/9H2O/7H2O-OH-H3O-BF3/gas CONF143

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.516386	-0.394054	1.482295
F	0.069708	0.841308	1.000451
F	0.411429	-0.426285	2.865740
F	-0.350234	-1.394985	0.928354
O	1.879172	-0.672813	1.042272
H	2.490019	-0.626400	1.781138
H	-4.026256	1.908547	0.213802
H	1.663652	-1.824273	-3.514733
O	-3.082685	1.877859	0.379500
H	-2.202289	1.735633	-0.850931
O	2.417317	0.915721	-1.357469
H	2.179180	0.209837	-1.977397
H	-2.939720	1.198761	1.081579
H	2.369340	0.493619	-0.485750
O	1.396219	-1.437181	-2.678878
H	1.676354	-2.063803	-1.959723
O	0.561343	2.774024	-1.267630
H	0.569848	3.017038	-0.335256
H	1.300627	2.106489	-1.355799
O	-2.748520	-0.032443	2.244397
H	-2.137049	0.289636	2.914147
H	-2.258113	-0.749604	1.826788
O	-1.106919	-0.860132	-1.788427
H	-0.946081	-1.128290	-0.872521
H	-0.270981	-1.067356	-2.257660
O	-1.600597	1.610557	-1.665384
H	-0.693533	2.119899	-1.512098
H	-1.401684	0.604457	-1.758356
O	2.035531	-2.871569	-0.568120
H	1.305099	-3.418999	-0.270454
H	2.070618	-2.140487	0.085560

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	F3	1.387795
B1	O5	1.458942
B1	F4	1.435181
B1	F2	1.399219
O5	H6	0.959797
H7	O9	0.958501
H8	O15	0.959174
O9	H13	0.987182
H10	O26	1.020299
O11	H12	0.969171
O11	H14	0.969725
O15	H16	0.994140
O17	H18	0.963561
O17	H19	0.999959
O20	H22	0.963959
O20	H21	0.962391
O23	H24	0.967813
O23	H25	0.980772
O26	H28	1.029780
O26	H27	1.051518
O29	H31	0.981330
O29	H30	0.960112

Total SCF energy

	Value	Units
Total Energy	-1010.55917657	Eh
Nuclear Repulsion	1102.99046307	Eh
Electronic Energy	-2113.54963964	Eh
One Electron Energy	-3599.09242202	Eh
Two Electron Energy	1485.54278238	Eh
Potential Energy	-2014.97729347	Eh
Kinetic Energy	1004.41811690	Eh
Virial Ratio	2.00611405

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85448	1.42624	-0.42824
y	1.92758	-2.58993	-0.66235
z	-14.74705	14.35110	-0.39595
μ [Debye]			2.24323

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55917657	Eh
Dispersion correction	-0.01343815	Eh
Final Single Point Energy	-1010.46297712	Eh
Nuclear Repulsion	1102.99046307	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.515382	-0.393462	1.482960
F	0.068789	0.841820	1.002465
F	0.414608	-0.427170	2.867307
F	-0.351224	-1.396773	0.929806
O	1.878093	-0.671853	1.039586
H	2.490882	-0.621754	1.776337
H	-4.026759	1.905800	0.215243
H	1.666403	-1.822794	-3.516195
O	-3.082502	1.880269	0.379993
H	-2.203689	1.735623	-0.851916
O	2.415083	0.913814	-1.354491
H	2.178147	0.209758	-1.977255
H	-2.935848	1.199896	1.080593
H	2.364805	0.488448	-0.484458
O	1.397403	-1.437591	-2.680283
H	1.681676	-2.062080	-1.960521
O	0.562481	2.774607	-1.268282
H	0.571261	3.015845	-0.336895
H	1.298939	2.103886	-1.356890
O	-2.752810	-0.029067	2.245311
H	-2.138916	0.289693	2.913972
H	-2.264053	-0.745400	1.825410
O	-1.106145	-0.860251	-1.785653
H	-0.945105	-1.130449	-0.870091
H	-0.271376	-1.068709	-2.256389
O	-1.599771	1.610418	-1.664923
H	-0.694401	2.122313	-1.509638
H	-1.398057	0.604129	-1.755636
O	2.036938	-2.871551	-0.570226
H	1.308449	-3.421906	-0.273457
H	2.068496	-2.140805	0.083654

