/9H2O/7H2O-OH-H3O-BF3/gas CONF167

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.498111	-1.595176	0.878671
F	0.556148	-0.194281	0.845729
F	0.948585	-2.100602	-0.371924
F	1.304198	-2.095010	1.881823
O	-0.910002	-1.960104	1.076088
H	-0.984060	-2.879272	1.341738
H	-2.598021	0.989484	1.363780
H	2.625672	-1.561166	-0.785074
O	-2.873182	1.344530	0.484326
H	-1.897413	2.146150	-0.172116
O	-2.041929	0.066567	2.698869
H	-1.295032	0.459698	3.154035
H	-2.953687	0.554757	-0.078653
H	-1.677661	-0.725313	2.266115
O	3.413154	-1.001980	-0.867294
H	3.752073	-0.948021	0.024825
O	1.153341	2.629878	0.327522
H	1.672779	2.270080	-0.420861
H	1.124591	1.897932	0.954033
O	-2.266658	-0.967271	-1.033705
H	-1.795717	-1.433924	-0.306699
H	-2.792406	-1.626216	-1.493260
O	-0.524287	0.812403	-2.415265
H	0.432679	0.711917	-2.272777
H	-0.967798	0.026535	-2.050079
O	-1.162371	2.618218	-0.770518
H	-0.286270	2.715220	-0.257061
H	-0.943791	1.943704	-1.522709
O	2.238584	1.198748	-1.763918
H	2.764908	1.542692	-2.489497
H	2.719454	0.401962	-1.424332

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	F2	1.402484
B1	F4	1.380552
B1	F3	1.422101
B1	O5	1.467967
O5	H6	0.959648
H7	O9	0.987528
H8	O15	0.969318
O9	H13	0.973225
H10	O26	1.058877
O11	H12	0.958949
O11	H14	0.973160
O15	H16	0.955852
O17	H18	0.979463
O17	H19	0.963892
O20	H21	0.983915
O20	H22	0.960110
O23	H24	0.972720
O23	H25	0.973474
O26	H28	1.033701
O26	H27	1.020098
O29	H31	0.990668
O29	H30	0.960093

Total SCF energy

	Value	Units
Total Energy	-1010.55930206	Eh
Nuclear Repulsion	1104.16017746	Eh
Electronic Energy	-2114.71947952	Eh
One Electron Energy	-3601.17328114	Eh
Two Electron Energy	1486.45380162	Eh
Potential Energy	-2014.99111458	Eh
Kinetic Energy	1004.43181252	Eh
Virial Ratio	2.00610045

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.40347	6.68082	0.27736
y	12.49914	-12.99538	-0.49625
z	-7.60216	7.13659	-0.46557
μ [Debye]			1.86774

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55930206	Eh
Dispersion correction	-0.01351068	Eh
Final Single Point Energy	-1010.46063004	Eh
Nuclear Repulsion	1104.16017746	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.494834	-1.590021	0.880894
F	0.547980	-0.188009	0.848233
F	0.952393	-2.091087	-0.368014
F	1.301674	-2.085914	1.886664
O	-0.913785	-1.957039	1.077381
H	-0.990086	-2.877431	1.341126
H	-2.606071	0.986957	1.366454
H	2.624524	-1.566545	-0.780511
O	-2.873448	1.343054	0.484085
H	-1.882930	2.133828	-0.162279
O	-2.039439	0.064384	2.702141
H	-1.290261	0.456406	3.154762
H	-2.954065	0.552759	-0.078027
H	-1.676733	-0.726405	2.265277
O	3.409629	-1.002869	-0.874675
H	3.761670	-0.942640	0.016452
O	1.154004	2.624614	0.329782
H	1.674987	2.265165	-0.417738
H	1.122134	1.888822	0.950752
O	-2.265968	-0.968506	-1.037217
H	-1.802934	-1.436201	-0.305637
H	-2.788766	-1.625055	-1.501014
O	-0.525886	0.812200	-2.417694
H	0.430409	0.711582	-2.270237
H	-0.969919	0.027718	-2.050537
O	-1.162386	2.615237	-0.770288
H	-0.282535	2.724591	-0.266681
H	-0.942612	1.943262	-1.524487
O	2.236864	1.198163	-1.770851
H	2.770449	1.542925	-2.489771
H	2.720266	0.408192	-1.416518

