	4.274476	0.522593	1.683236
O	-2.888340	-4.115338	0.227186
H	-3.228839	-3.315014	-0.220215
H	-3.007312	-3.939501	1.163799
O	-2.261009	3.234124	2.243381
H	-1.834664	2.468982	2.643462
H	-3.012132	2.864425	1.739301
O	3.425453	1.249975	2.866418
H	2.737757	0.637249	3.152816
H	2.938077	1.941797	2.386997
O	-1.454741	-0.143802	-3.958031
H	-2.295967	0.241916	-3.696336
H	-1.233829	-0.774850	-3.259653
O	2.362920	-1.513595	-2.705267
H	2.603705	-1.615700	-1.754530
H	1.410442	-1.670978	-2.719786
O	1.743916	-3.566973	1.274912
H	1.330856	-3.162739	2.042985
H	1.001161	-3.852197	0.714514
O	-3.264088	-1.535290	-0.750591
H	-2.314984	-1.539980	-0.953371
H	-3.361476	-1.226578	0.185228
O	-0.812732	1.912158	-1.094097
H	-0.751973	2.756073	-0.596560
H	-0.376032	1.248538	-0.529988
O	-3.451905	1.163134	-1.581590
H	-3.503330	0.200234	-1.431423
H	-2.511704	1.405681	-1.470370
O	0.408926	1.799937	-3.519548
H	-0.201165	1.123069	-3.886890
H	0.013686	1.993270	-2.643181
O	-0.502480	-1.659028	-1.604888
H	-0.402775	-2.586735	-1.292520
H	-0.170824	-1.105863	-0.880042

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406045
B1	O5	1.464832
B1	F2	1.403277
B1	F3	1.407967
O5	H6	0.989193
H7	O11	1.024917
H8	O19	0.972498
H9	O17	0.960060
H10	O21	0.973365
O11	H15	1.028295
O11	H12	1.056845
O13	H16	0.978335
O13	H14	0.972087
O17	H18	0.997072
O19	H20	0.961790
O21	H22	0.974807
O23	H25	0.958970
O23	H24	1.001763
O26	H27	0.959196
O26	H28	0.996158
O29	H30	0.991490
O29	H31	0.980226
O32	H34	0.998447
O32	H33	0.958964
O35	H36	0.978072
O35	H37	0.960373
O38	H39	0.962952
O38	H40	0.977220
O41	H42	0.964564
O41	H43	0.972624
O44	H45	0.961730
O44	H46	0.966828
O47	H48	0.986055
O47	H49	0.965502
O50	H51	0.961228
O50	H52	0.973182
O53	H54	0.970536
O53	H55	0.990225
O56	H57	0.981543
O56	H58	0.974329
O59	H61	0.977331
O59	H60	0.975895
O62	H64	0.980618
O62	H63	0.982498
O65	H66	0.983949
O65	H67	0.970252

Total SCF energy

	Value	Units
Total Energy	-1926.03270043	Eh
Nuclear Repulsion	3453.33047230	Eh
Electronic Energy	-5379.36317273	Eh
One Electron Energy	-9553.90506911	Eh
Two Electron Energy	4174.54189638	Eh
Potential Energy	-3840.12161627	Eh
Kinetic Energy	1914.08891584	Eh
Virial Ratio	2.00623993

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.62587	0.28796	-0.33790
y	4.63911	-4.48096	0.15815
z	-18.94157	19.51639	0.57482
μ [Debye]			1.74185