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	F3	1.388419
B1	O5	1.459816
B1	F4	1.436530
B1	F2	1.398657
O5	H6	0.959595
H7	O9	0.958862
H8	O15	0.958901
O9	H13	0.987550
H10	O26	1.020477
O11	H12	0.969365
O11	H14	0.969753
O15	H16	0.994412
O17	H18	0.962161
O17	H19	1.000044
O20	H22	0.963501
O20	H21	0.962071
O23	H24	0.968088
O23	H25	0.980758
O26	H28	1.030308
O26	H27	1.051592
O29	H31	0.981094
O29	H30	0.960031

Total SCF energy

	Value	Units
Total Energy	-1010.55915885	Eh
Nuclear Repulsion	1102.86919508	Eh
Electronic Energy	-2113.42835393	Eh
One Electron Energy	-3598.83236175	Eh
Two Electron Energy	1485.40400783	Eh
Potential Energy	-2014.97580506	Eh
Kinetic Energy	1004.41664621	Eh
Virial Ratio	2.00611550

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.85214	1.42399	-0.42815
y	1.92394	-2.59475	-0.67081
z	-14.76464	14.36501	-0.39963
μ [Debye]			2.26350

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55915885	Eh
Dispersion correction	-0.01344138	Eh
Final Single Point Energy	-1010.46299728	Eh
Nuclear Repulsion	1102.86919508	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.512385	-0.391151	1.484658
F	0.062870	0.843271	1.009589
F	0.422875	-0.429495	2.870823
F	-0.356283	-1.398498	0.934272
O	1.874015	-0.668637	1.030131
H	2.493372	-0.607755	1.760410
H	-4.028141	1.901807	0.214446
H	1.674977	-1.818372	-3.521196
O	-3.083201	1.886775	0.380342
H	-2.199195	1.739447	-0.848635
O	2.407593	0.907601	-1.347122
H	2.173755	0.208362	-1.976826
H	-2.933938	1.209343	1.084162
H	2.349759	0.474724	-0.480610
O	1.404379	-1.437436	-2.684342
H	1.682101	-2.066318	-1.965228
O	0.564804	2.774590	-1.267774
H	0.571657	3.017289	-0.338795
H	1.300397	2.101933	-1.352521
O	-2.760808	-0.020608	2.243833
H	-2.144995	0.289500	2.914397
H	-2.276298	-0.738629	1.823426
O	-1.101583	-0.861488	-1.777901
H	-0.938924	-1.136140	-0.863413
H	-0.268904	-1.068675	-2.252564
O	-1.597972	1.607674	-1.662883
H	-0.691430	2.119361	-1.513460
H	-1.397651	0.599304	-1.747894
O	2.043464	-2.870520	-0.576849
H	1.321665	-3.430714	-0.282143
H	2.066424	-2.141841	0.079121

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	F3	1.389581
B1	O5	1.462063
B1	F4	1.439534
B1	F2	1.396980
O5	H6	0.959488
H7	O9	0.959510
H8	O15	0.958468
O9	H13	0.988209
H10	O26	1.020702
O11	H12	0.969609
O11	H14	0.970345
O15	H16	0.994860
O17	H18	0.960183
O17	H19	1.000373
O20	H22	0.962832
O20	H21	0.961795
O23	H24	0.968597
O23	H25	0.980605
O26	H28	1.031584
O26	H27	1.051651
O29	H31	0.980712
O29	H30	0.960033

Total SCF energy

	Value	Units
Total Energy	-1010.55915405	Eh
Nuclear Repulsion	1102.81841213	Eh
Electronic Energy	-2113.37756618	Eh
One Electron Energy	-3598.71819518	Eh
Two Electron Energy	1485.34062899	Eh
Potential Energy	-2014.96871709	Eh
Kinetic Energy	1004.40956304	Eh
Virial Ratio	2.00612259

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84090	1.40694	-0.43396
y	1.90978	-2.60243	-0.69266
z	-14.80610	14.40504	-0.40106
μ [Debye]			2.31422

