/9H2O/9Agua-BF3/acidity/gas CONF17

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.145039	-1.937764	0.263794
F	-1.697937	-0.816645	0.922278
F	-1.377978	-3.085838	1.006925
F	-1.774807	-2.066016	-0.995035
O	0.294260	-1.692924	0.094165
H	0.724219	-2.508659	-0.174936
H	0.066988	1.944285	1.230225
H	3.334603	1.740179	-0.229992
H	-1.878273	-0.480986	-2.347370
O	-0.114601	0.953340	2.681378
H	0.748196	0.488051	2.656709
O	3.217537	1.493086	-2.099883
H	2.956458	2.366488	-2.399454
H	-0.738903	0.295631	2.355954
H	2.369443	1.005118	-2.025094
O	3.155325	1.914119	0.710256
H	2.295973	2.356508	0.706145
O	0.182514	2.403222	0.366635
H	0.413202	1.702300	-0.271666
O	-1.670386	0.400324	-2.679633
H	-2.050533	0.998872	-2.003189
O	-2.473713	1.853680	-0.453831
H	-1.625392	2.250021	-0.178525
H	-2.539331	1.064064	0.092550
O	0.796548	0.419741	-1.574493
H	-0.026792	0.444703	-2.116695
H	0.697841	-0.378223	-1.014722
O	2.210115	-0.372681	2.063117
H	1.705050	-0.866488	1.404949
H	2.645420	0.355488	1.578415

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	O5	1.469797
B1	F3	1.387292
B1	F2	1.412871
B1	F4	1.413403
O5	H6	0.960575
H7	O18	0.984762
H8	O16	0.972863
H9	O20	0.964533
O10	H14	0.963449
O10	H11	0.980572
O12	H15	0.981310
O12	H13	0.959550
O16	H17	0.966546
O18	H19	0.975672
O20	H21	0.979973
O22	H24	0.962461
O22	H23	0.975975
O25	H27	0.979711
O25	H26	0.986152
O28	H29	0.965464
O28	H30	0.977065

Total SCF energy

	Value	Units
Total Energy	-1010.05442648	Eh
Nuclear Repulsion	1063.10983412	Eh
Electronic Energy	-2073.16426060	Eh
One Electron Energy	-3534.99328097	Eh
Two Electron Energy	1461.82902037	Eh
Potential Energy	-2014.05543984	Eh
Kinetic Energy	1004.00101336	Eh
Virial Ratio	2.00602929

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.29660	-14.12656	0.17005
y	19.28396	-19.55005	-0.26610
z	-3.84102	2.82415	-1.01687
μ [Debye]			2.70646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05442648	Eh
Dispersion correction	-0.01333303	Eh
Final Single Point Energy	-1009.95772173	Eh
Nuclear Repulsion	1063.10983412	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.144139	-1.937822	0.264370
F	-1.694482	-0.814096	0.921522
F	-1.380834	-3.084434	1.007616
F	-1.774425	-2.065432	-0.993601
O	0.295675	-1.695399	0.093493
H	0.724546	-2.510812	-0.175256
H	0.062756	1.942879	1.229466
H	3.333808	1.738577	-0.226850
H	-1.877404	-0.479902	-2.349018
O	-0.110769	0.954336	2.681332
H	0.751098	0.487496	2.656922
O	3.215305	1.491119	-2.096927
H	2.955905	2.363775	-2.397744
H	-0.735762	0.296729	2.357522
H	2.367011	1.003529	-2.023528
O	3.151162	1.916643	0.712291
H	2.290024	2.355246	0.703707
O	0.185128	2.402502	0.367517
H	0.413281	1.701419	-0.271132
O	-1.668804	0.401264	-2.681273
H	-2.048309	0.999486	-2.004282
O	-2.473126	1.852411	-0.454658
H	-1.625321	2.249666	-0.178970
H	-2.537163	1.062837	0.092176
O	0.795676	0.420723	-1.574393
H	-0.027497	0.448647	-2.116806
H	0.694639	-0.377652	-1.015362
O	2.212071	-0.372022	2.061049
H	1.704865	-0.865502	1.404040
H	2.645081	0.356794	1.575712

