/8H2O/8h2O-BF3/gas CONF12

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.244282	-1.387080	-0.398982
F	-1.324892	-2.243068	-0.506479
F	0.949401	-2.063333	-0.695592
F	-0.401446	-0.304540	-1.272604
O	-0.180305	-0.901665	1.011796
H	0.670290	-0.429658	1.300622
H	-1.034781	-0.309237	1.313945
H	1.527332	2.351356	-0.554112
H	-3.639075	-0.202112	-1.059484
O	-2.110322	0.475626	1.591205
H	-1.912639	1.392556	1.284527
O	1.941570	0.396074	1.669538
H	1.791729	1.308038	1.361802
H	-2.838464	0.134962	1.025274
H	2.653951	0.052570	1.111735
O	1.337806	2.782394	0.326139
H	1.857551	3.588337	0.353864
O	-3.770627	-0.692331	-0.244095
H	-3.208151	-1.470792	-0.347420
O	3.288836	-0.693492	-0.626404
H	4.093402	-1.172567	-0.831269
H	2.555437	-1.326736	-0.714045
O	1.884605	1.451513	-1.863361
H	1.077096	0.955387	-2.031847
H	2.524029	0.773755	-1.590822
O	-1.408424	2.928154	0.771036
H	-1.533362	3.579229	1.462930
H	-0.452414	2.924141	0.574487

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	F4	1.399932
B1	F2	1.382747
B1	O5	1.493324
B1	F3	1.403629
O5	H6	1.014753
O5	H7	1.082772
H8	O16	0.998276
H9	O18	0.960458
O10	H11	0.986859
O10	H14	0.983118
O12	H15	0.967794
O12	H13	0.974080
O16	H17	0.959400
O18	H19	0.965949
O20	H22	0.972910
O20	H21	0.958545
O23	H25	0.970823
O23	H24	0.962600
O26	H28	0.976014
O26	H27	0.958241

Total SCF energy

	Value	Units
Total Energy	-934.27194445	Eh
Nuclear Repulsion	950.33185309	Eh
Electronic Energy	-1884.60379754	Eh
One Electron Energy	-3188.76872085	Eh
Two Electron Energy	1304.16492331	Eh
Potential Energy	-1862.90234338	Eh
Kinetic Energy	928.63039893	Eh
Virial Ratio	2.00607512

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65915	-2.98939	1.66976
y	16.71703	-15.03450	1.68253
z	5.48339	-5.77531	-0.29191
μ [Debye]			6.07070

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27194445	Eh
Dispersion correction	-0.01174695	Eh
Final Single Point Energy	-934.18189161	Eh
Nuclear Repulsion	950.33185309	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.246168	-1.384362	-0.398483
F	-1.324578	-2.242329	-0.513490
F	0.948654	-2.056729	-0.697149
F	-0.402090	-0.299285	-1.270098
O	-0.180525	-0.903604	1.014226
H	0.670980	-0.432173	1.301235
H	-1.034581	-0.310373	1.317158
H	1.543196	2.349239	-0.555642
H	-3.638990	-0.200909	-1.057888
O	-2.112124	0.473473	1.591811
H	-1.914109	1.392385	1.289170
O	1.941925	0.395792	1.669557
H	1.792661	1.307642	1.359804
H	-2.842084	0.136452	1.026477
H	2.653825	0.050238	1.111662
O	1.334394	2.780042	0.320159
H	1.855012	3.585080	0.357537
O	-3.770204	-0.692772	-0.243657
H	-3.207610	-1.470037	-0.347799
O	3.287912	-0.689523	-0.630811
H	4.093113	-1.169649	-0.832454
H	2.555906	-1.326054	-0.701657
O	1.882696	1.449967	-1.868773
H	1.075446	0.947268	-2.029095
H	2.528572	0.778879	-1.592723
O	-1.409665	2.927048	0.769443
H	-1.534099	3.578745	1.461107
H	-0.453612	2.923028	0.572752

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	F4	1.400506
B1	F2	1.382860
B1	O5	1.493715
B1	F3	1.403167
O5	H6	1.014733
O5	H7	1.083099
H8	O16	0.998107
H9	O18	0.960270
O10	H11	0.987523
O10	H14	0.982867
O12	H15	0.968223
O12	H13	0.974524
O16	H17	0.959441
O18	H19	0.965142
O20	H22	0.972637
O20	H21	0.958921
O23	H25	0.971452
O23	H24	0.964397
O26	H28	0.976084
O26	H27	0.958432