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	F2	1.403399
B1	F4	1.381475
B1	F3	1.421337
B1	O5	1.468849
O5	H6	0.960471
H7	O9	0.988368
H8	O15	0.971075
O9	H13	0.973157
H10	O26	1.058590
O11	H12	0.959070
O11	H14	0.973526
O15	H16	0.960035
O17	H18	0.979496
O17	H19	0.963332
O20	H21	0.984047
O20	H22	0.958896
O23	H24	0.972814
O23	H25	0.973335
O26	H28	1.033764
O26	H27	1.019665
O29	H31	0.991607
O29	H30	0.959385

Total SCF energy

	Value	Units
Total Energy	-1010.55951847	Eh
Nuclear Repulsion	1104.42454183	Eh
Electronic Energy	-2114.98406031	Eh
One Electron Energy	-3601.70427213	Eh
Two Electron Energy	1486.72021183	Eh
Potential Energy	-2014.97777009	Eh
Kinetic Energy	1004.41825162	Eh
Virial Ratio	2.00611425

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.36320	6.65596	0.29276
y	12.43597	-12.94938	-0.51341
z	-7.61583	7.15731	-0.45852
μ [Debye]			1.90132

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55951847	Eh
Dispersion correction	-0.0135192	Eh
Final Single Point Energy	-1010.46071955	Eh
Nuclear Repulsion	1104.42454183	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.490959	-1.584141	0.884163
F	0.538197	-0.181029	0.850028
F	0.955444	-2.083555	-0.361803
F	1.297497	-2.075044	1.893539
O	-0.917889	-1.954389	1.078230
H	-0.996230	-2.875434	1.340736
H	-2.598928	0.986405	1.367447
H	2.620712	-1.565748	-0.774429
O	-2.871096	1.341487	0.485845
H	-1.889196	2.136621	-0.168381
O	-2.037958	0.060422	2.706543
H	-1.286605	0.451703	3.156413
H	-2.953297	0.550802	-0.075442
H	-1.676288	-0.728984	2.265624
O	3.407407	-1.003715	-0.878599
H	3.769753	-0.938884	0.010499
O	1.157421	2.622113	0.332123
H	1.676886	2.263627	-0.416750
H	1.123216	1.881738	0.947250
O	-2.266628	-0.968999	-1.040316
H	-1.803621	-1.438237	-0.309716
H	-2.784553	-1.624503	-1.509786
O	-0.525727	0.812542	-2.419077
H	0.430516	0.710750	-2.270711
H	-0.970019	0.028759	-2.050622
O	-1.160040	2.613454	-0.769350
H	-0.284504	2.714591	-0.258641
H	-0.940998	1.942259	-1.524717
O	2.238876	1.198243	-1.772265
H	2.769989	1.545335	-2.491302
H	2.720693	0.403960	-1.424671

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	F2	1.404322
B1	F4	1.382147
B1	F3	1.420420
B1	O5	1.469557
O5	H6	0.960922
H7	O9	0.988626
H8	O15	0.972431
O9	H13	0.973130
H10	O26	1.058396
O11	H12	0.959174
O11	H14	0.973846
O15	H16	0.962285
O17	H18	0.979371
O17	H19	0.963175
O20	H21	0.984041
O20	H22	0.958297
O23	H24	0.973024
O23	H25	0.973381
O26	H28	1.033954
O26	H27	1.018634
O29	H31	0.991894
O29	H30	0.958941

Total SCF energy

	Value	Units
Total Energy	-1010.55967105	Eh
Nuclear Repulsion	1104.68487060	Eh
Electronic Energy	-2115.24454165	Eh
One Electron Energy	-3602.21344108	Eh
Two Electron Energy	1486.96889942	Eh
Potential Energy	-2014.97027054	Eh
Kinetic Energy	1004.41059949	Eh
Virial Ratio	2.00612207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.33118	6.62350	0.29233
y	12.36309	-12.90024	-0.53715
z	-7.66751	7.18651	-0.48101
μ [Debye]			1.97763