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	O5	1.470045
B1	F3	1.386780
B1	F2	1.413325
B1	F4	1.412811
O5	H6	0.959716
H7	O18	0.984472
H8	O16	0.973166
H9	O20	0.964552
O10	H14	0.963284
O10	H11	0.980485
O12	H15	0.981190
O12	H13	0.958805
O16	H17	0.966439
O18	H19	0.975420
O20	H21	0.979903
O22	H24	0.962577
O22	H23	0.976007
O25	H27	0.979861
O25	H26	0.986208
O28	H29	0.965630
O28	H30	0.976843

Total SCF energy

	Value	Units
Total Energy	-1010.05453328	Eh
Nuclear Repulsion	1063.38758582	Eh
Electronic Energy	-2073.44211910	Eh
One Electron Energy	-3535.54459581	Eh
Two Electron Energy	1462.10247672	Eh
Potential Energy	-2014.06309406	Eh
Kinetic Energy	1004.00856078	Eh
Virial Ratio	2.00602183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.28355	-14.12815	0.15540
y	19.27174	-19.54426	-0.27253
z	-3.84750	2.82611	-1.02139
μ [Debye]			2.71587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05453328	Eh
Dispersion correction	-0.01334163	Eh
Final Single Point Energy	-1009.95773199	Eh
Nuclear Repulsion	1063.38758582	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.142491	-1.937466	0.265348
F	-1.684349	-0.807177	0.920822
F	-1.388299	-3.080423	1.009181
F	-1.774427	-2.062227	-0.990608
O	0.298610	-1.701755	0.092163
H	0.725224	-2.516663	-0.176659
H	0.071907	1.941601	1.232052
H	3.329773	1.739506	-0.221040
H	-1.874076	-0.475887	-2.355909
O	-0.104472	0.956516	2.681642
H	0.758819	0.492253	2.655739
O	3.209861	1.483403	-2.091407
H	2.955476	2.356296	-2.391857
H	-0.727054	0.295621	2.360852
H	2.359766	0.999284	-2.016848
O	3.140984	1.919768	0.716862
H	2.276977	2.352793	0.702299
O	0.182201	2.400322	0.368496
H	0.413644	1.701042	-0.270323
O	-1.664803	0.406105	-2.685737
H	-2.046440	1.001281	-2.007424
O	-2.474434	1.847910	-0.456633
H	-1.628988	2.250015	-0.181361
H	-2.530905	1.057485	0.090345
O	0.791460	0.423462	-1.571924
H	-0.028860	0.450762	-2.119006
H	0.689929	-0.377390	-1.016157
O	2.214799	-0.371708	2.055431
H	1.706838	-0.863367	1.397282
H	2.643291	0.361673	1.573143

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	O5	1.470485
B1	F3	1.385662
B1	F2	1.414500
B1	F4	1.411501
O5	H6	0.958300
H7	O18	0.984032
H8	O16	0.973548
H9	O20	0.964620
O10	H14	0.962962
O10	H11	0.980552
O12	H15	0.981118
O12	H13	0.957562
O16	H17	0.966556
O18	H19	0.975012
O20	H21	0.979791
O22	H24	0.962884
O22	H23	0.975829
O25	H27	0.980076
O25	H26	0.986392
O28	H29	0.965874
O28	H30	0.976757

Total SCF energy

	Value	Units
Total Energy	-1010.05475332	Eh
Nuclear Repulsion	1064.12261000	Eh
Electronic Energy	-2074.17736332	Eh
One Electron Energy	-3537.01669264	Eh
Two Electron Energy	1462.83932933	Eh
Potential Energy	-2014.07351872	Eh
Kinetic Energy	1004.01876540	Eh
Virial Ratio	2.00601183

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.28640	-14.12608	0.16032
y	19.24386	-19.52329	-0.27943
z	-3.86164	2.83051	-1.03113
μ [Debye]			2.74587