Total SCF energy

	Value	Units
Total Energy	-934.27201762	Eh
Nuclear Repulsion	950.46790657	Eh
Electronic Energy	-1884.73992419	Eh
One Electron Energy	-3189.04501273	Eh
Two Electron Energy	1304.30508854	Eh
Potential Energy	-1862.89513289	Eh
Kinetic Energy	928.62311527	Eh
Virial Ratio	2.00608309

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.68165	-2.99911	1.68254
y	16.68528	-15.01153	1.67375
z	5.52378	-5.77902	-0.25524
μ [Debye]			6.06714

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27201762	Eh
Dispersion correction	-0.01174918	Eh
Final Single Point Energy	-934.18188535	Eh
Nuclear Repulsion	950.46790657	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.247214	-1.380159	-0.397353
F	-1.323474	-2.239721	-0.520394
F	0.949726	-2.047764	-0.696780
F	-0.402988	-0.291117	-1.264969
O	-0.182522	-0.905837	1.017983
H	0.669202	-0.434378	1.304120
H	-1.037227	-0.313009	1.321004
H	1.532353	2.343684	-0.559971
H	-3.638832	-0.198588	-1.055482
O	-2.113793	0.472226	1.593904
H	-1.914903	1.390301	1.288276
O	1.942003	0.393493	1.671368
H	1.790598	1.304872	1.360420
H	-2.844912	0.134716	1.030731
H	2.654835	0.049136	1.113552
O	1.335615	2.774496	0.318521
H	1.856734	3.579387	0.349225
O	-3.770502	-0.692545	-0.242755
H	-3.207705	-1.468910	-0.347693
O	3.290362	-0.686901	-0.624314
H	4.093750	-1.167373	-0.833048
H	2.554994	-1.317349	-0.707446
O	1.888283	1.449632	-1.870186
H	1.079529	0.946327	-2.028359
H	2.535167	0.778796	-1.594886
O	-1.409789	2.925244	0.768995
H	-1.531124	3.579058	1.459378
H	-0.454302	2.919737	0.568542

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	F4	1.401084
B1	F2	1.382867
B1	O5	1.494103
B1	F3	1.402861
O5	H6	1.014683
O5	H7	1.083415
H8	O16	0.998025
H9	O18	0.960133
O10	H11	0.987840
O10	H14	0.982655
O12	H15	0.968437
O12	H13	0.974794
O16	H17	0.959353
O18	H19	0.964622
O20	H22	0.972184
O20	H21	0.959091
O23	H25	0.971736
O23	H24	0.965618
O26	H28	0.976303
O26	H27	0.958553

Total SCF energy

	Value	Units
Total Energy	-934.27208865	Eh
Nuclear Repulsion	950.68016696	Eh
Electronic Energy	-1884.95225562	Eh
One Electron Energy	-3189.46344588	Eh
Two Electron Energy	1304.51119026	Eh
Potential Energy	-1862.89137342	Eh
Kinetic Energy	928.61928477	Eh
Virial Ratio	2.00608732

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.67120	-3.00284	1.66837
y	16.63815	-14.96966	1.66849
z	5.50511	-5.77973	-0.27462
μ [Debye]			6.03789

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27208865	Eh
Dispersion correction	-0.01175639	Eh
Final Single Point Energy	-934.18188866	Eh
Nuclear Repulsion	950.68016696	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.246870	-1.371152	-0.397090
F	-1.323022	-2.229255	-0.528632
F	0.951517	-2.035071	-0.698851
F	-0.402390	-0.274418	-1.255931
O	-0.185683	-0.907681	1.022187
H	0.666368	-0.437419	1.309318
H	-1.040485	-0.314851	1.325857
H	1.533954	2.337530	-0.565096
H	-3.640018	-0.195848	-1.051666
O	-2.115970	0.470386	1.598354
H	-1.916128	1.387354	1.290404
O	1.940859	0.390959	1.672559
H	1.788587	1.301179	1.358593
H	-2.845976	0.131709	1.034561
H	2.654598	0.046422	1.115968
O	1.334178	2.767984	0.313399
H	1.855478	3.572735	0.345342
O	-3.772273	-0.693310	-0.241151
H	-3.208755	-1.468969	-0.348378
O	3.295093	-0.682444	-0.622144
H	4.096662	-1.165386	-0.831413
H	2.556913	-1.309852	-0.706014
O	1.890971	1.446673	-1.875195
H	1.082955	0.941652	-2.030016
H	2.539161	0.777744	-1.598654
O	-1.410920	2.920650	0.767055
H	-1.528818	3.577031	1.455569
H	-0.456107	2.913072	0.563444

