/9H2O/9Agua-BF3/acidity/gas CONF38

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.969185	-1.518209	0.569061
F	-1.469433	-2.444292	1.477648
F	0.331351	-1.923377	0.165861
F	-1.806723	-1.526113	-0.585745
O	-0.872925	-0.182190	1.130323
H	-1.744617	0.258366	1.144756
H	1.311524	2.002361	0.434382
H	-2.869055	1.548414	-0.301543
H	-0.106081	-0.059532	-2.846456
O	1.633283	-0.114286	-1.710515
H	1.331573	-0.879261	-1.199696
O	1.473351	-0.292159	2.749011
H	1.733785	-1.083271	2.271142
H	1.240365	0.646706	-1.212608
H	0.561873	-0.158373	2.438052
O	-3.313307	1.036569	0.408835
H	-3.529790	0.199825	-0.007879
O	0.555539	1.769643	-0.151777
H	0.039305	1.099271	0.348582
O	-1.061898	-0.062924	-2.994996
H	-1.390493	-0.655249	-2.306217
O	-1.873000	2.291851	-1.607591
H	-1.043476	2.436036	-1.130155
H	-1.658452	1.553284	-2.206560
O	2.771372	1.875226	1.435690
H	3.355107	1.436043	0.795124
H	2.437717	1.159987	2.007210
O	4.128111	0.610428	-0.775137
H	3.307673	0.237184	-1.159672
H	4.339007	1.349395	-1.347142

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	F3	1.420607
B1	F4	1.426573
B1	O5	1.452318
B1	F2	1.390470
O5	H6	0.976803
H7	O18	0.984507
H8	O16	0.981826
H9	O20	0.967296
O10	H14	0.990659
O10	H11	0.968066
O12	H13	0.960231
O12	H15	0.972310
O16	H17	0.959508
O18	H19	0.982983
O20	H21	0.966044
O22	H24	0.974821
O22	H23	0.967907
O25	H26	0.971572
O25	H27	0.974437
O28	H29	0.979947
O28	H30	0.957987

Total SCF energy

	Value	Units
Total Energy	-1010.05272514	Eh
Nuclear Repulsion	1067.07244930	Eh
Electronic Energy	-2077.12517444	Eh
One Electron Energy	-3543.20728091	Eh
Two Electron Energy	1466.08210647	Eh
Potential Energy	-2014.03184191	Eh
Kinetic Energy	1003.97911677	Eh
Virial Ratio	2.00604954

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.59507	-9.62571	0.96936
y	17.46151	-17.52840	-0.06690
z	-5.31953	4.67485	-0.64468
μ [Debye]			2.96394

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05272514	Eh
Dispersion correction	-0.01336376	Eh
Final Single Point Energy	-1009.95531324	Eh
Nuclear Repulsion	1067.0724493	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.969710	-1.519487	0.567885
F	-1.468980	-2.443846	1.477571
F	0.328893	-1.926037	0.160731
F	-1.810230	-1.525201	-0.584471
O	-0.869948	-0.182395	1.127592
H	-1.741395	0.257541	1.145676
H	1.312068	2.001241	0.431873
H	-2.872358	1.551286	-0.303559
H	-0.106388	-0.064220	-2.846167
O	1.636259	-0.111924	-1.709821
H	1.331853	-0.876171	-1.199763
O	1.471170	-0.290491	2.742854
H	1.732557	-1.082931	2.267937
H	1.241799	0.650095	-1.214027
H	0.559293	-0.159680	2.432114
O	-3.303174	1.037783	0.413557
H	-3.529694	0.203552	-0.004234
O	0.555519	1.769771	-0.153747
H	0.039984	1.098408	0.346141
O	-1.062899	-0.062927	-2.989373
H	-1.389536	-0.657512	-2.301997
O	-1.871036	2.290313	-1.604426
H	-1.038070	2.432874	-1.132577
H	-1.662911	1.549769	-2.203258
O	2.768654	1.876096	1.435709
H	3.352371	1.436459	0.795300
H	2.431588	1.160338	2.004576
O	4.128782	0.609921	-0.771646
H	3.308790	0.237046	-1.157695
H	4.339238	1.351688	-1.340772