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05475332	Eh
Dispersion correction	-0.01336183	Eh
Final Single Point Energy	-1009.95771833	Eh
Nuclear Repulsion	1064.12261	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.142541	-1.937280	0.264882
F	-1.681603	-0.806568	0.922068
F	-1.389054	-3.080105	1.008749
F	-1.775102	-2.060178	-0.991049
O	0.298684	-1.703076	0.092069
H	0.725255	-2.518348	-0.177733
H	0.068447	1.942244	1.232346
H	3.326724	1.740749	-0.220861
H	-1.874251	-0.474983	-2.357854
O	-0.101983	0.957284	2.682962
H	0.760627	0.491700	2.655886
O	3.209770	1.481342	-2.090562
H	2.956273	2.354925	-2.391278
H	-0.725837	0.297629	2.361645
H	2.358844	0.998358	-2.014945
O	3.139019	1.920156	0.717145
H	2.275641	2.354843	0.703645
O	0.184585	2.400712	0.369058
H	0.409617	1.699533	-0.270309
O	-1.664320	0.407207	-2.686669
H	-2.046943	1.001986	-2.008332
O	-2.473593	1.847891	-0.457325
H	-1.628322	2.249482	-0.180953
H	-2.530342	1.056711	0.088492
O	0.790933	0.422724	-1.570821
H	-0.029586	0.449351	-2.117908
H	0.691088	-0.378711	-1.015850
O	2.215545	-0.371701	2.054131
H	1.708538	-0.863501	1.395482
H	2.643833	0.362668	1.572595

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	O5	1.470322
B1	F3	1.385697
B1	F2	1.414564
B1	F4	1.411595
O5	H6	0.958866
H7	O18	0.984351
H8	O16	0.973281
H9	O20	0.964598
O10	H14	0.963111
O10	H11	0.980611
O12	H15	0.981360
O12	H13	0.958039
O16	H17	0.966725
O18	H19	0.975234
O20	H21	0.979951
O22	H24	0.962862
O22	H23	0.975777
O25	H27	0.979929
O25	H26	0.986542
O28	H29	0.965786
O28	H30	0.977039

Total SCF energy

	Value	Units
Total Energy	-1010.05479531	Eh
Nuclear Repulsion	1064.19209537	Eh
Electronic Energy	-2074.24689068	Eh
One Electron Energy	-3537.16023668	Eh
Two Electron Energy	1462.91334600	Eh
Potential Energy	-2014.06991775	Eh
Kinetic Energy	1004.01512244	Eh
Virial Ratio	2.00601552

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.27501	-14.12647	0.14854
y	19.23756	-19.51791	-0.28035
z	-3.86362	2.82841	-1.03521
μ [Debye]			2.75210

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05479531	Eh
Dispersion correction	-0.0133635	Eh
Final Single Point Energy	-1009.95772784	Eh
Nuclear Repulsion	1064.19209537	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.142349	-1.935825	0.262715
F	-1.675826	-0.804206	0.922623
F	-1.391100	-3.078714	1.006719
F	-1.776418	-2.054795	-0.993577
O	0.299133	-1.706477	0.090477
H	0.724540	-2.523406	-0.180981
H	0.065303	1.943624	1.233710
H	3.320885	1.738908	-0.219497
H	-1.877752	-0.474153	-2.359448
O	-0.097511	0.958409	2.686293
H	0.763312	0.489239	2.655905
O	3.210363	1.478622	-2.087453
H	2.957794	2.352288	-2.392472
H	-0.724927	0.302039	2.364146
H	2.358168	0.996655	-2.012504
O	3.138414	1.924901	0.717829
H	2.273239	2.357004	0.705959
O	0.182831	2.401358	0.369346
H	0.408915	1.698852	-0.269142
O	-1.664444	0.406932	-2.688732
H	-2.044957	1.004422	-2.011048
O	-2.473942	1.845751	-0.458740
H	-1.630167	2.249227	-0.180757
H	-2.530153	1.053989	0.086112
O	0.790374	0.419770	-1.568632
H	-0.032120	0.448520	-2.113171
H	0.692942	-0.382012	-1.014341
O	2.218628	-0.369242	2.052598
H	1.711656	-0.863806	1.396346
H	2.645086	0.365201	1.568292