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	F4	1.401649
B1	F2	1.382659
B1	O5	1.494288
B1	F3	1.402847
O5	H6	1.014683
O5	H7	1.083674
H8	O16	0.998476
H9	O18	0.960153
O10	H11	0.987725
O10	H14	0.982585
O12	H15	0.968464
O12	H13	0.974814
O16	H17	0.959374
O18	H19	0.964726
O20	H22	0.972412
O20	H21	0.958926
O23	H25	0.971644
O23	H24	0.965353
O26	H28	0.976311
O26	H27	0.958534

Total SCF energy

	Value	Units
Total Energy	-934.27219750	Eh
Nuclear Repulsion	951.18114223	Eh
Electronic Energy	-1885.45333972	Eh
One Electron Energy	-3190.45714603	Eh
Two Electron Energy	1305.00380631	Eh
Potential Energy	-1862.89246551	Eh
Kinetic Energy	928.62026801	Eh
Virial Ratio	2.00608637

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.66829	-3.00105	1.66724
y	16.53341	-14.88373	1.64968
z	5.50544	-5.78039	-0.27495
μ [Debye]			6.00247

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2721975	Eh
Dispersion correction	-0.01176917	Eh
Final Single Point Energy	-934.18185947	Eh
Nuclear Repulsion	951.18114223	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.246257	-1.333727	-0.396573
F	-1.323277	-2.184760	-0.561776
F	0.954648	-1.987838	-0.709861
F	-0.395365	-0.210182	-1.224232
O	-0.194446	-0.912840	1.037114
H	0.659035	-0.448002	1.327992
H	-1.048495	-0.318467	1.345352
H	1.535598	2.313925	-0.585681
H	-3.650409	-0.186052	-1.035479
O	-2.125429	0.460432	1.616619
H	-1.924652	1.376737	1.307073
O	1.937036	0.383061	1.680289
H	1.780236	1.288405	1.354110
H	-2.853839	0.121580	1.050557
H	2.653480	0.037737	1.127757
O	1.329939	2.741585	0.294180
H	1.849368	3.547509	0.328788
O	-3.780581	-0.695712	-0.232018
H	-3.213469	-1.467444	-0.350821
O	3.310766	-0.669044	-0.617229
H	4.109521	-1.158139	-0.822175
H	2.568073	-1.292106	-0.696753
O	1.906273	1.438918	-1.897312
H	1.099995	0.929749	-2.043772
H	2.556739	0.776065	-1.612089
O	-1.414869	2.897995	0.756056
H	-1.523840	3.563597	1.437251
H	-0.461841	2.884316	0.544994

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	F4	1.403427
B1	F2	1.382578
B1	O5	1.495088
B1	F3	1.402920
O5	H6	1.014453
O5	H7	1.085214
H8	O16	0.999672
H9	O18	0.960337
O10	H11	0.987798
O10	H14	0.982765
O12	H15	0.968417
O12	H13	0.975001
O16	H17	0.959436
O18	H19	0.965039
O20	H22	0.972689
O20	H21	0.958763
O23	H25	0.971510
O23	H24	0.964773
O26	H28	0.976215
O26	H27	0.958607

Total SCF energy

	Value	Units
Total Energy	-934.27238718	Eh
Nuclear Repulsion	952.91981354	Eh
Electronic Energy	-1887.19220071	Eh
One Electron Energy	-3193.92802299	Eh
Two Electron Energy	1306.73582228	Eh
Potential Energy	-1862.89108453	Eh
Kinetic Energy	928.61869735	Eh
Virial Ratio	2.00608828

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.65195	-2.99650	1.65545
y	16.12549	-14.53303	1.59246
z	5.53516	-5.79390	-0.25874
μ [Debye]			5.87557