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03270043	Eh
Dispersion correction	-0.03587786	Eh
Final Single Point Energy	-1925.82267527	Eh
Nuclear Repulsion	3453.3304723	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.027970	-0.382554	1.867959
F	-0.682236	-1.587172	1.748916
F	-0.858149	0.598615	2.351436
F	1.073248	-0.573194	2.788891
O	0.557535	0.061385	0.576250
H	1.378993	-0.437427	0.342370
H	2.620947	-0.056067	-3.037905
H	-3.991993	0.252328	1.569353
H	-0.255940	-4.906383	-1.099098
H	1.203925	3.244916	0.896043
O	2.710173	0.954911	-3.180943
H	1.743769	1.342218	-3.358820
O	3.698574	1.960512	-1.080371
H	4.222995	1.344332	-0.541556
H	3.122332	1.378505	-2.338973
H	3.049646	2.339094	-0.453542
O	-0.379549	-4.145012	-0.527476
H	-1.312727	-4.202473	-0.180785
O	-3.687683	-0.657189	1.730100
H	-2.847319	-0.569912	2.189445
O	1.882311	2.546948	0.912591
H	1.382709	1.712869	0.840098
O	-0.466506	4.041079	0.555973
H	-1.159697	3.821466	1.245347
H	-0.571900	4.965429	0.323223
O	-4.262796	1.954991	0.810562
H	-5.161294	2.290908	0.802256
H	-4.028121	1.736223	-0.132475
O	2.689076	-1.471876	-0.056341
H	2.464228	-2.287371	0.460852
H	3.500555	-1.065906	0.314699
O	4.675186	0.101039	0.871072
H	5.584535	-0.117628	1.083249
H	4.276491	0.525669	1.682004
O	-2.897446	-4.119627	0.215954
H	-3.233944	-3.315843	-0.229516
H	-3.024667	-3.950235	1.153180
O	-2.257300	3.233878	2.243670
H	-1.830117	2.469178	2.643876
H	-3.009085	2.863205	1.741352
O	3.429747	1.256607	2.864732
H	2.743395	0.643939	3.154387
H	2.940429	1.945683	2.383160
O	-1.456098	-0.145459	-3.958532
H	-2.296561	0.241862	-3.696184
H	-1.234281	-0.774881	-3.258993
O	2.368642	-1.513469	-2.703405
H	2.605738	-1.612948	-1.751500
H	1.416714	-1.672719	-2.721441
O	1.739250	-3.561870	1.276138
H	1.327052	-3.156697	2.044736
H	0.995786	-3.847149	0.716571
O	-3.264558	-1.536602	-0.752059
H	-2.315270	-1.541880	-0.953237
H	-3.362792	-1.231839	0.184989
O	-0.813103	1.912106	-1.095520
H	-0.752403	2.756117	-0.598250
H	-0.376914	1.248812	-0.530591
O	-3.452294	1.163929	-1.578968
H	-3.504115	0.200831	-1.431565
H	-2.511712	1.405775	-1.468597
O	0.410434	1.797255	-3.521009
H	-0.199915	1.120344	-3.887624
H	0.015488	1.991248	-2.644785
O	-0.502945	-1.658019	-1.603949
H	-0.403126	-2.585420	-1.290806
H	-0.170634	-1.104119	-0.879955

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406082
B1	O5	1.464934
B1	F2	1.403449
B1	F3	1.407711
O5	H6	0.989094
H7	O11	1.024938
H8	O19	0.972453
H9	O17	0.960061
H10	O21	0.973468
O11	H15	1.028698
O11	H12	1.056212
O13	H16	0.978441
O13	H14	0.972120
O17	H18	0.997155
O19	H20	0.961679
O21	H22	0.974959
O23	H25	0.959012
O23	H24	1.001988
O26	H27	0.959275
O26	H28	0.996118
O29	H30	0.991503
O29	H31	0.980296
O32	H34	0.998438
O32	H33	0.959036
O35	H36	0.978644
O35	H37	0.960870
O38	H39	0.963025
O38	H40	0.977191
O41	H42	0.964542
O41	H43	0.972712
O44	H45	0.961885
O44	H46	0.966814
O47	H48	0.986019
O47	H49	0.965325
O50	H51	0.961673
O50	H52	0.973262
O53	H54	0.970386
O53	H55	0.990247
O56	H57	0.981487
O56	H58	0.974353
O59	H61	0.977428
O59	H60	0.975690
O62	H64	0.980502
O62	H63	0.982416
O65	H66	0.983918
O65	H67	0.970259