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	O5	1.469740
B1	F3	1.386223
B1	F2	1.414439
B1	F4	1.412256
O5	H6	0.960226
H7	O18	0.985118
H8	O16	0.972866
H9	O20	0.964489
O10	H14	0.963458
O10	H11	0.980847
O12	H15	0.981909
O12	H13	0.959229
O16	H17	0.967151
O18	H19	0.975856
O20	H21	0.980327
O22	H24	0.962762
O22	H23	0.975717
O25	H27	0.979585
O25	H26	0.986836
O28	H29	0.965547
O28	H30	0.977663

Total SCF energy

	Value	Units
Total Energy	-1010.05482285	Eh
Nuclear Repulsion	1064.21041796	Eh
Electronic Energy	-2074.26524081	Eh
One Electron Energy	-3537.20034232	Eh
Two Electron Energy	1462.93510151	Eh
Potential Energy	-2014.05946598	Eh
Kinetic Energy	1004.00464313	Eh
Virial Ratio	2.00602605

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25859	-14.12150	0.13709
y	19.21268	-19.49893	-0.28625
z	-3.85273	2.81528	-1.03745
μ [Debye]			2.75762

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05482285	Eh
Dispersion correction	-0.01336416	Eh
Final Single Point Energy	-1009.95772658	Eh
Nuclear Repulsion	1064.21041796	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.141349	-1.935140	0.262100
F	-1.671953	-0.801649	0.921210
F	-1.393724	-3.077321	1.006146
F	-1.776361	-2.052920	-0.993859
O	0.300497	-1.709391	0.089001
H	0.724044	-2.526821	-0.182529
H	0.065111	1.944009	1.235022
H	3.321320	1.743411	-0.219320
H	-1.876950	-0.473000	-2.362139
O	-0.096049	0.959203	2.687533
H	0.765702	0.491685	2.656187
O	3.209235	1.475756	-2.085256
H	2.958270	2.348977	-2.392040
H	-0.722458	0.301704	2.366073
H	2.356422	0.994736	-2.011980
O	3.135318	1.924278	0.718437
H	2.271712	2.359208	0.705690
O	0.182499	2.401209	0.370526
H	0.407102	1.698027	-0.267609
O	-1.663807	0.409006	-2.689128
H	-2.046769	1.004411	-2.011086
O	-2.474428	1.845567	-0.458765
H	-1.630199	2.248357	-0.181223
H	-2.529809	1.052585	0.084473
O	0.789041	0.419690	-1.566975
H	-0.032037	0.446935	-2.113700
H	0.692297	-0.383160	-1.013924
O	2.218775	-0.369260	2.051886
H	1.713332	-0.863507	1.394225
H	2.645120	0.366502	1.569531

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	O5	1.469641
B1	F3	1.386317
B1	F2	1.414485
B1	F4	1.412284
O5	H6	0.959850
H7	O18	0.984970
H8	O16	0.972984
H9	O20	0.964514
O10	H14	0.963343
O10	H11	0.980903
O12	H15	0.981855
O12	H13	0.958965
O16	H17	0.967027
O18	H19	0.975770
O20	H21	0.980259
O22	H24	0.962806
O22	H23	0.975701
O25	H27	0.979690
O25	H26	0.986823
O28	H29	0.965542
O28	H30	0.977641

Total SCF energy

	Value	Units
Total Energy	-1010.05487275	Eh
Nuclear Repulsion	1064.40171700	Eh
Electronic Energy	-2074.45658975	Eh
One Electron Energy	-3537.59650412	Eh
Two Electron Energy	1463.13991436	Eh
Potential Energy	-2014.06135508	Eh
Kinetic Energy	1004.00648232	Eh
Virial Ratio	2.00602425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25745	-14.11423	0.14321
y	19.20148	-19.48687	-0.28539
z	-3.85240	2.80821	-1.04419
μ [Debye]			2.77544