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27238718	Eh
Dispersion correction	-0.01181043	Eh
Final Single Point Energy	-934.18164881	Eh
Nuclear Repulsion	952.91981354	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.244825	-1.320444	-0.397264
F	-1.323388	-2.167122	-0.574752
F	0.955913	-1.974181	-0.712330
F	-0.387936	-0.189416	-1.215334
O	-0.197431	-0.913780	1.040421
H	0.655063	-0.449152	1.334634
H	-1.053836	-0.322541	1.350631
H	1.542165	2.307038	-0.592584
H	-3.658652	-0.179827	-1.025260
O	-2.128201	0.456887	1.624564
H	-1.927595	1.370185	1.306093
O	1.934203	0.382612	1.684412
H	1.777048	1.285536	1.351405
H	-2.857664	0.113994	1.061992
H	2.652340	0.035330	1.135492
O	1.326483	2.732728	0.286213
H	1.844101	3.539627	0.326680
O	-3.786412	-0.695406	-0.225073
H	-3.215260	-1.463398	-0.349809
O	3.317356	-0.666629	-0.612457
H	4.115290	-1.157266	-0.816876
H	2.572957	-1.286419	-0.700314
O	1.914693	1.437150	-1.906829
H	1.108441	0.928560	-2.053811
H	2.563704	0.774655	-1.617473
O	-1.417732	2.888690	0.752881
H	-1.521024	3.558808	1.430543
H	-0.465835	2.871022	0.536558

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	F4	1.403191
B1	F2	1.382629
B1	O5	1.494844
B1	F3	1.403000
O5	H6	1.014488
O5	H7	1.085920
H8	O16	1.000007
H9	O18	0.960439
O10	H11	0.987816
O10	H14	0.982944
O12	H15	0.968317
O12	H13	0.975122
O16	H17	0.959506
O18	H19	0.965187
O20	H22	0.972619
O20	H21	0.958755
O23	H25	0.971515
O23	H24	0.964526
O26	H28	0.976328
O26	H27	0.958620

Total SCF energy

	Value	Units
Total Energy	-934.27237997	Eh
Nuclear Repulsion	953.35984595	Eh
Electronic Energy	-1887.63222592	Eh
One Electron Energy	-3194.80767446	Eh
Two Electron Energy	1307.17544854	Eh
Potential Energy	-1862.89174164	Eh
Kinetic Energy	928.61936167	Eh
Virial Ratio	2.00608755

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.63433	-2.98303	1.65130
y	15.98611	-14.40859	1.57752
z	5.54413	-5.80483	-0.26070
μ [Debye]			5.84243

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27237997	Eh
Dispersion correction	-0.01181987	Eh
Final Single Point Energy	-934.18157527	Eh
Nuclear Repulsion	953.35984595	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.242143	-1.313422	-0.400008
F	-1.325352	-2.152528	-0.583728
F	0.955879	-1.973473	-0.712845
F	-0.375487	-0.180606	-1.214577
O	-0.198219	-0.912894	1.038175
H	0.652758	-0.447728	1.336385
H	-1.057213	-0.325811	1.351140
H	1.546219	2.305467	-0.597314
H	-3.672546	-0.172364	-1.011290
O	-2.129785	0.452578	1.631097
H	-1.929349	1.364745	1.309050
O	1.930703	0.384876	1.688713
H	1.774005	1.285459	1.349141
H	-2.861018	0.109444	1.070819
H	2.650046	0.034565	1.143590
O	1.323635	2.727768	0.281213
H	1.837921	3.536541	0.327316
O	-3.794155	-0.695627	-0.214959
H	-3.217154	-1.458004	-0.348680
O	3.321593	-0.667299	-0.610354
H	4.119455	-1.159542	-0.811041
H	2.577077	-1.286529	-0.700316
O	1.926358	1.440010	-1.914427
H	1.119830	0.933998	-2.066790
H	2.571654	0.775564	-1.621664
O	-1.420877	2.879357	0.750312
H	-1.519774	3.553851	1.424103
H	-0.470060	2.858790	0.529281

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	F4	1.401633
B1	F2	1.382459
B1	O5	1.493560
B1	F3	1.403136
O5	H6	1.014628
O5	H7	1.086501
H8	O16	0.999846
H9	O18	0.960591
O10	H11	0.987895
O10	H14	0.983033
O12	H15	0.968159
O12	H13	0.975148
O16	H17	0.959546
O18	H19	0.965417
O20	H22	0.972545
O20	H21	0.958729
O23	H25	0.971394
O23	H24	0.964235
O26	H28	0.976387
O26	H27	0.958497