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	F3	1.420362
B1	F4	1.426335
B1	O5	1.452942
B1	F2	1.389690
O5	H6	0.976366
H7	O18	0.984325
H8	O16	0.981602
H9	O20	0.967173
O10	H14	0.991001
O10	H11	0.967934
O12	H13	0.960120
O12	H15	0.972209
O16	H17	0.960105
O18	H19	0.983053
O20	H21	0.965769
O22	H24	0.974844
O22	H23	0.967883
O25	H26	0.971663
O25	H27	0.974440
O28	H29	0.980029
O28	H30	0.958339

Total SCF energy

	Value	Units
Total Energy	-1010.05298400	Eh
Nuclear Repulsion	1067.70154327	Eh
Electronic Energy	-2077.75452727	Eh
One Electron Energy	-3544.48553553	Eh
Two Electron Energy	1466.73100826	Eh
Potential Energy	-2014.03771560	Eh
Kinetic Energy	1003.98473160	Eh
Virial Ratio	2.00604417

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.58961	-9.64550	0.94411
y	17.46111	-17.53648	-0.07537
z	-5.31766	4.66436	-0.65330
μ [Debye]			2.92452

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.052984	Eh
Dispersion correction	-0.01337995	Eh
Final Single Point Energy	-1009.95532748	Eh
Nuclear Repulsion	1067.70154327	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.971635	-1.523483	0.563019
F	-1.467973	-2.441501	1.477740
F	0.321365	-1.935477	0.145287
F	-1.821289	-1.526564	-0.582037
O	-0.861876	-0.182806	1.116924
H	-1.732390	0.258005	1.140484
H	1.310110	2.000790	0.425791
H	-2.856527	1.560891	-0.286144
H	-0.110834	-0.069037	-2.840755
O	1.644998	-0.107306	-1.709006
H	1.336578	-0.869048	-1.198158
O	1.462349	-0.286541	2.726490
H	1.730313	-1.079651	2.256707
H	1.246745	0.657732	-1.218912
H	0.552120	-0.160604	2.408312
O	-3.288074	1.044850	0.428390
H	-3.521391	0.215946	0.001356
O	0.556058	1.770084	-0.163042
H	0.038997	1.097565	0.334573
O	-1.067927	-0.071667	-2.977934
H	-1.387859	-0.663308	-2.285446
O	-1.869118	2.282263	-1.600879
H	-1.033168	2.423283	-1.133368
H	-1.667201	1.537383	-2.196479
O	2.757964	1.877280	1.434839
H	3.345400	1.436722	0.798128
H	2.414319	1.160347	1.998884
O	4.130271	0.609216	-0.760205
H	3.311554	0.237911	-1.151396
H	4.340573	1.358099	-1.321192

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	F3	1.419890
B1	F4	1.425859
B1	O5	1.454741
B1	F2	1.387740
O5	H6	0.976045
H7	O18	0.984146
H8	O16	0.981371
H9	O20	0.966877
O10	H14	0.992008
O10	H11	0.967646
O12	H13	0.959961
O12	H15	0.972427
O16	H17	0.961185
O18	H19	0.983491
O20	H21	0.965368
O22	H24	0.974862
O22	H23	0.968125
O25	H26	0.971892
O25	H27	0.974798
O28	H29	0.980406
O28	H30	0.959041

Total SCF energy

	Value	Units
Total Energy	-1010.05358218	Eh
Nuclear Repulsion	1069.08598978	Eh
Electronic Energy	-2079.13957196	Eh
One Electron Energy	-3547.22549056	Eh
Two Electron Energy	1468.08591860	Eh
Potential Energy	-2014.04874374	Eh
Kinetic Energy	1003.99516156	Eh
Virial Ratio	2.00603431