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55967105	Eh
Dispersion correction	-0.01352708	Eh
Final Single Point Energy	-1010.46076384	Eh
Nuclear Repulsion	1104.6848706	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.487258	-1.577192	0.888315
F	0.527797	-0.173274	0.850505
F	0.956830	-2.078346	-0.354058
F	1.292814	-2.061947	1.901569
O	-0.921111	-1.952126	1.078641
H	-1.000414	-2.873050	1.340880
H	-2.596993	0.984016	1.369602
H	2.614857	-1.559601	-0.767822
O	-2.868891	1.339233	0.488156
H	-1.886185	2.133620	-0.166069
O	-2.036802	0.057209	2.710109
H	-1.282830	0.446842	3.157139
H	-2.953341	0.548845	-0.073115
H	-1.677666	-0.732489	2.267173
O	3.405691	-1.004462	-0.881355
H	3.776063	-0.936675	0.003598
O	1.160244	2.617342	0.335932
H	1.679078	2.263235	-0.415396
H	1.123150	1.870546	0.943725
O	-2.265929	-0.969569	-1.044876
H	-1.804289	-1.439097	-0.313756
H	-2.780372	-1.624633	-1.519098
O	-0.525641	0.813354	-2.420413
H	0.431178	0.711507	-2.275015
H	-0.968468	0.029072	-2.050877
O	-1.158575	2.611498	-0.768030
H	-0.283143	2.713837	-0.258482
H	-0.940027	1.941232	-1.524712
O	2.240650	1.197355	-1.772521
H	2.767432	1.547710	-2.493252
H	2.721619	0.398168	-1.434595

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	F2	1.405012
B1	F4	1.382241
B1	F3	1.419558
B1	O5	1.469797
O5	H6	0.960812
H7	O9	0.988461
H8	O15	0.972876
O9	H13	0.973073
H10	O26	1.058367
O11	H12	0.959231
O11	H14	0.974061
O15	H16	0.961724
O17	H18	0.979323
O17	H19	0.963583
O20	H21	0.983923
O20	H22	0.958461
O23	H24	0.973147
O23	H25	0.973525
O26	H28	1.034209
O26	H27	1.018083
O29	H31	0.992081
O29	H30	0.959010

Total SCF energy

	Value	Units
Total Energy	-1010.55982790	Eh
Nuclear Repulsion	1105.07400638	Eh
Electronic Energy	-2115.63383429	Eh
One Electron Energy	-3602.98178960	Eh
Two Electron Energy	1487.34795532	Eh
Potential Energy	-2014.96903624	Eh
Kinetic Energy	1004.40920833	Eh
Virial Ratio	2.00612362

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.29229	6.58659	0.29430
y	12.29166	-12.84555	-0.55389
z	-7.72887	7.22332	-0.50555
μ [Debye]			2.04767

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5598279	Eh
Dispersion correction	-0.01353686	Eh
Final Single Point Energy	-1010.46078677	Eh
Nuclear Repulsion	1105.07400638	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.482049	-1.569005	0.894018
F	0.514473	-0.164625	0.850652
F	0.957342	-2.072967	-0.344234
F	1.287000	-2.044488	1.911594
O	-0.925178	-1.950180	1.079753
H	-1.004298	-2.870829	1.341690
H	-2.593170	0.980270	1.372366
H	2.607590	-1.553080	-0.759029
O	-2.865644	1.335892	0.491625
H	-1.884084	2.130970	-0.163920
O	-2.037068	0.053337	2.715043
H	-1.279347	0.440702	3.157804
H	-2.952779	0.546561	-0.070431
H	-1.681883	-0.737195	2.270106
O	3.401257	-1.004827	-0.886259
H	3.784772	-0.934701	-0.008571
O	1.165170	2.612428	0.338384
H	1.684093	2.261310	-0.414067
H	1.124170	1.860605	0.940346
O	-2.263052	-0.970822	-1.052023
H	-1.805290	-1.439916	-0.318480
H	-2.774905	-1.625328	-1.530484
O	-0.525773	0.815092	-2.422679
H	0.431359	0.713127	-2.279619
H	-0.967807	0.030159	-2.053111
O	-1.156269	2.608889	-0.765624
H	-0.281582	2.710087	-0.255724
H	-0.938378	1.939561	-1.523799
O	2.240145	1.195232	-1.778453
H	2.768170	1.547886	-2.497448
H	2.722900	0.398027	-1.437475