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55915405	Eh
Dispersion correction	-0.01345147	Eh
Final Single Point Energy	-1010.46299519	Eh
Nuclear Repulsion	1102.81841213	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.511270	-0.390760	1.485145
F	0.059635	0.843466	1.012912
F	0.425071	-0.430847	2.871136
F	-0.358953	-1.397266	0.935515
O	1.871825	-0.668091	1.026416
H	2.493950	-0.602978	1.754194
H	-4.027752	1.903655	0.213396
H	1.677415	-1.816532	-3.523648
O	-3.083152	1.889347	0.380138
H	-2.201221	1.737559	-0.850065
O	2.404450	0.904729	-1.345321
H	2.172908	0.205897	-1.976244
H	-2.935525	1.213462	1.085742
H	2.343388	0.471150	-0.478983
O	1.403730	-1.438987	-2.686096
H	1.690096	-2.064530	-1.967487
O	0.565575	2.773635	-1.268073
H	0.573324	3.020159	-0.339302
H	1.300757	2.100003	-1.351066
O	-2.762248	-0.018406	2.243299
H	-2.147001	0.289951	2.915471
H	-2.278593	-0.737239	1.822575
O	-1.100361	-0.862454	-1.774658
H	-0.936176	-1.136540	-0.860327
H	-0.268890	-1.069699	-2.251016
O	-1.596947	1.605877	-1.661955
H	-0.692323	2.119735	-1.510169
H	-1.394189	0.597719	-1.745377
O	2.044891	-2.871050	-0.579268
H	1.325006	-3.433653	-0.284527
H	2.067206	-2.142614	0.077103

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	F3	1.389247
B1	O5	1.462346
B1	F4	1.439596
B1	F2	1.396529
O5	H6	0.959656
H7	O9	0.959311
H8	O15	0.958612
O9	H13	0.988176
H10	O26	1.020614
O11	H12	0.969557
O11	H14	0.970701
O15	H16	0.994841
O17	H18	0.960963
O17	H19	1.000580
O20	H22	0.963147
O20	H21	0.961992
O23	H24	0.968546
O23	H25	0.980414
O26	H28	1.031723
O26	H27	1.051396
O29	H31	0.980785
O29	H30	0.960015

Total SCF energy

	Value	Units
Total Energy	-1010.55920977	Eh
Nuclear Repulsion	1102.95049922	Eh
Electronic Energy	-2113.50970900	Eh
One Electron Energy	-3598.99094523	Eh
Two Electron Energy	1485.48123624	Eh
Potential Energy	-2014.96952677	Eh
Kinetic Energy	1004.41031699	Eh
Virial Ratio	2.00612189

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.82226	1.39785	-0.42441
y	1.91471	-2.60435	-0.68964
z	-14.81612	14.41694	-0.39918
μ [Debye]			2.29478

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55920977	Eh
Dispersion correction	-0.01345603	Eh
Final Single Point Energy	-1010.46300764	Eh
Nuclear Repulsion	1102.95049922	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.510420	-0.391175	1.485271
F	0.057591	0.843490	1.015413
F	0.425976	-0.432551	2.870382
F	-0.360437	-1.395613	0.935357
O	1.869900	-0.668141	1.024387
H	2.493800	-0.599440	1.750459
H	-4.027347	1.906641	0.211713
H	1.678894	-1.815269	-3.525756
O	-3.083460	1.891550	0.380340
H	-2.202072	1.735926	-0.850017
O	2.402527	0.903207	-1.343855
H	2.172099	0.205044	-1.975719
H	-2.937530	1.214531	1.084886
H	2.337945	0.469572	-0.477495
O	1.404786	-1.439117	-2.687487
H	1.689626	-2.066673	-1.970352
O	0.565825	2.772815	-1.268300
H	0.575145	3.022833	-0.339146
H	1.299844	2.097488	-1.350894
O	-2.763869	-0.017601	2.244814
H	-2.148786	0.292119	2.916753
H	-2.279359	-0.735014	1.821529
O	-1.098346	-0.863046	-1.772474
H	-0.933433	-1.135512	-0.857908
H	-0.267588	-1.070854	-2.249540
O	-1.596142	1.604419	-1.660373
H	-0.692729	2.119206	-1.507228
H	-1.392106	0.596553	-1.743597
O	2.047753	-2.871546	-0.580793
H	1.329432	-3.436288	-0.286423
H	2.068807	-2.142856	0.075508

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	F3	1.388299
B1	O5	1.461954
B1	F4	1.438643
B1	F2	1.396502
O5	H6	0.959766
H7	O9	0.958950
H8	O15	0.958812
O9	H13	0.987945
H10	O26	1.020354
O11	H12	0.969423
O11	H14	0.970974
O15	H16	0.994607
O17	H18	0.962249
O17	H19	1.000836
O20	H22	0.963640
O20	H21	0.962162
O23	H24	0.968434
O23	H25	0.980273
O26	H28	1.031674
O26	H27	1.051006
O29	H31	0.980899
O29	H30	0.959986