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.62424	-9.69536	0.92887
y	17.49550	-17.57108	-0.07558
z	-5.27872	4.62893	-0.64979
μ [Debye]			2.88776

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05358218	Eh
Dispersion correction	-0.01343066	Eh
Final Single Point Energy	-1009.95533559	Eh
Nuclear Repulsion	1069.08598978	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.972591	-1.525913	0.558093
F	-1.465601	-2.440767	1.477070
F	0.317319	-1.940682	0.133787
F	-1.829729	-1.528897	-0.581488
O	-0.857487	-0.184080	1.110063
H	-1.727933	0.258419	1.137319
H	1.308287	2.005250	0.420082
H	-2.849835	1.562706	-0.281729
H	-0.114753	-0.073078	-2.836677
O	1.649521	-0.105430	-1.710531
H	1.342846	-0.867927	-1.199743
O	1.456084	-0.284528	2.718063
H	1.730864	-1.076707	2.250457
H	1.251160	0.659076	-1.219288
H	0.547169	-0.161615	2.392494
O	-3.280650	1.052070	0.437819
H	-3.518565	0.222653	0.015238
O	0.555439	1.770481	-0.169595
H	0.042523	1.094201	0.327655
O	-1.072284	-0.077698	-2.970209
H	-1.389676	-0.669813	-2.276284
O	-1.867715	2.279374	-1.598605
H	-1.030270	2.423823	-1.134420
H	-1.665066	1.534316	-2.193961
O	2.748752	1.877843	1.434278
H	3.341072	1.437371	0.801903
H	2.406429	1.160626	1.999529
O	4.130461	0.610762	-0.751583
H	3.312916	0.240170	-1.146628
H	4.343740	1.359376	-1.311146

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	F3	1.419837
B1	F4	1.425952
B1	O5	1.455485
B1	F2	1.387276
O5	H6	0.976844
H7	O18	0.984691
H8	O16	0.981886
H9	O20	0.966808
O10	H14	0.992210
O10	H11	0.967655
O12	H13	0.960056
O12	H15	0.973257
O16	H17	0.960787
O18	H19	0.983715
O20	H21	0.965852
O22	H24	0.975001
O22	H23	0.968322
O25	H26	0.971986
O25	H27	0.975240
O28	H29	0.980703
O28	H30	0.958656

Total SCF energy

	Value	Units
Total Energy	-1010.05386104	Eh
Nuclear Repulsion	1069.71716870	Eh
Electronic Energy	-2079.77102975	Eh
One Electron Energy	-3548.48924017	Eh
Two Electron Energy	1468.71821042	Eh
Potential Energy	-2014.04628672	Eh
Kinetic Energy	1003.99242568	Eh
Virial Ratio	2.00603733

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.65959	-9.71969	0.93990
y	17.51436	-17.59156	-0.07720
z	-5.24180	4.59386	-0.64794
μ [Debye]			2.90832

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05386104	Eh
Dispersion correction	-0.01345243	Eh
Final Single Point Energy	-1009.95533631	Eh
Nuclear Repulsion	1069.7171687	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.973275	-1.529260	0.550613
F	-1.461010	-2.440640	1.475977
F	0.311855	-1.948125	0.115662
F	-1.842792	-1.531825	-0.579964
O	-0.849657	-0.186542	1.100287
H	-1.719010	0.260676	1.133292
H	1.306118	2.008288	0.417145
H	-2.839692	1.565418	-0.275460
H	-0.119836	-0.080700	-2.829578
O	1.659456	-0.104923	-1.713072
H	1.351117	-0.869747	-1.206573
O	1.448003	-0.282130	2.707495
H	1.733180	-1.073887	2.244909
H	1.253862	0.657484	-1.224156
H	0.540470	-0.165335	2.371807
O	-3.268233	1.061038	0.451484
H	-3.520449	0.233820	0.033934
O	0.558310	1.771213	-0.179610
H	0.042446	1.094764	0.314950
O	-1.077586	-0.086494	-2.960719
H	-1.395487	-0.676646	-2.264239
O	-1.866930	2.278544	-1.597516
H	-1.028118	2.424203	-1.135573
H	-1.666261	1.528673	-2.188199
O	2.738772	1.881575	1.435830
H	3.334330	1.439570	0.807523
H	2.392387	1.164246	1.999793
O	4.132749	0.613507	-0.738349
H	3.317200	0.243829	-1.138877
H	4.350479	1.360811	-1.296866