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	F2	1.405423
B1	F4	1.381843
B1	F3	1.418855
B1	O5	1.469721
O5	H6	0.960451
H7	O9	0.988137
H8	O15	0.972973
O9	H13	0.972904
H10	O26	1.058380
O11	H12	0.959286
O11	H14	0.974200
O15	H16	0.960384
O17	H18	0.979156
O17	H19	0.963990
O20	H21	0.983708
O20	H22	0.958800
O23	H24	0.973121
O23	H25	0.973701
O26	H28	1.034556
O26	H27	1.017505
O29	H31	0.992398
O29	H30	0.959234

Total SCF energy

	Value	Units
Total Energy	-1010.55998623	Eh
Nuclear Repulsion	1105.54323712	Eh
Electronic Energy	-2116.10322335	Eh
One Electron Energy	-3603.91249307	Eh
Two Electron Energy	1487.80926971	Eh
Potential Energy	-2014.97350312	Eh
Kinetic Energy	1004.41351689	Eh
Virial Ratio	2.00611946

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.23321	6.53785	0.30463
y	12.20782	-12.77861	-0.57079
z	-7.78956	7.27244	-0.51712
μ [Debye]			2.10527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55998623	Eh
Dispersion correction	-0.01354726	Eh
Final Single Point Energy	-1010.46080565	Eh
Nuclear Repulsion	1105.54323712	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.477266	-1.563606	0.898820
F	0.505178	-0.159655	0.850491
F	0.956532	-2.070162	-0.336993
F	1.283216	-2.030212	1.918515
O	-0.928465	-1.949447	1.082544
H	-1.005036	-2.870405	1.343451
H	-2.593415	0.975465	1.375481
H	2.602283	-1.549697	-0.751819
O	-2.863096	1.333035	0.494680
H	-1.878346	2.126565	-0.158508
O	-2.040970	0.050975	2.719620
H	-1.280080	0.436847	3.158217
H	-2.951998	0.545840	-0.069537
H	-1.689335	-0.740842	2.274393
O	3.395107	-1.003652	-0.888085
H	3.792034	-0.936221	-0.017001
O	1.169668	2.609643	0.340193
H	1.686985	2.261000	-0.414121
H	1.126679	1.855616	0.939059
O	-2.258913	-0.972492	-1.058584
H	-1.802243	-1.441035	-0.324472
H	-2.769791	-1.627158	-1.537854
O	-0.525446	0.817865	-2.424300
H	0.431965	0.716360	-2.282700
H	-0.967414	0.031888	-2.056580
O	-1.153885	2.606750	-0.762340
H	-0.278125	2.709784	-0.255016
H	-0.935940	1.938466	-1.521963
O	2.239838	1.195520	-1.785101
H	2.767628	1.546965	-2.504825
H	2.722097	0.398184	-1.443663

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	F2	1.405060
B1	F4	1.380961
B1	F3	1.418989
B1	O5	1.469254
O5	H6	0.960260
H7	O9	0.988127
H8	O15	0.972267
O9	H13	0.972584
H10	O26	1.058317
O11	H12	0.959280
O11	H14	0.974089
O15	H16	0.959628
O17	H18	0.978856
O17	H19	0.963870
O20	H21	0.983362
O20	H22	0.958793
O23	H24	0.973134
O23	H25	0.973814
O26	H28	1.034954
O26	H27	1.017325
O29	H31	0.992420
O29	H30	0.959207

