/9H2O/9Agua-BF3/acidity/gas CONF24

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.570731	-0.988440	0.499666
F	0.610722	-1.044354	1.316042
F	-0.371667	-1.905634	-0.560947
F	-1.644838	-1.400497	1.290730
O	-0.827007	0.343500	0.016080
H	-0.258223	0.591171	-0.748635
H	-1.186230	0.041036	3.493742
H	-0.602911	1.787525	1.131777
H	1.288561	0.274907	-2.207278
O	-3.298846	0.134020	-1.188364
H	-2.488176	0.371372	-0.692993
O	3.191775	0.169382	0.513313
H	2.480128	-0.245650	1.011286
H	-3.576839	-0.676328	-0.756028
H	2.872272	1.088319	0.378600
O	-0.229957	2.462769	1.727831
H	-0.107063	1.969708	2.550232
O	-0.284054	0.267163	3.732528
H	0.226800	-0.249114	3.097472
O	0.582565	0.957757	-2.232486
H	-0.115256	0.579322	-2.794841
O	2.002953	2.609941	0.080091
H	1.277330	2.649684	0.737644
H	1.560284	2.424190	-0.754907
O	-1.567325	-0.671580	-3.268149
H	-1.170247	-1.370875	-2.741565
H	-2.283067	-0.348684	-2.689520
O	2.397614	-1.046019	-1.800389
H	1.748507	-1.651463	-1.429912
H	2.817938	-0.636315	-1.010582

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	1.416253
B1	F4	1.396166
B1	O5	1.439999
B1	F2	1.437159
O5	H6	0.984706
H7	O18	0.960247
H8	O16	0.974848
H9	O20	0.982522
O10	H11	0.979242
O10	H14	0.959614
O12	H13	0.962637
O12	H15	0.982179
O16	H17	0.966724
O18	H19	0.964785
O20	H21	0.972836
O22	H24	0.963162
O22	H23	0.980043
O25	H26	0.961236
O25	H27	0.975377
O28	H30	0.984035
O28	H29	0.961850

Total SCF energy

	Value	Units
Total Energy	-1010.04893284	Eh
Nuclear Repulsion	1081.46698666	Eh
Electronic Energy	-2091.51591950	Eh
One Electron Energy	-3571.82939460	Eh
Two Electron Energy	1480.31347510	Eh
Potential Energy	-2014.05871046	Eh
Kinetic Energy	1004.00977761	Eh
Virial Ratio	2.00601504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.03257	-5.00340	-0.97083
y	11.21387	-12.21832	-1.00445
z	-5.63813	6.02165	0.38352
μ [Debye]			3.68212

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04893284	Eh
Dispersion correction	-0.01350306	Eh
Final Single Point Energy	-1009.95437898	Eh
Nuclear Repulsion	1081.46698666	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571329	-0.988541	0.499780
F	0.610205	-1.044135	1.316017
F	-0.371835	-1.906087	-0.560648
F	-1.645519	-1.400652	1.290932
O	-0.827827	0.343211	0.015829
H	-0.258972	0.590983	-0.748904
H	-1.186153	0.041018	3.493622
H	-0.601921	1.787779	1.131123
H	1.288164	0.275488	-2.206377
O	-3.298992	0.133645	-1.189228
H	-2.488564	0.372007	-0.693807
O	3.191701	0.169482	0.512668
H	2.480919	-0.245198	1.012169
H	-3.577236	-0.675884	-0.755670
H	2.872847	1.089030	0.379753
O	-0.230361	2.462982	1.728198
H	-0.106358	1.969095	2.549928
O	-0.284182	0.266188	3.733857
H	0.227239	-0.247952	3.097368
O	0.581995	0.958205	-2.232910
H	-0.115881	0.578587	-2.794511
O	2.003279	2.610817	0.080008
H	1.278072	2.648076	0.738151
H	1.560421	2.423885	-0.754693
O	-1.567871	-0.673142	-3.268979
H	-1.170088	-1.370781	-2.740641
H	-2.282361	-0.347969	-2.690158
O	2.397592	-1.045786	-1.800985
H	1.748860	-1.651252	-1.429795
H	2.819170	-0.636285	-1.011660