Total SCF energy

	Value	Units
Total Energy	-1926.03267819	Eh
Nuclear Repulsion	3453.09154629	Eh
Electronic Energy	-5379.12422448	Eh
One Electron Energy	-9553.43413760	Eh
Two Electron Energy	4174.30991312	Eh
Potential Energy	-3840.12036102	Eh
Kinetic Energy	1914.08768283	Eh
Virial Ratio	2.00624057

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.63864	0.30257	-0.33608
y	4.60259	-4.45372	0.14888
z	-18.96018	19.54011	0.57993
μ [Debye]			1.74523

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03267819	Eh
Dispersion correction	-0.03587229	Eh
Final Single Point Energy	-1925.82265827	Eh
Nuclear Repulsion	3453.09154629	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.029238	-0.381477	1.868730
F	-0.681244	-1.586069	1.750902
F	-0.856229	0.599765	2.352856
F	1.075377	-0.571921	2.788802
O	0.557332	0.062114	0.576292
H	1.378470	-0.436848	0.341853
H	2.621804	-0.056059	-3.037821
H	-3.989400	0.249655	1.570974
H	-0.256388	-4.906439	-1.097144
H	1.204346	3.245605	0.893896
O	2.711343	0.954860	-3.180891
H	1.745183	1.342544	-3.358101
O	3.699314	1.961530	-1.080993
H	4.223704	1.345442	-0.542092
H	3.124274	1.378373	-2.339117
H	3.049673	2.339400	-0.454455
O	-0.382402	-4.145184	-0.525905
H	-1.316762	-4.203319	-0.182433
O	-3.686976	-0.660706	1.730395
H	-2.846367	-0.575639	2.189679
O	1.882580	2.547440	0.911128
H	1.382818	1.713379	0.839724
O	-0.465687	4.041600	0.555439
H	-1.159636	3.822209	1.244015
H	-0.570524	4.966022	0.322741
O	-4.261097	1.952364	0.813497
H	-5.159891	2.287504	0.805988
H	-4.026328	1.735633	-0.130002
O	2.688592	-1.471492	-0.055491
H	2.463294	-2.286780	0.461781
H	3.499559	-1.065019	0.316143
O	4.675252	0.101466	0.870754
H	5.584169	-0.118558	1.083297
H	4.277129	0.526966	1.681422
O	-2.903455	-4.122848	0.209216
H	-3.237221	-3.317382	-0.235534
H	-3.033490	-3.954923	1.146118
O	-2.255671	3.234309	2.244064
H	-1.828142	2.470150	2.644901
H	-3.008004	2.862846	1.743124
O	3.431398	1.259996	2.863734
H	2.745569	0.647579	3.155129
H	2.941349	1.948401	2.382031
O	-1.455365	-0.146187	-3.958694
H	-2.296098	0.240913	-3.697053
H	-1.233693	-0.775140	-3.258654
O	2.369947	-1.513362	-2.702581
H	2.606113	-1.611250	-1.750303
H	1.418147	-1.672781	-2.721307
O	1.737281	-3.560480	1.277719
H	1.326057	-3.153980	2.046092
H	0.993098	-3.844622	0.718580
O	-3.265399	-1.538094	-0.752889
H	-2.316216	-1.541818	-0.954769
H	-3.363124	-1.232475	0.183932
O	-0.813293	1.912316	-1.096142
H	-0.752810	2.756503	-0.599148
H	-0.377827	1.249222	-0.530497
O	-3.452982	1.163463	-1.577579
H	-3.504171	0.200393	-1.430238
H	-2.512499	1.406102	-1.468040
O	0.411139	1.796536	-3.521334
H	-0.198585	1.119227	-3.888114
H	0.015349	1.991020	-2.645628
O	-0.502566	-1.657962	-1.603268
H	-0.404171	-2.585143	-1.289161
H	-0.172398	-1.103572	-0.878616