Total SCF energy

	Value	Units
Total Energy	-1010.56005283	Eh
Nuclear Repulsion	1105.83086862	Eh
Electronic Energy	-2116.39092145	Eh
One Electron Energy	-3604.49065526	Eh
Two Electron Energy	1488.09973381	Eh
Potential Energy	-2014.98081931	Eh
Kinetic Energy	1004.42076648	Eh
Virial Ratio	2.00611227

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18227	6.49988	0.31762
y	12.14354	-12.73033	-0.58680
z	-7.83923	7.31194	-0.52729
μ [Debye]			2.16164

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56005283	Eh
Dispersion correction	-0.01355036	Eh
Final Single Point Energy	-1010.46081996	Eh
Nuclear Repulsion	1105.83086862	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.476243	-1.562669	0.900136
F	0.503259	-0.159220	0.850055
F	0.954069	-2.070900	-0.336308
F	1.284585	-2.027047	1.918424
O	-0.928406	-1.950107	1.085642
H	-1.001831	-2.872011	1.344784
H	-2.594453	0.973462	1.376824
H	2.599598	-1.548276	-0.749563
O	-2.862244	1.331864	0.495445
H	-1.877348	2.126578	-0.156917
O	-2.046841	0.050391	2.721435
H	-1.285779	0.437082	3.158901
H	-2.951126	0.545537	-0.069673
H	-1.695125	-0.742010	2.277671
O	3.392653	-1.003453	-0.888319
H	3.794846	-0.938265	-0.019298
O	1.172153	2.610037	0.339420
H	1.688824	2.262496	-0.415597
H	1.131366	1.857356	0.939665
O	-2.254581	-0.974140	-1.062177
H	-1.803115	-1.441678	-0.324308
H	-2.766775	-1.628948	-1.539538
O	-0.524856	0.820459	-2.424435
H	0.432946	0.719334	-2.284560
H	-0.966395	0.033384	-2.058622
O	-1.152312	2.606532	-0.759941
H	-0.276272	2.708661	-0.252696
H	-0.934756	1.938640	-1.520375
O	2.238722	1.195977	-1.789262
H	2.767242	1.543767	-2.510156
H	2.719687	0.399353	-1.444624

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	F2	1.404602
B1	F4	1.380570
B1	F3	1.419651
B1	O5	1.468863
O5	H6	0.960444
H7	O9	0.988430
H8	O15	0.972122
O9	H13	0.972403
H10	O26	1.058145
O11	H12	0.959230
O11	H14	0.973925
O15	H16	0.959795
O17	H18	0.978665
O17	H19	0.963580
O20	H21	0.983292
O20	H22	0.958640
O23	H24	0.973230
O23	H25	0.973788
O26	H28	1.035215
O26	H27	1.017435
O29	H31	0.992327
O29	H30	0.959156

Total SCF energy

	Value	Units
Total Energy	-1010.56001369	Eh
Nuclear Repulsion	1105.75793236	Eh
Electronic Energy	-2116.31794605	Eh
One Electron Energy	-3604.35576032	Eh
Two Electron Energy	1488.03781427	Eh
Potential Energy	-2014.98200848	Eh
Kinetic Energy	1004.42199478	Eh
Virial Ratio	2.00611100

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.17196	6.49257	0.32061
y	12.13421	-12.71946	-0.58526
z	-7.84118	7.31880	-0.52238
μ [Debye]			2.15409