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	F3	1.419926
B1	F4	1.426279
B1	O5	1.456130
B1	F2	1.387371
O5	H6	0.978196
H7	O18	0.985666
H8	O16	0.983104
H9	O20	0.966704
O10	H14	0.992376
O10	H11	0.967765
O12	H13	0.960308
O12	H15	0.974651
O16	H17	0.960339
O18	H19	0.984017
O20	H21	0.966657
O22	H24	0.975439
O22	H23	0.968614
O25	H26	0.972022
O25	H27	0.976011
O28	H29	0.980920
O28	H30	0.958024

Total SCF energy

	Value	Units
Total Energy	-1010.05405727	Eh
Nuclear Repulsion	1070.20546090	Eh
Electronic Energy	-2080.25951817	Eh
One Electron Energy	-3549.46340693	Eh
Two Electron Energy	1469.20388876	Eh
Potential Energy	-2014.03947348	Eh
Kinetic Energy	1003.98541621	Eh
Virial Ratio	2.00604455

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.67854	-9.75536	0.92318
y	17.53885	-17.62056	-0.08171
z	-5.18538	4.53872	-0.64666
μ [Debye]			2.87247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05405727	Eh
Dispersion correction	-0.01347298	Eh
Final Single Point Energy	-1009.95531476	Eh
Nuclear Repulsion	1070.2054609	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.973934	-1.531006	0.547627
F	-1.458923	-2.442863	1.474691
F	0.309280	-1.950378	0.107609
F	-1.848717	-1.533027	-0.578892
O	-0.847732	-0.188619	1.096798
H	-1.715953	0.261077	1.131758
H	1.307732	2.008060	0.412026
H	-2.834922	1.568216	-0.269849
H	-0.122379	-0.085432	-2.827852
O	1.662858	-0.106640	-1.716883
H	1.355060	-0.871030	-1.209498
O	1.444759	-0.281597	2.705521
H	1.735534	-1.073080	2.246010
H	1.261323	0.656879	-1.226798
H	0.538247	-0.168493	2.364701
O	-3.262969	1.064031	0.457827
H	-3.524834	0.239872	0.040121
O	0.559229	1.770830	-0.184210
H	0.044951	1.093862	0.310950
O	-1.080399	-0.089074	-2.956712
H	-1.399192	-0.679349	-2.260617
O	-1.869055	2.278126	-1.596955
H	-1.028992	2.426252	-1.137802
H	-1.668145	1.528234	-2.187477
O	2.734052	1.885270	1.438485
H	3.331246	1.445399	0.810207
H	2.386856	1.165983	1.999676
O	4.133567	0.614077	-0.732155
H	3.319262	0.245254	-1.135857
H	4.354571	1.360586	-1.290510

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	F3	1.419904
B1	F4	1.426287
B1	O5	1.455857
B1	F2	1.387856
O5	H6	0.978395
H7	O18	0.985917
H8	O16	0.983331
H9	O20	0.966654
O10	H14	0.992157
O10	H11	0.967714
O12	H13	0.960284
O12	H15	0.975046
O16	H17	0.960359
O18	H19	0.983845
O20	H21	0.966748
O22	H24	0.975407
O22	H23	0.968746
O25	H26	0.972039
O25	H27	0.976143
O28	H29	0.980866
O28	H30	0.958060