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05487275	Eh
Dispersion correction	-0.01336623	Eh
Final Single Point Energy	-1009.95772767	Eh
Nuclear Repulsion	1064.401717	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.140470	-1.935099	0.261093
F	-1.668651	-0.799948	0.919063
F	-1.396159	-3.076527	1.005205
F	-1.776125	-2.052271	-0.994606
O	0.301579	-1.712269	0.087280
H	0.723289	-2.529943	-0.184059
H	0.066851	1.944566	1.236463
H	3.320038	1.742246	-0.219238
H	-1.875574	-0.471884	-2.363040
O	-0.095146	0.960044	2.688816
H	0.767266	0.493817	2.656956
O	3.208999	1.474311	-2.085032
H	2.955987	2.346028	-2.392503
H	-0.720620	0.301512	2.368243
H	2.357340	0.992135	-2.007661
O	3.135095	1.926557	0.718426
H	2.270501	2.359208	0.705501
O	0.180941	2.400853	0.371429
H	0.405375	1.697330	-0.266009
O	-1.663688	0.410480	-2.689894
H	-2.046849	1.004877	-2.011278
O	-2.475340	1.845496	-0.459155
H	-1.630954	2.247750	-0.181191
H	-2.530843	1.052189	0.083617
O	0.788347	0.419774	-1.566098
H	-0.031877	0.447524	-2.113881
H	0.691045	-0.384252	-1.014443
O	2.219384	-0.367650	2.051464
H	1.715382	-0.862699	1.393201
H	2.644771	0.368938	1.569792

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	O5	1.469479
B1	F3	1.386340
B1	F2	1.414379
B1	F4	1.412291
O5	H6	0.959195
H7	O18	0.984631
H8	O16	0.973339
H9	O20	0.964518
O10	H14	0.963145
O10	H11	0.980886
O12	H15	0.981735
O12	H13	0.958355
O16	H17	0.966890
O18	H19	0.975522
O20	H21	0.980122
O22	H24	0.962818
O22	H23	0.975736
O25	H27	0.979923
O25	H26	0.986714
O28	H29	0.965609
O28	H30	0.977509

Total SCF energy

	Value	Units
Total Energy	-1010.05485954	Eh
Nuclear Repulsion	1064.42191104	Eh
Electronic Energy	-2074.47677058	Eh
One Electron Energy	-3537.63121181	Eh
Two Electron Energy	1463.15444123	Eh
Potential Energy	-2014.06681956	Eh
Kinetic Energy	1004.01196002	Eh
Virial Ratio	2.00601875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25392	-14.10903	0.14489
y	19.18975	-19.48142	-0.29167
z	-3.83923	2.79981	-1.03942
μ [Debye]			2.76864

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05485954	Eh
Dispersion correction	-0.01336643	Eh
Final Single Point Energy	-1009.95772633	Eh
Nuclear Repulsion	1064.42191104	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.140092	-1.935092	0.259645
F	-1.665385	-0.798864	0.917676
F	-1.397991	-3.076120	1.003833
F	-1.776167	-2.050982	-0.996200
O	0.302153	-1.715141	0.085899
H	0.722443	-2.533482	-0.185933
H	0.066001	1.944886	1.237635
H	3.320091	1.744781	-0.219281
H	-1.876331	-0.471146	-2.363290
O	-0.093686	0.960708	2.690935
H	0.768260	0.493693	2.657757
O	3.208668	1.472009	-2.083158
H	2.957045	2.343213	-2.393649
H	-0.720011	0.302897	2.370539
H	2.356358	0.990724	-2.007732
O	3.134426	1.928003	0.718429
H	2.269961	2.360933	0.705359
O	0.178883	2.400591	0.372123
H	0.405737	1.697020	-0.264401
O	-1.663446	0.410825	-2.690556
H	-2.046043	1.006059	-2.012321
O	-2.476304	1.845119	-0.459868
H	-1.632669	2.248170	-0.180681
H	-2.532046	1.052001	0.083108
O	0.788212	0.418534	-1.564537
H	-0.031985	0.447856	-2.112249
H	0.690781	-0.386442	-1.014321
O	2.220544	-0.365994	2.051261
H	1.716976	-0.862042	1.393495
H	2.645495	0.370385	1.568880