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.56001369	Eh
Dispersion correction	-0.0135456	Eh
Final Single Point Energy	-1010.46082991	Eh
Nuclear Repulsion	1105.75793236	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.476669	-1.563139	0.899837
F	0.504095	-0.159951	0.850965
F	0.951606	-2.070899	-0.338828
F	1.288232	-2.029329	1.914875
O	-0.927354	-1.950843	1.088993
H	-0.997902	-2.873914	1.345519
H	-2.597096	0.972632	1.377222
H	2.598438	-1.549060	-0.750429
O	-2.862851	1.332350	0.495400
H	-1.876293	2.127330	-0.155546
O	-2.053688	0.050311	2.721755
H	-1.294736	0.439300	3.160792
H	-2.951542	0.546742	-0.070501
H	-1.699014	-0.742092	2.280543
O	3.391834	-1.004026	-0.887424
H	3.793049	-0.939758	-0.017685
O	1.174345	2.611903	0.337801
H	1.689824	2.264573	-0.418002
H	1.136139	1.860622	0.939929
O	-2.254268	-0.975123	-1.061160
H	-1.796887	-1.442646	-0.327466
H	-2.763400	-1.632292	-1.538700
O	-0.525078	0.822344	-2.423631
H	0.433155	0.722283	-2.285032
H	-0.965407	0.034565	-2.057911
O	-1.150891	2.606977	-0.757837
H	-0.274330	2.708555	-0.250912
H	-0.933858	1.939265	-1.518921
O	2.237330	1.195515	-1.792188
H	2.766192	1.540159	-2.514355
H	2.717666	0.399836	-1.445049

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	F2	1.404307
B1	F4	1.380677
B1	F3	1.420449
B1	O5	1.468801
O5	H6	0.960647
H7	O9	0.988753
H8	O15	0.972269
O9	H13	0.972260
H10	O26	1.057839
O11	H12	0.959205
O11	H14	0.973840
O15	H16	0.959974
O17	H18	0.978568
O17	H19	0.963556
O20	H21	0.982895
O20	H22	0.958713
O23	H24	0.973361
O23	H25	0.973774
O26	H28	1.035467
O26	H27	1.017669
O29	H31	0.992136
O29	H30	0.959166

Total SCF energy

	Value	Units
Total Energy	-1010.55995683	Eh
Nuclear Repulsion	1105.53832455	Eh
Electronic Energy	-2116.09828138	Eh
One Electron Energy	-3603.92005230	Eh
Two Electron Energy	1487.82177092	Eh
Potential Energy	-2014.98034073	Eh
Kinetic Energy	1004.42038390	Eh
Virial Ratio	2.00611255

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.16997	6.49897	0.32900
y	12.14073	-12.72058	-0.57985
z	-7.83245	7.31085	-0.52160
μ [Debye]			2.15158

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55995683	Eh
Dispersion correction	-0.01353931	Eh
Final Single Point Energy	-1010.46083495	Eh
Nuclear Repulsion	1105.53832455	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.478094	-1.562695	0.899411
F	0.505073	-0.159227	0.852893
F	0.951282	-2.068086	-0.341045
F	1.291761	-2.031451	1.912159
O	-0.925738	-1.950569	1.090519
H	-0.995962	-2.874040	1.345502
H	-2.599249	0.972240	1.376723
H	2.598254	-1.550345	-0.751567
O	-2.863716	1.332532	0.494762
H	-1.875604	2.127559	-0.154895
O	-2.057000	0.049781	2.721557
H	-1.299800	0.439891	3.162761
H	-2.952255	0.546857	-0.071120
H	-1.700057	-0.742005	2.280745
O	3.391794	-1.004613	-0.886733
H	3.790028	-0.939421	-0.015598
O	1.175811	2.612686	0.337337
H	1.690368	2.265317	-0.419085
H	1.138043	1.860703	0.938970
O	-2.252836	-0.975953	-1.061129
H	-1.799612	-1.442552	-0.324239
H	-2.761078	-1.633405	-1.539301
O	-0.524754	0.823328	-2.423182
H	0.433494	0.723199	-2.284318
H	-0.964722	0.035350	-2.057540
O	-1.150198	2.607171	-0.756837
H	-0.273470	2.708759	-0.250212
H	-0.933592	1.939576	-1.518309
O	2.237201	1.194479	-1.792727
H	2.764822	1.539007	-2.515881
H	2.717594	0.398117	-1.447552