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	1.416403
B1	F4	1.396295
B1	O5	1.439987
B1	F2	1.437135
O5	H6	0.984786
H7	O18	0.960191
H8	O16	0.974913
H9	O20	0.982589
O10	H11	0.979312
O10	H14	0.959546
O12	H13	0.962638
O12	H15	0.982295
O16	H17	0.966717
O18	H19	0.964888
O20	H21	0.972901
O22	H24	0.963220
O22	H23	0.980033
O25	H26	0.961287
O25	H27	0.975329
O28	H30	0.984100
O28	H29	0.961886

Total SCF energy

	Value	Units
Total Energy	-1010.04889314	Eh
Nuclear Repulsion	1081.32915555	Eh
Electronic Energy	-2091.37804869	Eh
One Electron Energy	-3571.54468643	Eh
Two Electron Energy	1480.16663774	Eh
Potential Energy	-2014.05704754	Eh
Kinetic Energy	1004.00815441	Eh
Virial Ratio	2.00601662

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04196	-5.00613	-0.96417
y	11.21753	-12.21929	-1.00177
z	-5.63626	6.02277	0.38651
μ [Debye]			3.66807

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04889314	Eh
Dispersion correction	-0.01350101	Eh
Final Single Point Energy	-1009.95438616	Eh
Nuclear Repulsion	1081.32915555	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571549	-0.988442	0.499844
F	0.609999	-1.043901	1.316042
F	-0.371982	-1.906034	-0.560594
F	-1.645777	-1.400536	1.291001
O	-0.828091	0.343285	0.015851
H	-0.259244	0.591103	-0.748855
H	-1.185991	0.040739	3.494278
H	-0.602522	1.787553	1.131555
H	1.288075	0.275361	-2.206532
O	-3.299101	0.134064	-1.189457
H	-2.488735	0.372103	-0.693801
O	3.192287	0.169432	0.513082
H	2.481033	-0.245125	1.011989
H	-3.577597	-0.675537	-0.756196
H	2.873356	1.088787	0.379044
O	-0.229867	2.462528	1.728199
H	-0.106852	1.969103	2.550336
O	-0.283927	0.266885	3.733239
H	0.227205	-0.248970	3.097920
O	0.581915	0.958103	-2.232716
H	-0.115718	0.578963	-2.794943
O	2.003636	2.610487	0.080274
H	1.278067	2.649157	0.737873
H	1.560951	2.424236	-0.754685
O	-1.567224	-0.672713	-3.268404
H	-1.170282	-1.371408	-2.740813
H	-2.283380	-0.349592	-2.690533
O	2.397849	-1.045528	-1.801003
H	1.749175	-1.651173	-1.429987
H	2.819306	-0.636116	-1.011571

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	1.416450
B1	F4	1.396323
B1	O5	1.439986
B1	F2	1.437119
O5	H6	0.984772
H7	O18	0.960189
H8	O16	0.974909
H9	O20	0.982591
O10	H11	0.979301
O10	H14	0.959546
O12	H13	0.962626
O12	H15	0.982292
O16	H17	0.966701
O18	H19	0.964880
O20	H21	0.972902
O22	H24	0.963232
O22	H23	0.979991
O25	H26	0.961296
O25	H27	0.975306
O28	H30	0.984097
O28	H29	0.961892

Total SCF energy

	Value	Units
Total Energy	-1010.04890413	Eh
Nuclear Repulsion	1081.33820095	Eh
Electronic Energy	-2091.38710508	Eh
One Electron Energy	-3571.57288202	Eh
Two Electron Energy	1480.18577694	Eh
Potential Energy	-2014.05711444	Eh
Kinetic Energy	1004.00821031	Eh
Virial Ratio	2.00601658

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04045	-5.00855	-0.96809
y	11.21452	-12.21853	-1.00401
z	-5.63788	6.02305	0.38517
μ [Debye]			3.67780