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406132
B1	O5	1.464941
B1	F2	1.403464
B1	F3	1.407574
O5	H6	0.989036
H7	O11	1.024911
H8	O19	0.972436
H9	O17	0.960053
H10	O21	0.973516
O11	H15	1.028814
O11	H12	1.056015
O13	H16	0.978452
O13	H14	0.972092
O17	H18	0.997187
O19	H20	0.961666
O21	H22	0.974945
O23	H25	0.959007
O23	H24	1.001915
O26	H27	0.959274
O26	H28	0.996132
O29	H30	0.991476
O29	H31	0.980306
O32	H34	0.998366
O32	H33	0.959018
O35	H36	0.978763
O35	H37	0.960673
O38	H39	0.963011
O38	H40	0.977205
O41	H42	0.964535
O41	H43	0.972670
O44	H45	0.961839
O44	H46	0.966838
O47	H48	0.985997
O47	H49	0.965240
O50	H51	0.961636
O50	H52	0.973232
O53	H54	0.970421
O53	H55	0.990246
O56	H57	0.981485
O56	H58	0.974309
O59	H61	0.977436
O59	H60	0.975620
O62	H64	0.980477
O62	H63	0.982364
O65	H66	0.983875
O65	H67	0.970299

Total SCF energy

	Value	Units
Total Energy	-1926.03264728	Eh
Nuclear Repulsion	3452.83473002	Eh
Electronic Energy	-5378.86737731	Eh
One Electron Energy	-9552.91645245	Eh
Two Electron Energy	4174.04907515	Eh
Potential Energy	-3840.12180165	Eh
Kinetic Energy	1914.08915437	Eh
Virial Ratio	2.00623978

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.65555	0.31758	-0.33797
y	4.59645	-4.44235	0.15409
z	-18.96860	19.54886	0.58026
μ [Debye]			1.75120

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03264728	Eh
Dispersion correction	-0.03586611	Eh
Final Single Point Energy	-1925.82265349	Eh
Nuclear Repulsion	3452.83473002	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.031534	-0.380830	1.868821
F	-0.678728	-1.585666	1.752732
F	-0.853752	0.600401	2.353018
F	1.078286	-0.570311	2.788484
O	0.557690	0.062060	0.575470
H	1.378737	-0.436768	0.340452
H	2.622051	-0.055908	-3.036297
H	-3.984761	0.247127	1.572589
H	-0.256945	-4.907354	-1.095362
H	1.204226	3.247660	0.891244
O	2.711608	0.954829	-3.180448
H	1.745355	1.341995	-3.358715
O	3.701313	1.962261	-1.081726
H	4.224351	1.345343	-0.542579
H	3.124160	1.379525	-2.339122
H	3.052032	2.341195	-0.455493
O	-0.386138	-4.146391	-0.524471
H	-1.321462	-4.205984	-0.184167
O	-3.683574	-0.663876	1.730859
H	-2.842016	-0.580109	2.188713
O	1.882916	2.549942	0.909102
H	1.383919	1.715514	0.838564
O	-0.465840	4.043307	0.554487
H	-1.158115	3.824411	1.244595
H	-0.570240	4.967854	0.322211
O	-4.258820	1.950154	0.816315
H	-5.158465	2.282920	0.810802
H	-4.025942	1.733142	-0.127580
O	2.689228	-1.472650	-0.054306
H	2.463657	-2.287680	0.463149
H	3.499522	-1.065413	0.317876
O	4.675136	0.102852	0.870678
H	5.583643	-0.118054	1.083753
H	4.276805	0.527508	1.681519
O	-2.910507	-4.126166	0.200978
H	-3.242229	-3.319400	-0.242560
H	-3.042592	-3.958942	1.137297
O	-2.254783	3.236350	2.244642
H	-1.826850	2.473184	2.646812
H	-3.006906	2.863474	1.744458
O	3.431998	1.263280	2.863231
H	2.746109	0.651221	3.155093
H	2.942274	1.951955	2.381810
O	-1.452323	-0.147000	-3.958796
H	-2.294238	0.238508	-3.699195
H	-1.231498	-0.775911	-3.258402
O	2.368556	-1.512965	-2.701901
H	2.605223	-1.611555	-1.749843
H	1.416568	-1.671375	-2.719932
O	1.736146	-3.560637	1.280405
H	1.326238	-3.152771	2.048364
H	0.991006	-3.843650	0.722164
O	-3.267572	-1.538771	-0.754594
H	-2.318435	-1.542256	-0.957035
H	-3.364250	-1.234420	0.182800
O	-0.813933	1.912858	-1.096395
H	-0.753218	2.757384	-0.600093
H	-0.378087	1.250212	-0.530625
O	-3.453906	1.162981	-1.576306
H	-3.505102	0.199828	-1.429158
H	-2.513409	1.405770	-1.468302
O	0.411843	1.797385	-3.520748
H	-0.197475	1.120168	-3.888311
H	0.015562	1.991471	-2.645176
O	-0.503946	-1.658420	-1.601003
H	-0.404943	-2.585498	-1.287012
H	-0.173751	-1.103828	-0.876414