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	F2	1.404498
B1	F4	1.381103
B1	F3	1.420584
B1	O5	1.468916
O5	H6	0.960597
H7	O9	0.988741
H8	O15	0.972522
O9	H13	0.972289
H10	O26	1.057627
O11	H12	0.959270
O11	H14	0.973986
O15	H16	0.960061
O17	H18	0.978575
O17	H19	0.963778
O20	H21	0.982921
O20	H22	0.958750
O23	H24	0.973421
O23	H25	0.973743
O26	H28	1.035587
O26	H27	1.017664
O29	H31	0.992026
O29	H30	0.959185

Total SCF energy

	Value	Units
Total Energy	-1010.55994366	Eh
Nuclear Repulsion	1105.46561557	Eh
Electronic Energy	-2116.02555923	Eh
One Electron Energy	-3603.77638003	Eh
Two Electron Energy	1487.75082080	Eh
Potential Energy	-2014.97707989	Eh
Kinetic Energy	1004.41713622	Eh
Virial Ratio	2.00611579

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18755	6.50921	0.32166
y	12.13662	-12.71580	-0.57918
z	-7.82604	7.30449	-0.52155
μ [Debye]			2.14317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55994366	Eh
Dispersion correction	-0.0135376	Eh
Final Single Point Energy	-1010.46083785	Eh
Nuclear Repulsion	1105.46561557	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
B	0.478094	-1.562695	0.899411
F	0.505073	-0.159227	0.852893
F	0.951282	-2.068086	-0.341045
F	1.291761	-2.031451	1.912159
O	-0.925738	-1.950569	1.090519
H	-0.995962	-2.874040	1.345502
H	-2.599249	0.972240	1.376723
H	2.598254	-1.550345	-0.751567
O	-2.863716	1.332532	0.494762
H	-1.875604	2.127559	-0.154895
O	-2.057000	0.049781	2.721557
H	-1.299800	0.439891	3.162761
H	-2.952255	0.546857	-0.071120
H	-1.700057	-0.742005	2.280745
O	3.391794	-1.004613	-0.886733
H	3.790028	-0.939421	-0.015598
O	1.175811	2.612686	0.337337
H	1.690368	2.265317	-0.419085
H	1.138043	1.860703	0.938970
O	-2.252836	-0.975953	-1.061129
H	-1.799612	-1.442552	-0.324239
H	-2.761078	-1.633405	-1.539301
O	-0.524754	0.823328	-2.423182
H	0.433494	0.723199	-2.284318
H	-0.964722	0.035350	-2.057540
O	-1.150198	2.607171	-0.756837
H	-0.273470	2.708759	-0.250212
H	-0.933592	1.939576	-1.518309
O	2.237201	1.194479	-1.792727
H	2.764822	1.539007	-2.515881
H	2.717594	0.398117	-1.447552

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	F2	1.404498
B1	F4	1.381103
B1	F3	1.420584
B1	O5	1.468916
O5	H6	0.960597
H7	O9	0.988741
H8	O15	0.972522
O9	H13	0.972289
H10	O26	1.057627
O11	H12	0.959270
O11	H14	0.973986
O15	H16	0.960061
O17	H18	0.978575
O17	H19	0.963778
O20	H21	0.982921
O20	H22	0.958750
O23	H24	0.973421
O23	H25	0.973743
O26	H28	1.035587
O26	H27	1.017664
O29	H31	0.992026
O29	H30	0.959185

Total SCF energy

	Value	Units
Total Energy	-1010.55993680	Eh
Nuclear Repulsion	1105.46561557	Eh
Electronic Energy	-2116.02555237	Eh
One Electron Energy	-3603.77589081	Eh
Two Electron Energy	1487.75033844	Eh
Potential Energy	-2014.97661953	Eh
Kinetic Energy	1004.41668273	Eh
Virial Ratio	2.00611624

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-6.18755	6.50925	0.32169
y	12.13662	-12.71576	-0.57914
z	-7.82604	7.30452	-0.52152
μ [Debye]			2.14307

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5599368	Eh
Dispersion correction	-0.0135376	Eh
Final Single Point Energy	-1010.46083099	Eh
Nuclear Repulsion	1105.46561557	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF167_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497682
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 )
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