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04890413	Eh
Dispersion correction	-0.01349967	Eh
Final Single Point Energy	-1009.95439397	Eh
Nuclear Repulsion	1081.33820095	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571694	-0.988099	0.499810
F	0.609809	-1.043611	1.316023
F	-0.372354	-1.905759	-0.560615
F	-1.645941	-1.400053	1.290986
O	-0.828169	0.343618	0.015794
H	-0.259391	0.591357	-0.748911
H	-1.185975	0.041420	3.493535
H	-0.603064	1.787168	1.132163
H	1.288074	0.275071	-2.207278
O	-3.299421	0.134610	-1.189581
H	-2.488742	0.371963	-0.694177
O	3.193114	0.169753	0.513234
H	2.481663	-0.245290	1.011424
H	-3.577816	-0.675358	-0.756883
H	2.873673	1.088763	0.378591
O	-0.229723	2.462022	1.728437
H	-0.106893	1.968831	2.550728
O	-0.283833	0.265200	3.734543
H	0.227224	-0.248595	3.097580
O	0.581659	0.957513	-2.232937
H	-0.115811	0.578366	-2.795315
O	2.003794	2.610539	0.080574
H	1.278136	2.649961	0.737989
H	1.561114	2.424292	-0.754358
O	-1.567938	-0.674381	-3.268762
H	-1.170019	-1.371461	-2.739802
H	-2.282588	-0.349060	-2.690221
O	2.398078	-1.045352	-1.800827
H	1.749234	-1.650947	-1.430086
H	2.818817	-0.635673	-1.011224

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	1.416452
B1	F4	1.396307
B1	O5	1.439973
B1	F2	1.437092
O5	H6	0.984712
H7	O18	0.960220
H8	O16	0.974861
H9	O20	0.982552
O10	H11	0.979266
O10	H14	0.959573
O12	H13	0.962609
O12	H15	0.982217
O16	H17	0.966689
O18	H19	0.964825
O20	H21	0.972875
O22	H24	0.963206
O22	H23	0.979963
O25	H26	0.961280
O25	H27	0.975330
O28	H30	0.984038
O28	H29	0.961869

Total SCF energy

	Value	Units
Total Energy	-1010.04885381	Eh
Nuclear Repulsion	1081.29012605	Eh
Electronic Energy	-2091.33897986	Eh
One Electron Energy	-3571.46686115	Eh
Two Electron Energy	1480.12788129	Eh
Potential Energy	-2014.05684374	Eh
Kinetic Energy	1004.00798993	Eh
Virial Ratio	2.00601675

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04270	-5.00896	-0.96627
y	11.21603	-12.21402	-0.99799
z	-5.64011	6.02232	0.38220
μ [Debye]			3.66207

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04885381	Eh
Dispersion correction	-0.01349913	Eh
Final Single Point Energy	-1009.9543671	Eh
Nuclear Repulsion	1081.29012605	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571828	-0.987854	0.499732
F	0.609675	-1.043319	1.315927
F	-0.372521	-1.905595	-0.560645
F	-1.646069	-1.399763	1.290926
O	-0.828353	0.343806	0.015582
H	-0.259529	0.591491	-0.749101
H	-1.186032	0.040015	3.494576
H	-0.602293	1.787228	1.131818
H	1.287991	0.275165	-2.207190
O	-3.299471	0.134587	-1.190099
H	-2.488975	0.372345	-0.694578
O	3.193124	0.169985	0.512371
H	2.482590	-0.245151	1.011794
H	-3.578149	-0.674900	-0.756677
H	2.873955	1.089339	0.379584
O	-0.230402	2.462284	1.728763
H	-0.106162	1.968470	2.550477
O	-0.284014	0.266509	3.733490
H	0.227173	-0.249058	3.098086
O	0.581655	0.957655	-2.233220
H	-0.115965	0.578083	-2.795097
O	2.003784	2.611237	0.080573
H	1.278637	2.648550	0.738706
H	1.560801	2.424185	-0.753999
O	-1.567712	-0.674769	-3.268708
H	-1.170249	-1.372197	-2.739867
H	-2.282584	-0.349549	-2.690386
O	2.397778	-1.045350	-1.800965
H	1.749142	-1.650896	-1.429806
H	2.819022	-0.635723	-1.011635