Total SCF energy

	Value	Units
Total Energy	-1010.55927768	Eh
Nuclear Repulsion	1103.08211163	Eh
Electronic Energy	-2113.64138931	Eh
One Electron Energy	-3599.25357831	Eh
Two Electron Energy	1485.61218900	Eh
Potential Energy	-2014.97298039	Eh
Kinetic Energy	1004.41370271	Eh
Virial Ratio	2.00611857

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.81486	1.39125	-0.42361
y	1.91944	-2.60801	-0.68857
z	-14.82426	14.42069	-0.40357
μ [Debye]			2.29669

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55927768	Eh
Dispersion correction	-0.01346012	Eh
Final Single Point Energy	-1010.46301812	Eh
Nuclear Repulsion	1103.08211163	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.508771	-0.392334	1.485420
F	0.054996	0.843496	1.018568
F	0.427867	-0.435473	2.869559
F	-0.362304	-1.394640	0.935178
O	1.866814	-0.668547	1.021196
H	2.493583	-0.593080	1.744209
H	-4.028516	1.910849	0.207870
H	1.680670	-1.814223	-3.529558
O	-3.085447	1.895012	0.380236
H	-2.198345	1.736834	-0.846044
O	2.397979	0.900771	-1.341752
H	2.169885	0.203954	-1.975870
H	-2.941939	1.218409	1.085213
H	2.330739	0.465420	-0.476198
O	1.404851	-1.440670	-2.690576
H	1.695345	-2.066734	-1.974784
O	0.566038	2.772392	-1.267774
H	0.575593	3.026781	-0.339286
H	1.300106	2.096321	-1.348285
O	-2.766773	-0.015840	2.245991
H	-2.153529	0.296038	2.918613
H	-2.280593	-0.732040	1.822329
O	-1.095226	-0.864269	-1.768310
H	-0.928248	-1.135334	-0.853628
H	-0.265840	-1.071932	-2.247567
O	-1.594967	1.602290	-1.657345
H	-0.690416	2.115563	-1.507955
H	-1.392725	0.593985	-1.740152
O	2.052175	-2.872825	-0.583178
H	1.336439	-3.441285	-0.289938
H	2.070177	-2.144195	0.073280

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	F3	1.387172
B1	O5	1.461533
B1	F4	1.437413
B1	F2	1.396832
O5	H6	0.959835
H7	O9	0.958822
H8	O15	0.958910
O9	H13	0.987613
H10	O26	1.019988
O11	H12	0.969374
O11	H14	0.971203
O15	H16	0.994334
O17	H18	0.962754
O17	H19	1.001204
O20	H22	0.963744
O20	H21	0.962162
O23	H24	0.968505
O23	H25	0.980149
O26	H28	1.031716
O26	H27	1.050704
O29	H31	0.980899
O29	H30	0.959903

Total SCF energy

	Value	Units
Total Energy	-1010.55932376	Eh
Nuclear Repulsion	1103.20581796	Eh
Electronic Energy	-2113.76514172	Eh
One Electron Energy	-3599.50576406	Eh
Two Electron Energy	1485.74062234	Eh
Potential Energy	-2014.97751901	Eh
Kinetic Energy	1004.41819526	Eh
Virial Ratio	2.00611412

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.79726	1.38254	-0.41472
y	1.93536	-2.61708	-0.68172
z	-14.83489	14.42611	-0.40879
μ [Debye]			2.27891

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55932376	Eh
Dispersion correction	-0.01346396	Eh
Final Single Point Energy	-1010.46301807	Eh
Nuclear Repulsion	1103.20581796	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.508306	-0.393089	1.485556
F	0.054254	0.843326	1.019389
F	0.428447	-0.436866	2.869788
F	-0.362418	-1.395520	0.935238
O	1.866283	-0.668809	1.020259
H	2.493880	-0.590535	1.742115
H	-4.029511	1.913373	0.207212
H	1.680978	-1.814535	-3.531091
O	-3.086320	1.896451	0.379733
H	-2.200181	1.735575	-0.847245
O	2.396526	0.900253	-1.341010
H	2.168837	0.204493	-1.976444
H	-2.943425	1.220971	1.085777
H	2.328285	0.463565	-0.476198
O	1.406421	-1.440600	-2.692029
H	1.693437	-2.068507	-1.976682
O	0.566492	2.772876	-1.267709
H	0.576230	3.028002	-0.340235
H	1.300251	2.096294	-1.347487
O	-2.768227	-0.014359	2.245654
H	-2.156410	0.297568	2.919367
H	-2.281847	-0.731444	1.824480
O	-1.093736	-0.864765	-1.766907
H	-0.926653	-1.136530	-0.852273
H	-0.264947	-1.073331	-2.246900
O	-1.594036	1.601720	-1.656624
H	-0.690962	2.117207	-1.504645
H	-1.389457	0.593741	-1.738823
O	2.054958	-2.872942	-0.584227
H	1.340814	-3.443736	-0.291585
H	2.070887	-2.145159	0.073012