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406191
B1	O5	1.464837
B1	F2	1.403417
B1	F3	1.407477
O5	H6	0.989030
H7	O11	1.024885
H8	O19	0.972466
H9	O17	0.960038
H10	O21	0.973524
O11	H15	1.028783
O11	H12	1.056088
O13	H16	0.978430
O13	H14	0.972027
O17	H18	0.997090
O19	H20	0.961700
O21	H22	0.974804
O23	H25	0.958978
O23	H24	1.001703
O26	H27	0.959231
O26	H28	0.996125
O29	H30	0.991421
O29	H31	0.980274
O32	H34	0.998230
O32	H33	0.958950
O35	H36	0.978589
O35	H37	0.960262
O38	H39	0.962959
O38	H40	0.977195
O41	H42	0.964491
O41	H43	0.972558
O44	H45	0.961681
O44	H46	0.966874
O47	H48	0.985974
O47	H49	0.965246
O50	H51	0.961322
O50	H52	0.973120
O53	H54	0.970492
O53	H55	0.990295
O56	H57	0.981441
O56	H58	0.974247
O59	H61	0.977316
O59	H60	0.975673
O62	H64	0.980477
O62	H63	0.982341
O65	H66	0.983802
O65	H67	0.970376

Total SCF energy

	Value	Units
Total Energy	-1926.03259062	Eh
Nuclear Repulsion	3452.43079201	Eh
Electronic Energy	-5378.46338263	Eh
One Electron Energy	-9552.10898484	Eh
Two Electron Energy	4173.64560221	Eh
Potential Energy	-3840.12437296	Eh
Kinetic Energy	1914.09178234	Eh
Virial Ratio	2.00623837

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67842	0.34198	-0.33644
y	4.58680	-4.43333	0.15346
z	-18.97186	19.55072	0.57886
μ [Debye]			1.74595

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03259062	Eh
Dispersion correction	-0.03585427	Eh
Final Single Point Energy	-1925.82265387	Eh
Nuclear Repulsion	3452.43079201	Eh

JOB |

Atomic coordinates [Å]