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	1.416464
B1	F4	1.396299
B1	O5	1.439974
B1	F2	1.437080
O5	H6	0.984707
H7	O18	0.960217
H8	O16	0.974857
H9	O20	0.982538
O10	H11	0.979272
O10	H14	0.959576
O12	H13	0.962611
O12	H15	0.982198
O16	H17	0.966696
O18	H19	0.964811
O20	H21	0.972859
O22	H24	0.963189
O22	H23	0.979984
O25	H26	0.961278
O25	H27	0.975329
O28	H30	0.984014
O28	H29	0.961859

Total SCF energy

	Value	Units
Total Energy	-1010.04889981	Eh
Nuclear Repulsion	1081.29076878	Eh
Electronic Energy	-2091.33966859	Eh
One Electron Energy	-3571.47170840	Eh
Two Electron Energy	1480.13203981	Eh
Potential Energy	-2014.05805423	Eh
Kinetic Energy	1004.00915442	Eh
Virial Ratio	2.00601563

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04627	-5.00939	-0.96312
y	11.20913	-12.21390	-1.00477
z	-5.63472	6.02343	0.38871
μ [Debye]			3.67311

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04889981	Eh
Dispersion correction	-0.01349871	Eh
Final Single Point Energy	-1009.95441059	Eh
Nuclear Repulsion	1081.29076878	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571898	-0.987860	0.499687
F	0.609788	-1.043145	1.315637
F	-0.372392	-1.905621	-0.560661
F	-1.645969	-1.399991	1.291036
O	-0.828672	0.343743	0.015498
H	-0.259810	0.591499	-0.749213
H	-1.185940	0.040998	3.493928
H	-0.602008	1.787613	1.131611
H	1.287788	0.275481	-2.206392
O	-3.299434	0.134341	-1.190364
H	-2.489377	0.372801	-0.694392
O	3.192942	0.169490	0.512822
H	2.481772	-0.244536	1.012264
H	-3.578257	-0.674833	-0.756519
H	2.874575	1.089062	0.379128
O	-0.229629	2.462292	1.728767
H	-0.107079	1.968575	2.550800
O	-0.283866	0.264884	3.734993
H	0.227331	-0.248527	3.097739
O	0.581643	0.958195	-2.233162
H	-0.115913	0.578493	-2.795049
O	2.004068	2.610503	0.080617
H	1.278611	2.648594	0.738378
H	1.561210	2.424953	-0.754381
O	-1.566855	-0.673730	-3.268047
H	-1.170514	-1.372909	-2.740640
H	-2.283952	-0.351469	-2.690884
O	2.397755	-1.045214	-1.801100
H	1.749260	-1.650835	-1.429757
H	2.819837	-0.636042	-1.011915

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	1.416484
B1	F4	1.396321
B1	O5	1.439979
B1	F2	1.437085
O5	H6	0.984769
H7	O18	0.960195
H8	O16	0.974912
H9	O20	0.982576
O10	H11	0.979308
O10	H14	0.959545
O12	H13	0.962612
O12	H15	0.982265
O16	H17	0.966702
O18	H19	0.964886
O20	H21	0.972869
O22	H24	0.963210
O22	H23	0.979994
O25	H26	0.961299
O25	H27	0.975293
O28	H30	0.984067
O28	H29	0.961883

Total SCF energy

	Value	Units
Total Energy	-1010.04886788	Eh
Nuclear Repulsion	1081.28099970	Eh
Electronic Energy	-2091.32986758	Eh
One Electron Energy	-3571.45660470	Eh
Two Electron Energy	1480.12673712	Eh
Potential Energy	-2014.05685984	Eh
Kinetic Energy	1004.00799197	Eh
Virial Ratio	2.00601676

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04272	-5.01014	-0.96743
y	11.21188	-12.21313	-1.00125
z	-5.63797	6.02067	0.38270
μ [Debye]			3.67013