Total SCF energy

	Value	Units
Total Energy	-934.27229367	Eh
Nuclear Repulsion	953.35849465	Eh
Electronic Energy	-1887.63078833	Eh
One Electron Energy	-3194.80869000	Eh
Two Electron Energy	1307.17790167	Eh
Potential Energy	-1862.89663967	Eh
Kinetic Energy	928.62434600	Eh
Virial Ratio	2.00608206

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.60506	-2.96048	1.64458
y	15.92521	-14.34063	1.58458
z	5.56529	-5.82567	-0.26038
μ [Debye]			5.84246

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27229367	Eh
Dispersion correction	-0.01181653	Eh
Final Single Point Energy	-934.18154836	Eh
Nuclear Repulsion	953.35849465	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.233165	-1.304274	-0.411319
F	-1.337921	-2.113082	-0.607819
F	0.950639	-1.997807	-0.710791
F	-0.325297	-0.172535	-1.225443
O	-0.196062	-0.909662	1.024514
H	0.650275	-0.442391	1.333658
H	-1.060902	-0.334019	1.347474
H	1.558768	2.309735	-0.608134
H	-3.724815	-0.150145	-0.966820
O	-2.130473	0.438184	1.648661
H	-1.934219	1.349276	1.319454
O	1.919716	0.396397	1.699719
H	1.763190	1.290884	1.343556
H	-2.871199	0.095427	1.100107
H	2.644276	0.039465	1.166737
O	1.315314	2.720487	0.269217
H	1.817829	3.535748	0.333687
O	-3.817550	-0.693856	-0.179460
H	-3.224212	-1.439090	-0.343212
O	3.326245	-0.675291	-0.604099
H	4.125355	-1.170435	-0.793002
H	2.583331	-1.294793	-0.701025
O	1.968613	1.456187	-1.933484
H	1.162040	0.957851	-2.109466
H	2.601162	0.784395	-1.629849
O	-1.431051	2.852780	0.742414
H	-1.523122	3.538935	1.404825
H	-0.482653	2.828651	0.512209

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	F4	1.397183
B1	F2	1.383209
B1	O5	1.489534
B1	F3	1.404302
O5	H6	1.014987
O5	H7	1.087941
H8	O16	0.998865
H9	O18	0.961331
O10	H11	0.988424
O10	H14	0.983397
O12	H15	0.967707
O12	H13	0.975428
O16	H17	0.959858
O18	H19	0.966560
O20	H22	0.972162
O20	H21	0.958868
O23	H25	0.971399
O23	H24	0.964297
O26	H28	0.976235
O26	H27	0.958162

Total SCF energy

	Value	Units
Total Energy	-934.27183232	Eh
Nuclear Repulsion	952.47745112	Eh
Electronic Energy	-1886.74928344	Eh
One Electron Energy	-3193.08943129	Eh
Two Electron Energy	1306.34014785	Eh
Potential Energy	-1862.90014260	Eh
Kinetic Energy	928.62831028	Eh
Virial Ratio	2.00607727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.50073	-2.88619	1.61455
y	15.87966	-14.24537	1.63430
z	5.65335	-5.90937	-0.25602
μ [Debye]			5.87548

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27183232	Eh
Dispersion correction	-0.01178319	Eh
Final Single Point Energy	-934.1814502	Eh
Nuclear Repulsion	952.47745112	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.227323	-1.323841	-0.420040
F	-1.348047	-2.113961	-0.607755
F	0.943214	-2.049010	-0.703791
F	-0.291039	-0.206624	-1.252842
O	-0.189303	-0.907599	1.007487
H	0.653490	-0.435582	1.319426
H	-1.056572	-0.338089	1.334109
H	1.563041	2.327005	-0.603633
H	-3.756154	-0.142680	-0.946401
O	-2.123561	0.433182	1.649967
H	-1.931023	1.345934	1.322787
O	1.914313	0.408220	1.699804
H	1.758725	1.302100	1.342508
H	-2.871468	0.093676	1.108921
H	2.640846	0.050136	1.171043
O	1.312760	2.732949	0.272278
H	1.809576	3.550844	0.344392
O	-3.828184	-0.690139	-0.159808
H	-3.228287	-1.426915	-0.335704
O	3.316023	-0.687491	-0.605114
H	4.117956	-1.181292	-0.786203
H	2.577619	-1.312008	-0.700273
O	1.992265	1.474924	-1.931699
H	1.186294	0.982565	-2.128854
H	2.614795	0.795559	-1.624202
O	-1.436016	2.849177	0.741908
H	-1.532142	3.536930	1.401428
H	-0.487643	2.829006	0.512561