Total SCF energy

	Value	Units
Total Energy	-1010.05403191	Eh
Nuclear Repulsion	1070.17590635	Eh
Electronic Energy	-2080.22993825	Eh
One Electron Energy	-3549.41402215	Eh
Two Electron Energy	1469.18408389	Eh
Potential Energy	-2014.03586478	Eh
Kinetic Energy	1003.98183287	Eh
Virial Ratio	2.00604812

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.69928	-9.77101	0.92827
y	17.55787	-17.63281	-0.07495
z	-5.16543	4.51281	-0.65262
μ [Debye]			2.89053

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05403191	Eh
Dispersion correction	-0.01347144	Eh
Final Single Point Energy	-1009.95530653	Eh
Nuclear Repulsion	1070.17590635	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.974504	-1.533116	0.545385
F	-1.455881	-2.448846	1.472050
F	0.307984	-1.950044	0.101500
F	-1.852716	-1.535301	-0.577931
O	-0.849043	-0.192174	1.094905
H	-1.715862	0.259001	1.129531
H	1.309299	2.007645	0.408789
H	-2.833810	1.571874	-0.265981
H	-0.126159	-0.087796	-2.827896
O	1.668727	-0.111047	-1.721163
H	1.358036	-0.874884	-1.214939
O	1.443565	-0.280629	2.706915
H	1.738915	-1.073548	2.253580
H	1.263463	0.652999	-1.236022
H	0.537727	-0.173040	2.363368
O	-3.258527	1.067959	0.463231
H	-3.531904	0.246388	0.047954
O	0.562259	1.769737	-0.188566
H	0.049736	1.091659	0.305761
O	-1.084205	-0.089472	-2.955632
H	-1.404193	-0.679225	-2.260192
O	-1.873793	2.279366	-1.597193
H	-1.032014	2.430120	-1.142330
H	-1.673209	1.529979	-2.188041
O	2.730495	1.891097	1.441723
H	3.331867	1.452728	0.816462
H	2.384180	1.171694	2.002743
O	4.135786	0.616228	-0.725407
H	3.325606	0.243210	-1.132576
H	4.360539	1.358874	-1.288093

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	F3	1.419732
B1	F4	1.425868
B1	O5	1.454592
B1	F2	1.388882
O5	H6	0.977821
H7	O18	0.985648
H8	O16	0.982886
H9	O20	0.966525
O10	H14	0.991649
O10	H11	0.967594
O12	H13	0.959930
O12	H15	0.974752
O16	H17	0.960296
O18	H19	0.983275
O20	H21	0.966353
O22	H24	0.975149
O22	H23	0.968617
O25	H26	0.971991
O25	H27	0.975817
O28	H29	0.980470
O28	H30	0.958464

Total SCF energy

	Value	Units
Total Energy	-1010.05378045	Eh
Nuclear Repulsion	1069.65239661	Eh
Electronic Energy	-2079.70617705	Eh
One Electron Energy	-3548.39402926	Eh
Two Electron Energy	1468.68785221	Eh
Potential Energy	-2014.04031832	Eh
Kinetic Energy	1003.98653788	Eh
Virial Ratio	2.00604315

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.70529	-9.77617	0.92912
y	17.57704	-17.64519	-0.06815
z	-5.15061	4.48842	-0.66219
μ [Debye]			2.90522