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04886788	Eh
Dispersion correction	-0.01349788	Eh
Final Single Point Energy	-1009.95438514	Eh
Nuclear Repulsion	1081.2809997	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571928	-0.987716	0.499720
F	0.609802	-1.042829	1.315626
F	-0.372445	-1.905580	-0.560530
F	-1.645916	-1.399817	1.291180
O	-0.828814	0.343874	0.015535
H	-0.260009	0.591612	-0.749233
H	-1.185947	0.040568	3.494621
H	-0.602655	1.787366	1.132117
H	1.287729	0.275515	-2.206611
O	-3.299948	0.134107	-1.190341
H	-2.489278	0.372247	-0.695218
O	3.193527	0.169500	0.513665
H	2.481442	-0.244724	1.011640
H	-3.578428	-0.675178	-0.756496
H	2.874583	1.088613	0.378240
O	-0.228972	2.461939	1.728578
H	-0.107198	1.968852	2.551091
O	-0.283777	0.265957	3.733902
H	0.227085	-0.249884	3.098361
O	0.581343	0.957997	-2.233104
H	-0.116205	0.578184	-2.794982
O	2.004331	2.610065	0.080725
H	1.278603	2.649576	0.738083
H	1.561615	2.425012	-0.754463
O	-1.567537	-0.674735	-3.268642
H	-1.170117	-1.372339	-2.739972
H	-2.282804	-0.349941	-2.690592
O	2.398068	-1.045013	-1.800946
H	1.749346	-1.650670	-1.430048
H	2.819521	-0.635751	-1.011475

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	1.416474
B1	F4	1.396312
B1	O5	1.439985
B1	F2	1.437089
O5	H6	0.984776
H7	O18	0.960191
H8	O16	0.974912
H9	O20	0.982581
O10	H11	0.979308
O10	H14	0.959539
O12	H13	0.962614
O12	H15	0.982260
O16	H17	0.966691
O18	H19	0.964875
O20	H21	0.972902
O22	H24	0.963214
O22	H23	0.979981
O25	H26	0.961294
O25	H27	0.975315
O28	H30	0.984064
O28	H29	0.961887

Total SCF energy

	Value	Units
Total Energy	-1010.04887398	Eh
Nuclear Repulsion	1081.28110553	Eh
Electronic Energy	-2091.32997951	Eh
One Electron Energy	-3571.45571139	Eh
Two Electron Energy	1480.12573189	Eh
Potential Energy	-2014.05668126	Eh
Kinetic Energy	1004.00780727	Eh
Virial Ratio	2.00601695

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04228	-5.01012	-0.96784
y	11.21147	-12.21149	-1.00002
z	-5.63766	6.02307	0.38541
μ [Debye]			3.67050

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04887398	Eh
Dispersion correction	-0.0134979	Eh
Final Single Point Energy	-1009.95438505	Eh
Nuclear Repulsion	1081.28110553	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571998	-0.987566	0.499706
F	0.609712	-1.042744	1.315623
F	-0.372709	-1.905394	-0.560604
F	-1.645971	-1.399625	1.291186
O	-0.828900	0.344029	0.015556
H	-0.260035	0.591839	-0.749072
H	-1.186112	0.040381	3.494581
H	-0.602528	1.787261	1.132218
H	1.287859	0.275567	-2.207244
O	-3.299914	0.134589	-1.190439
H	-2.489425	0.371873	-0.694709
O	3.193778	0.169983	0.513303
H	2.482306	-0.245201	1.011371
H	-3.578969	-0.674946	-0.757358
H	2.874273	1.089076	0.379402
O	-0.229222	2.461972	1.728678
H	-0.105935	1.968540	2.550768
O	-0.284008	0.265696	3.734260
H	0.227037	-0.249246	3.098196
O	0.581082	0.957618	-2.232976
H	-0.115954	0.578145	-2.795670
O	2.004315	2.610634	0.080506
H	1.279095	2.648903	0.738528
H	1.561242	2.424572	-0.754234
O	-1.567325	-0.674927	-3.268388
H	-1.170015	-1.372460	-2.739574
H	-2.283272	-0.350728	-2.690842
O	2.398053	-1.044806	-1.800885
H	1.749435	-1.650668	-1.430186
H	2.819126	-0.635559	-1.011276