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	O5	1.469230
B1	F3	1.386460
B1	F2	1.414196
B1	F4	1.412504
O5	H6	0.959280
H7	O18	0.984642
H8	O16	0.973315
H9	O20	0.964518
O10	H14	0.963147
O10	H11	0.980895
O12	H15	0.981711
O12	H13	0.958496
O16	H17	0.966902
O18	H19	0.975519
O20	H21	0.980146
O22	H24	0.962791
O22	H23	0.975764
O25	H27	0.979907
O25	H26	0.986697
O28	H29	0.965557
O28	H30	0.977512

Total SCF energy

	Value	Units
Total Energy	-1010.05484449	Eh
Nuclear Repulsion	1064.41890226	Eh
Electronic Energy	-2074.47374675	Eh
One Electron Energy	-3537.63414819	Eh
Two Electron Energy	1463.16040144	Eh
Potential Energy	-2014.06618866	Eh
Kinetic Energy	1004.01134417	Eh
Virial Ratio	2.00601935

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25035	-14.10295	0.14740
y	19.18695	-19.47590	-0.28895
z	-3.82939	2.78847	-1.04091
μ [Debye]			2.77129

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05484449	Eh
Dispersion correction	-0.01336365	Eh
Final Single Point Energy	-1009.95772646	Eh
Nuclear Repulsion	1064.41890226	Eh

JOB |

Atomic coordinates [Å]

30
/9H2O/9Agua-BF3/acidity/gas CONF17_orca
B	-1.140092	-1.935092	0.259645
F	-1.665385	-0.798864	0.917676
F	-1.397991	-3.076120	1.003833
F	-1.776167	-2.050982	-0.996200
O	0.302153	-1.715141	0.085899
H	0.722443	-2.533482	-0.185933
H	0.066001	1.944886	1.237635
H	3.320091	1.744781	-0.219281
H	-1.876331	-0.471146	-2.363290
O	-0.093686	0.960708	2.690935
H	0.768260	0.493693	2.657757
O	3.208668	1.472009	-2.083158
H	2.957045	2.343213	-2.393649
H	-0.720011	0.302897	2.370539
H	2.356358	0.990724	-2.007732
O	3.134426	1.928003	0.718429
H	2.269961	2.360933	0.705359
O	0.178883	2.400591	0.372123
H	0.405737	1.697020	-0.264401
O	-1.663446	0.410825	-2.690556
H	-2.046043	1.006059	-2.012321
O	-2.476304	1.845119	-0.459868
H	-1.632669	2.248170	-0.180681
H	-2.532046	1.052001	0.083108
O	0.788212	0.418534	-1.564537
H	-0.031985	0.447856	-2.112249
H	0.690781	-0.386442	-1.014321
O	2.220544	-0.365994	2.051261
H	1.716976	-0.862042	1.393495
H	2.645495	0.370385	1.568880

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	O5	1.469230
B1	F3	1.386460
B1	F2	1.414196
B1	F4	1.412504
O5	H6	0.959280
H7	O18	0.984642
H8	O16	0.973315
H9	O20	0.964518
O10	H14	0.963147
O10	H11	0.980895
O12	H15	0.981711
O12	H13	0.958496
O16	H17	0.966902
O18	H19	0.975519
O20	H21	0.980146
O22	H24	0.962791
O22	H23	0.975764
O25	H27	0.979907
O25	H26	0.986697
O28	H29	0.965557
O28	H30	0.977512

Total SCF energy

	Value	Units
Total Energy	-1010.05484264	Eh
Nuclear Repulsion	1064.41890226	Eh
Electronic Energy	-2074.47374490	Eh
One Electron Energy	-3537.63391261	Eh
Two Electron Energy	1463.16016771	Eh
Potential Energy	-2014.06607039	Eh
Kinetic Energy	1004.01122775	Eh
Virial Ratio	2.00601947

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	14.25035	-14.10290	0.14745
y	19.18695	-19.47593	-0.28897
z	-3.82939	2.78851	-1.04088
μ [Debye]			2.77123

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.05484264	Eh
Dispersion correction	-0.01336365	Eh
Final Single Point Energy	-1009.95772461	Eh
Nuclear Repulsion	1064.41890226	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/acidity/gas CONF17_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497870
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