67
/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
B	0.031534	-0.380830	1.868821
F	-0.678728	-1.585666	1.752732
F	-0.853752	0.600401	2.353018
F	1.078286	-0.570311	2.788484
O	0.557690	0.062060	0.575470
H	1.378737	-0.436768	0.340452
H	2.622051	-0.055908	-3.036297
H	-3.984761	0.247127	1.572589
H	-0.256945	-4.907354	-1.095362
H	1.204226	3.247660	0.891244
O	2.711608	0.954829	-3.180448
H	1.745355	1.341995	-3.358715
O	3.701313	1.962261	-1.081726
H	4.224351	1.345343	-0.542579
H	3.124160	1.379525	-2.339122
H	3.052032	2.341195	-0.455493
O	-0.386138	-4.146391	-0.524471
H	-1.321462	-4.205984	-0.184167
O	-3.683574	-0.663876	1.730859
H	-2.842016	-0.580109	2.188713
O	1.882916	2.549942	0.909102
H	1.383919	1.715514	0.838564
O	-0.465840	4.043307	0.554487
H	-1.158115	3.824411	1.244595
H	-0.570240	4.967854	0.322211
O	-4.258820	1.950154	0.816315
H	-5.158465	2.282920	0.810802
H	-4.025942	1.733142	-0.127580
O	2.689228	-1.472650	-0.054306
H	2.463657	-2.287680	0.463149
H	3.499522	-1.065413	0.317876
O	4.675136	0.102852	0.870678
H	5.583643	-0.118054	1.083753
H	4.276805	0.527508	1.681519
O	-2.910507	-4.126166	0.200978
H	-3.242229	-3.319400	-0.242560
H	-3.042592	-3.958942	1.137297
O	-2.254783	3.236350	2.244642
H	-1.826850	2.473184	2.646812
H	-3.006906	2.863474	1.744458
O	3.431998	1.263280	2.863231
H	2.746109	0.651221	3.155093
H	2.942274	1.951955	2.381810
O	-1.452323	-0.147000	-3.958796
H	-2.294238	0.238508	-3.699195
H	-1.231498	-0.775911	-3.258402
O	2.368556	-1.512965	-2.701901
H	2.605223	-1.611555	-1.749843
H	1.416568	-1.671375	-2.719932
O	1.736146	-3.560637	1.280405
H	1.326238	-3.152771	2.048364
H	0.991006	-3.843650	0.722164
O	-3.267572	-1.538771	-0.754594
H	-2.318435	-1.542256	-0.957035
H	-3.364250	-1.234420	0.182800
O	-0.813933	1.912858	-1.096395
H	-0.753218	2.757384	-0.600093
H	-0.378087	1.250212	-0.530625
O	-3.453906	1.162981	-1.576306
H	-3.505102	0.199828	-1.429158
H	-2.513409	1.405770	-1.468302
O	0.411843	1.797385	-3.520748
H	-0.197475	1.120168	-3.888311
H	0.015562	1.991471	-2.645176
O	-0.503946	-1.658420	-1.601003
H	-0.404943	-2.585498	-1.287012
H	-0.173751	-1.103828	-0.876414

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
B1	F4	1.406191
B1	O5	1.464837
B1	F2	1.403417
B1	F3	1.407477
O5	H6	0.989030
H7	O11	1.024885
H8	O19	0.972466
H9	O17	0.960038
H10	O21	0.973524
O11	H15	1.028783
O11	H12	1.056088
O13	H16	0.978430
O13	H14	0.972027
O17	H18	0.997090
O19	H20	0.961700
O21	H22	0.974804
O23	H25	0.958978
O23	H24	1.001703
O26	H27	0.959231
O26	H28	0.996125
O29	H30	0.991421
O29	H31	0.980274
O32	H34	0.998230
O32	H33	0.958950
O35	H36	0.978589
O35	H37	0.960262
O38	H39	0.962959
O38	H40	0.977195
O41	H42	0.964491
O41	H43	0.972558
O44	H45	0.961681
O44	H46	0.966874
O47	H48	0.985974
O47	H49	0.965246
O50	H51	0.961322
O50	H52	0.973120
O53	H54	0.970492
O53	H55	0.990295
O56	H57	0.981441
O56	H58	0.974247
O59	H61	0.977316
O59	H60	0.975673
O62	H64	0.980477
O62	H63	0.982341
O65	H66	0.983802
O65	H67	0.970376

Total SCF energy

	Value	Units
Total Energy	-1926.03259867	Eh
Nuclear Repulsion	3452.43079201	Eh
Electronic Energy	-5378.46339068	Eh
One Electron Energy	-9552.10938859	Eh
Two Electron Energy	4173.64599790	Eh
Potential Energy	-3840.12487665	Eh
Kinetic Energy	1914.09227798	Eh
Virial Ratio	2.00623811

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.67842	0.34196	-0.33646
y	4.58680	-4.43327	0.15353
z	-18.97186	19.55071	0.57885
μ [Debye]			1.74598

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1926.03259867	Eh
Dispersion correction	-0.03585427	Eh
Final Single Point Energy	-1925.82266193	Eh
Nuclear Repulsion	3452.43079201	Eh

Report data

This HTML file

Title:	/21H2O/21-agua-BF3/Neutral/gas CONF1_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495613
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H42BF3O21
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