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	1.416468
B1	F4	1.396299
B1	O5	1.439981
B1	F2	1.437082
O5	H6	0.984720
H7	O18	0.960211
H8	O16	0.974862
H9	O20	0.982542
O10	H11	0.979257
O10	H14	0.959572
O12	H13	0.962622
O12	H15	0.982214
O16	H17	0.966699
O18	H19	0.964837
O20	H21	0.972874
O22	H24	0.963184
O22	H23	0.980001
O25	H26	0.961276
O25	H27	0.975318
O28	H30	0.984006
O28	H29	0.961869

Total SCF energy

	Value	Units
Total Energy	-1010.04887036	Eh
Nuclear Repulsion	1081.27767110	Eh
Electronic Energy	-2091.32654146	Eh
One Electron Energy	-3571.44811052	Eh
Two Electron Energy	1480.12156906	Eh
Potential Energy	-2014.05737637	Eh
Kinetic Energy	1004.00850601	Eh
Virial Ratio	2.00601625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04424	-5.01054	-0.96630
y	11.20790	-12.21054	-1.00265
z	-5.63785	6.02212	0.38427
μ [Debye]			3.67174

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04887036	Eh
Dispersion correction	-0.01349777	Eh
Final Single Point Energy	-1009.95438743	Eh
Nuclear Repulsion	1081.2776711	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF24_orca
B	-0.571998	-0.987566	0.499706
F	0.609712	-1.042744	1.315623
F	-0.372709	-1.905394	-0.560604
F	-1.645971	-1.399625	1.291186
O	-0.828900	0.344029	0.015556
H	-0.260035	0.591839	-0.749072
H	-1.186112	0.040381	3.494581
H	-0.602528	1.787261	1.132218
H	1.287859	0.275567	-2.207244
O	-3.299914	0.134589	-1.190439
H	-2.489425	0.371873	-0.694709
O	3.193778	0.169983	0.513303
H	2.482306	-0.245201	1.011371
H	-3.578969	-0.674946	-0.757358
H	2.874273	1.089076	0.379402
O	-0.229222	2.461972	1.728678
H	-0.105935	1.968540	2.550768
O	-0.284008	0.265696	3.734260
H	0.227037	-0.249246	3.098196
O	0.581082	0.957618	-2.232976
H	-0.115954	0.578145	-2.795670
O	2.004315	2.610634	0.080506
H	1.279095	2.648903	0.738528
H	1.561242	2.424572	-0.754234
O	-1.567325	-0.674927	-3.268388
H	-1.170015	-1.372460	-2.739574
H	-2.283272	-0.350728	-2.690842
O	2.398053	-1.044806	-1.800885
H	1.749435	-1.650668	-1.430186
H	2.819126	-0.635559	-1.011276

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	1.416468
B1	F4	1.396299
B1	O5	1.439981
B1	F2	1.437082
O5	H6	0.984720
H7	O18	0.960211
H8	O16	0.974862
H9	O20	0.982542
O10	H11	0.979257
O10	H14	0.959572
O12	H13	0.962622
O12	H15	0.982214
O16	H17	0.966699
O18	H19	0.964837
O20	H21	0.972874
O22	H24	0.963184
O22	H23	0.980001
O25	H26	0.961276
O25	H27	0.975318
O28	H30	0.984006
O28	H29	0.961869

Total SCF energy

	Value	Units
Total Energy	-1010.04886731	Eh
Nuclear Repulsion	1081.27767110	Eh
Electronic Energy	-2091.32653841	Eh
One Electron Energy	-3571.44807476	Eh
Two Electron Energy	1480.12153635	Eh
Potential Energy	-2014.05741260	Eh
Kinetic Energy	1004.00854529	Eh
Virial Ratio	2.00601621

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	4.04424	-5.01061	-0.96637
y	11.20790	-12.21036	-1.00247
z	-5.63785	6.02203	0.38418
μ [Debye]			3.67148

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.04886731	Eh
Dispersion correction	-0.01349777	Eh
Final Single Point Energy	-1009.95438438	Eh
Nuclear Repulsion	1081.2776711	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497886
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 )

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