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05378045	Eh
Dispersion correction	-0.01344936	Eh
Final Single Point Energy	-1009.95530742	Eh
Nuclear Repulsion	1069.65239661	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.974614	-1.534855	0.543788
F	-1.454407	-2.451568	1.470572
F	0.307392	-1.951647	0.098247
F	-1.854445	-1.536902	-0.578064
O	-0.848250	-0.194792	1.093805
H	-1.714375	0.257543	1.127569
H	1.307412	2.007208	0.409784
H	-2.835602	1.572396	-0.267223
H	-0.128947	-0.087841	-2.830787
O	1.671278	-0.113957	-1.724655
H	1.359303	-0.876046	-1.216666
O	1.442594	-0.280217	2.709438
H	1.739611	-1.072743	2.256875
H	1.270905	0.651601	-1.238946
H	0.538414	-0.171588	2.362688
O	-3.255873	1.071024	0.466058
H	-3.533848	0.249314	0.054655
O	0.564550	1.768516	-0.192245
H	0.048197	1.092515	0.300376
O	-1.087292	-0.088351	-2.955540
H	-1.405436	-0.678084	-2.259356
O	-1.875516	2.282333	-1.598046
H	-1.034072	2.429798	-1.142273
H	-1.678284	1.529351	-2.185604
O	2.730164	1.893401	1.442537
H	3.330924	1.452492	0.818843
H	2.381912	1.175911	2.004592
O	4.139596	0.616131	-0.723485
H	3.328469	0.242289	-1.127427
H	4.362601	1.358227	-1.287580

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	F3	1.419775
B1	F4	1.425713
B1	O5	1.454048
B1	F2	1.389062
O5	H6	0.977711
H7	O18	0.985524
H8	O16	0.982702
H9	O20	0.966431
O10	H14	0.991106
O10	H11	0.967554
O12	H13	0.959755
O12	H15	0.974463
O16	H17	0.960068
O18	H19	0.982992
O20	H21	0.966267
O22	H24	0.975247
O22	H23	0.968247
O25	H26	0.971755
O25	H27	0.975693
O28	H29	0.980232
O28	H30	0.958458

Total SCF energy

	Value	Units
Total Energy	-1010.05359451	Eh
Nuclear Repulsion	1069.22445853	Eh
Electronic Energy	-2079.27805304	Eh
One Electron Energy	-3547.52596310	Eh
Two Electron Energy	1468.24791006	Eh
Potential Energy	-2014.04409249	Eh
Kinetic Energy	1003.99049798	Eh
Virial Ratio	2.00603900

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.69751	-9.77860	0.91891
y	17.59256	-17.65789	-0.06533
z	-5.13154	4.47387	-0.65766
μ [Debye]			2.87705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05359451	Eh
Dispersion correction	-0.01343778	Eh
Final Single Point Energy	-1009.95530422	Eh
Nuclear Repulsion	1069.22445853	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.974455	-1.534997	0.543431
F	-1.454854	-2.450108	1.470882
F	0.307127	-1.953292	0.097586
F	-1.854771	-1.536351	-0.578231
O	-0.846472	-0.194550	1.093251
H	-1.712648	0.258246	1.127645
H	1.307904	2.008162	0.406794
H	-2.835055	1.572285	-0.264839
H	-0.129902	-0.086764	-2.831502
O	1.672055	-0.113105	-1.723173
H	1.358674	-0.875815	-1.216830
O	1.441584	-0.279083	2.708706
H	1.738721	-1.071993	2.256431
H	1.267709	0.651405	-1.238847
H	0.536781	-0.171540	2.362960
O	-3.256312	1.069742	0.467128
H	-3.532343	0.248742	0.053197
O	0.563451	1.769229	-0.193092
H	0.049147	1.092020	0.300140
O	-1.088431	-0.088187	-2.954811
H	-1.404516	-0.679021	-2.258354
O	-1.875544	2.280687	-1.596783
H	-1.033678	2.429923	-1.142087
H	-1.676877	1.529732	-2.186376
O	2.729471	1.892792	1.442644
H	3.330357	1.453114	0.818222
H	2.382281	1.174171	2.003985
O	4.140045	0.615610	-0.722567
H	3.329694	0.241849	-1.128369
H	4.363215	1.358554	-1.285210