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	F3	1.387225
B1	O5	1.461720
B1	F4	1.437316
B1	F2	1.397210
O5	H6	0.959730
H7	O9	0.958989
H8	O15	0.958767
O9	H13	0.987517
H10	O26	1.020011
O11	H12	0.969382
O11	H14	0.971212
O15	H16	0.994166
O17	H18	0.961973
O17	H19	1.001264
O20	H22	0.963413
O20	H21	0.962033
O23	H24	0.968673
O23	H25	0.980196
O26	H28	1.031810
O26	H27	1.050889
O29	H31	0.980757
O29	H30	0.959920

Total SCF energy

	Value	Units
Total Energy	-1010.55929073	Eh
Nuclear Repulsion	1103.12368579	Eh
Electronic Energy	-2113.68297652	Eh
One Electron Energy	-3599.34651407	Eh
Two Electron Energy	1485.66353755	Eh
Potential Energy	-2014.97864153	Eh
Kinetic Energy	1004.41935081	Eh
Virial Ratio	2.00611292

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80065	1.37941	-0.42124
y	1.94147	-2.62425	-0.68278
z	-14.83601	14.42947	-0.40654
μ [Debye]			2.28607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55929073	Eh
Dispersion correction	-0.01346205	Eh
Final Single Point Energy	-1010.46301986	Eh
Nuclear Repulsion	1103.12368579	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
B	0.508306	-0.393089	1.485556
F	0.054254	0.843326	1.019389
F	0.428447	-0.436866	2.869788
F	-0.362418	-1.395520	0.935238
O	1.866283	-0.668809	1.020259
H	2.493880	-0.590535	1.742115
H	-4.029511	1.913373	0.207212
H	1.680978	-1.814535	-3.531091
O	-3.086320	1.896451	0.379733
H	-2.200181	1.735575	-0.847245
O	2.396526	0.900253	-1.341010
H	2.168837	0.204493	-1.976444
H	-2.943425	1.220971	1.085777
H	2.328285	0.463565	-0.476198
O	1.406421	-1.440600	-2.692029
H	1.693437	-2.068507	-1.976682
O	0.566492	2.772876	-1.267709
H	0.576230	3.028002	-0.340235
H	1.300251	2.096294	-1.347487
O	-2.768227	-0.014359	2.245654
H	-2.156410	0.297568	2.919367
H	-2.281847	-0.731444	1.824480
O	-1.093736	-0.864765	-1.766907
H	-0.926653	-1.136530	-0.852273
H	-0.264947	-1.073331	-2.246900
O	-1.594036	1.601720	-1.656624
H	-0.690962	2.117207	-1.504645
H	-1.389457	0.593741	-1.738823
O	2.054958	-2.872942	-0.584227
H	1.340814	-3.443736	-0.291585
H	2.070887	-2.145159	0.073012

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	F3	1.387225
B1	O5	1.461720
B1	F4	1.437316
B1	F2	1.397210
O5	H6	0.959730
H7	O9	0.958989
H8	O15	0.958767
O9	H13	0.987517
H10	O26	1.020011
O11	H12	0.969382
O11	H14	0.971212
O15	H16	0.994166
O17	H18	0.961973
O17	H19	1.001264
O20	H22	0.963413
O20	H21	0.962033
O23	H24	0.968673
O23	H25	0.980196
O26	H28	1.031810
O26	H27	1.050889
O29	H31	0.980757
O29	H30	0.959920

Total SCF energy

	Value	Units
Total Energy	-1010.55929518	Eh
Nuclear Repulsion	1103.12368579	Eh
Electronic Energy	-2113.68298097	Eh
One Electron Energy	-3599.34660886	Eh
Two Electron Energy	1485.66362789	Eh
Potential Energy	-2014.97890425	Eh
Kinetic Energy	1004.41960907	Eh
Virial Ratio	2.00611267

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.80065	1.37948	-0.42117
y	1.94147	-2.62426	-0.68278
z	-14.83601	14.42943	-0.40657
μ [Debye]			2.28604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55929518	Eh
Dispersion correction	-0.01346205	Eh
Final Single Point Energy	-1010.46302431	Eh
Nuclear Repulsion	1103.12368579	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF143_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497672
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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