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	F4	1.394917
B1	F2	1.384034
B1	O5	1.487460
B1	F3	1.405895
O5	H6	1.015089
O5	H7	1.087740
H8	O16	0.997322
H9	O18	0.961056
O10	H11	0.988551
O10	H14	0.983545
O12	H15	0.967297
O12	H13	0.975136
O16	H17	0.959676
O18	H19	0.966258
O20	H22	0.971760
O20	H21	0.959025
O23	H25	0.971409
O23	H24	0.964820
O26	H28	0.975919
O26	H27	0.957711

Total SCF energy

	Value	Units
Total Energy	-934.27130637	Eh
Nuclear Repulsion	950.64439399	Eh
Electronic Energy	-1884.91570036	Eh
One Electron Energy	-3189.45291873	Eh
Two Electron Energy	1304.53721838	Eh
Potential Energy	-1862.90213237	Eh
Kinetic Energy	928.63082600	Eh
Virial Ratio	2.00607397

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43396	-2.83899	1.59497
y	16.11994	-14.41878	1.70116
z	5.71792	-5.96846	-0.25054
μ [Debye]			5.96140

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27130637	Eh
Dispersion correction	-0.01173252	Eh
Final Single Point Energy	-934.18142999	Eh
Nuclear Repulsion	950.64439399	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF12_orca
B	-0.227323	-1.323841	-0.420040
F	-1.348047	-2.113961	-0.607755
F	0.943214	-2.049010	-0.703791
F	-0.291039	-0.206624	-1.252842
O	-0.189303	-0.907599	1.007487
H	0.653490	-0.435582	1.319426
H	-1.056572	-0.338089	1.334109
H	1.563041	2.327005	-0.603633
H	-3.756154	-0.142680	-0.946401
O	-2.123561	0.433182	1.649967
H	-1.931023	1.345934	1.322787
O	1.914313	0.408220	1.699804
H	1.758725	1.302100	1.342508
H	-2.871468	0.093676	1.108921
H	2.640846	0.050136	1.171043
O	1.312760	2.732949	0.272278
H	1.809576	3.550844	0.344392
O	-3.828184	-0.690139	-0.159808
H	-3.228287	-1.426915	-0.335704
O	3.316023	-0.687491	-0.605114
H	4.117956	-1.181292	-0.786203
H	2.577619	-1.312008	-0.700273
O	1.992265	1.474924	-1.931699
H	1.186294	0.982565	-2.128854
H	2.614795	0.795559	-1.624202
O	-1.436016	2.849177	0.741908
H	-1.532142	3.536930	1.401428
H	-0.487643	2.829006	0.512561

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	F4	1.394917
B1	F2	1.384034
B1	O5	1.487460
B1	F3	1.405895
O5	H6	1.015089
O5	H7	1.087740
H8	O16	0.997322
H9	O18	0.961056
O10	H11	0.988551
O10	H14	0.983545
O12	H15	0.967297
O12	H13	0.975136
O16	H17	0.959676
O18	H19	0.966258
O20	H22	0.971760
O20	H21	0.959025
O23	H25	0.971409
O23	H24	0.964820
O26	H28	0.975919
O26	H27	0.957711

Total SCF energy

	Value	Units
Total Energy	-934.27130370	Eh
Nuclear Repulsion	950.64439399	Eh
Electronic Energy	-1884.91569769	Eh
One Electron Energy	-3189.45277360	Eh
Two Electron Energy	1304.53707592	Eh
Potential Energy	-1862.90195222	Eh
Kinetic Energy	928.63064852	Eh
Virial Ratio	2.00607416

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	4.43396	-2.83898	1.59498
y	16.11994	-14.41879	1.70116
z	5.71792	-5.96847	-0.25054
μ [Debye]			5.96141

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2713037	Eh
Dispersion correction	-0.01173252	Eh
Final Single Point Energy	-934.18142732	Eh
Nuclear Repulsion	950.64439399	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF12_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495729
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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