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	F3	1.419930
B1	F4	1.425862
B1	O5	1.454469
B1	F2	1.388660
O5	H6	0.977992
H7	O18	0.985476
H8	O16	0.982742
H9	O20	0.966429
O10	H14	0.991233
O10	H11	0.967635
O12	H13	0.959974
O12	H15	0.974564
O16	H17	0.959986
O18	H19	0.983056
O20	H21	0.966461
O22	H24	0.975204
O22	H23	0.968379
O25	H26	0.971743
O25	H27	0.975736
O28	H29	0.980327
O28	H30	0.958299

Total SCF energy

	Value	Units
Total Energy	-1010.05364138	Eh
Nuclear Repulsion	1069.33741950	Eh
Electronic Energy	-2079.39106088	Eh
One Electron Energy	-3547.75466937	Eh
Two Electron Energy	1468.36360849	Eh
Potential Energy	-2014.04328766	Eh
Kinetic Energy	1003.98964628	Eh
Virial Ratio	2.00603990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.70256	-9.78176	0.92080
y	17.59350	-17.65973	-0.06624
z	-5.13525	4.47168	-0.66357
μ [Debye]			2.88982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05364138	Eh
Dispersion correction	-0.01344151	Eh
Final Single Point Energy	-1009.95530449	Eh
Nuclear Repulsion	1069.3374195	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF38_orca
B	-0.974455	-1.534997	0.543431
F	-1.454854	-2.450108	1.470882
F	0.307127	-1.953292	0.097586
F	-1.854771	-1.536351	-0.578231
O	-0.846472	-0.194550	1.093251
H	-1.712648	0.258246	1.127645
H	1.307904	2.008162	0.406794
H	-2.835055	1.572285	-0.264839
H	-0.129902	-0.086764	-2.831502
O	1.672055	-0.113105	-1.723173
H	1.358674	-0.875815	-1.216830
O	1.441584	-0.279083	2.708706
H	1.738721	-1.071993	2.256431
H	1.267709	0.651405	-1.238847
H	0.536781	-0.171540	2.362960
O	-3.256312	1.069742	0.467128
H	-3.532343	0.248742	0.053197
O	0.563451	1.769229	-0.193092
H	0.049147	1.092020	0.300140
O	-1.088431	-0.088187	-2.954811
H	-1.404516	-0.679021	-2.258354
O	-1.875544	2.280687	-1.596783
H	-1.033678	2.429923	-1.142087
H	-1.676877	1.529732	-2.186376
O	2.729471	1.892792	1.442644
H	3.330357	1.453114	0.818222
H	2.382281	1.174171	2.003985
O	4.140045	0.615610	-0.722567
H	3.329694	0.241849	-1.128369
H	4.363215	1.358554	-1.285210

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	F3	1.419930
B1	F4	1.425862
B1	O5	1.454469
B1	F2	1.388660
O5	H6	0.977992
H7	O18	0.985476
H8	O16	0.982742
H9	O20	0.966429
O10	H14	0.991233
O10	H11	0.967635
O12	H13	0.959974
O12	H15	0.974564
O16	H17	0.959986
O18	H19	0.983056
O20	H21	0.966461
O22	H24	0.975204
O22	H23	0.968379
O25	H26	0.971743
O25	H27	0.975736
O28	H29	0.980327
O28	H30	0.958299

Total SCF energy

	Value	Units
Total Energy	-1010.05363813	Eh
Nuclear Repulsion	1069.33741950	Eh
Electronic Energy	-2079.39105763	Eh
One Electron Energy	-3547.75438930	Eh
Two Electron Energy	1468.36333166	Eh
Potential Energy	-2014.04308172	Eh
Kinetic Energy	1003.98944359	Eh
Virial Ratio	2.00604010

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	10.70256	-9.78181	0.92075
y	17.59350	-17.65978	-0.06628
z	-5.13525	4.47175	-0.66350
μ [Debye]			2.88962

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05363813	Eh
Dispersion correction	-0.01344151	Eh
Final Single Point Energy	-1009.95530125	Eh
Nuclear Repulsion	1069.3374195	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497904
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H17BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

GENERAL INFO

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge

Dipole moment

Frontier orbitals

Final results

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges