/8H2O/8h2O-BF3/gas CONF8

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.615436	-1.153113	0.063999
F	1.942354	-1.519181	-0.056177
F	0.156270	-0.641284	-1.158400
F	-0.177441	-2.239795	0.440700
O	0.510318	-0.110489	1.137028
H	0.694291	0.904044	0.832316
H	-0.338965	-0.103512	1.688857
H	1.346372	1.244620	-2.407879
H	-2.022706	-2.150270	0.513831
O	-1.742359	0.170977	2.361734
H	-2.352747	-0.502468	2.026930
O	0.771584	2.207511	0.409121
H	-0.157076	2.492310	0.337221
H	-2.010595	1.001635	1.933757
H	1.167254	2.203257	-0.505326
O	1.888324	1.901716	-1.959794
H	2.710704	1.419548	-1.724201
O	-2.920171	-1.798703	0.622864
H	-3.501967	-2.558493	0.696988
O	-2.040195	2.275712	0.453584
H	-2.637769	3.023410	0.384764
H	-2.307547	1.629478	-0.246586
O	3.934744	0.324223	-1.068957
H	4.337751	0.665993	-0.268004
H	3.413796	-0.437608	-0.784881
O	-2.628031	0.342087	-1.280430
H	-2.952730	-0.395544	-0.741787
H	-1.763092	0.046504	-1.584730

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	1.381723
B1	O5	1.499835
B1	F3	1.402520
B1	F4	1.396938
O5	H6	1.075162
O5	H7	1.012840
H8	O16	0.962428
H9	O18	0.970016
O10	H14	0.972166
O10	H11	0.968605
O12	H13	0.974007
O12	H15	0.996387
O16	H17	0.981987
O18	H19	0.959824
O20	H22	0.989613
O20	H21	0.959627
O23	H24	0.959556
O23	H25	0.965646
O26	H28	0.963373
O26	H27	0.969363

Total SCF energy

	Value	Units
Total Energy	-934.27040965	Eh
Nuclear Repulsion	954.50427633	Eh
Electronic Energy	-1888.77468598	Eh
One Electron Energy	-3196.72560193	Eh
Two Electron Energy	1307.95091596	Eh
Potential Energy	-1862.87286652	Eh
Kinetic Energy	928.60245687	Eh
Virial Ratio	2.00610375

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.32012	6.55799	-1.76214
y	13.12293	-13.08994	0.03298
z	0.98773	-0.78618	0.20154
μ [Debye]			4.50897

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27040965	Eh
Dispersion correction	-0.01199552	Eh
Final Single Point Energy	-934.18017665	Eh
Nuclear Repulsion	954.50427633	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.614454	-1.153645	0.062837
F	1.940938	-1.523939	-0.064773
F	0.150479	-0.638168	-1.157411
F	-0.180210	-2.239638	0.439202
O	0.513534	-0.111661	1.135793
H	0.697304	0.904622	0.830548
H	-0.336574	-0.103474	1.687532
H	1.351631	1.249568	-2.407267
H	-2.022574	-2.153979	0.514507
O	-1.738630	0.174615	2.359164
H	-2.347957	-0.500019	2.025307
O	0.772555	2.208947	0.409458
H	-0.156858	2.490452	0.334327
H	-2.007892	1.003559	1.928959
H	1.170860	2.206502	-0.503500
O	1.891366	1.905563	-1.958700
H	2.711257	1.421983	-1.719994
O	-2.919144	-1.800246	0.623174
H	-3.503747	-2.556875	0.699154
O	-2.040867	2.274296	0.448637
H	-2.640164	3.020074	0.384581
H	-2.311108	1.626653	-0.249402
O	3.934290	0.323008	-1.065678
H	4.334804	0.666352	-0.264609
H	3.415247	-0.439733	-0.781372
O	-2.632529	0.340898	-1.277435
H	-2.957421	-0.396046	-0.737734
H	-1.767260	0.042994	-1.578745

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	1.383099
B1	O5	1.499050
B1	F3	1.403565
B1	F4	1.397327
O5	H6	1.076929
O5	H7	1.013492
H8	O16	0.960654
H9	O18	0.969935
O10	H14	0.971970
O10	H11	0.968437
O12	H13	0.974011
O12	H15	0.996065
O16	H17	0.981352
O18	H19	0.959177
O20	H22	0.989813
O20	H21	0.958877
O23	H24	0.959171
O23	H25	0.965406
O26	H28	0.963444
O26	H27	0.969494

Total SCF energy

	Value	Units
Total Energy	-934.27048608	Eh
Nuclear Repulsion	954.50912941	Eh
Electronic Energy	-1888.77961549	Eh
One Electron Energy	-3196.72880344	Eh
Two Electron Energy	1307.94918795	Eh
Potential Energy	-1862.87627742	Eh
Kinetic Energy	928.60579133	Eh
Virial Ratio	2.00610021

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.30062	6.53853	-1.76209
y	13.12427	-13.09312	0.03115
z	1.01756	-0.80312	0.21444
μ [Debye]			4.51262

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27048608	Eh
Dispersion correction	-0.01199765	Eh
Final Single Point Energy	-934.18023184	Eh
Nuclear Repulsion	954.50912941	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.612061	-1.152912	0.059621
F	1.937275	-1.531006	-0.078814
F	0.141869	-0.632306	-1.158040
F	-0.185236	-2.237481	0.436898
O	0.521012	-0.113077	1.133067
H	0.703655	0.905956	0.827257
H	-0.330218	-0.102039	1.684900
H	1.360431	1.263033	-2.408839
H	-2.023460	-2.158343	0.512234
O	-1.729882	0.180076	2.353373
H	-2.339522	-0.495488	2.022503
O	0.773733	2.210018	0.409578
H	-0.157008	2.487271	0.333368
H	-1.999120	1.006797	1.918730
H	1.171550	2.210131	-0.503110
O	1.900240	1.913724	-1.955228
H	2.715939	1.424371	-1.716784
O	-2.918596	-1.802801	0.627003
H	-3.507088	-2.555522	0.704689
O	-2.042959	2.269497	0.441120
H	-2.643105	3.014317	0.382776
H	-2.315673	1.620853	-0.256174
O	3.934140	0.321723	-1.056136
H	4.329142	0.663895	-0.252162
H	3.415803	-0.443104	-0.776519
O	-2.644025	0.337333	-1.270761
H	-2.967053	-0.399139	-0.728806
H	-1.778188	0.037114	-1.569140

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	1.385031
B1	O5	1.497275
B1	F3	1.405279
B1	F4	1.397967
O5	H6	1.079494
O5	H7	1.014512
H8	O16	0.959456
H9	O18	0.969974
O10	H14	0.972045
O10	H11	0.968258
O12	H13	0.974144
O12	H15	0.995619
O16	H17	0.980656
O18	H19	0.958617
O20	H21	0.958299
O20	H22	0.990621
O23	H24	0.958896
O23	H25	0.965308
O26	H28	0.963761
O26	H27	0.969770

Total SCF energy

	Value	Units
Total Energy	-934.27059388	Eh
Nuclear Repulsion	954.58803232	Eh
Electronic Energy	-1888.85862621	Eh
One Electron Energy	-3196.88230094	Eh
Two Electron Energy	1308.02367473	Eh
Potential Energy	-1862.87386751	Eh
Kinetic Energy	928.60327363	Eh
Virial Ratio	2.00610306

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.26888	6.50177	-1.76711
y	13.11826	-13.08527	0.03299
z	1.05987	-0.84046	0.21941
μ [Debye]			4.52691

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27059388	Eh
Dispersion correction	-0.01200277	Eh
Final Single Point Energy	-934.18026874	Eh
Nuclear Repulsion	954.58803232	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.610262	-1.151113	0.055797
F	1.933873	-1.535018	-0.088972
F	0.137045	-0.626785	-1.160033
F	-0.189160	-2.234260	0.433777
O	0.527446	-0.113676	1.130247
H	0.708560	0.907011	0.824053
H	-0.324545	-0.100597	1.682027
H	1.367918	1.272325	-2.411629
H	-2.024890	-2.159912	0.515198
O	-1.721911	0.184443	2.347505
H	-2.331632	-0.493473	2.021477
O	0.773717	2.209825	0.409924
H	-0.157641	2.483665	0.327460
H	-1.992591	1.008635	1.908098
H	1.178423	2.214398	-0.499912
O	1.906751	1.920486	-1.952598
H	2.720195	1.428740	-1.711166
O	-2.920051	-1.803823	0.628503
H	-3.510001	-2.554886	0.711004
O	-2.042455	2.265867	0.434667
H	-2.643777	3.010391	0.383261
H	-2.325796	1.613243	-0.256014
O	3.933935	0.320396	-1.047994
H	4.323220	0.660188	-0.240103
H	3.413679	-0.445437	-0.774442
O	-2.652830	0.333284	-1.266611
H	-2.974915	-0.402274	-0.722348
H	-1.787162	0.031427	-1.564535

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	1.385744
B1	O5	1.495853
B1	F3	1.406093
B1	F4	1.398267
O5	H6	1.080907
O5	H7	1.015146
H8	O16	0.959772
H9	O18	0.970026
O10	H14	0.972440
O10	H11	0.968310
O12	H13	0.974277
O12	H15	0.995796
O16	H17	0.980711
O18	H19	0.958615
O20	H21	0.958408
O20	H22	0.991585
O23	H24	0.959004
O23	H25	0.965400
O26	H28	0.963980
O26	H27	0.970055

Total SCF energy

	Value	Units
Total Energy	-934.27072225	Eh
Nuclear Repulsion	954.78908266	Eh
Electronic Energy	-1889.05980491	Eh
One Electron Energy	-3197.29128973	Eh
Two Electron Energy	1308.23148482	Eh
Potential Energy	-1862.86957403	Eh
Kinetic Energy	928.59885178	Eh
Virial Ratio	2.00610799

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.24937	6.47402	-1.77535
y	13.10039	-13.06823	0.03215
z	1.10911	-0.87723	0.23188
μ [Debye]			4.55163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27072225	Eh
Dispersion correction	-0.01200916	Eh
Final Single Point Energy	-934.18028482	Eh
Nuclear Repulsion	954.78908266	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.609141	-1.148465	0.051236
F	1.930713	-1.537773	-0.097718
F	0.134703	-0.621161	-1.162951
F	-0.192867	-2.229728	0.429758
O	0.533702	-0.113297	1.126899
H	0.712526	0.908879	0.820472
H	-0.318729	-0.098869	1.678785
H	1.376536	1.282904	-2.415253
H	-2.027364	-2.159277	0.516841
O	-1.713642	0.187502	2.342542
H	-2.324621	-0.491944	2.021957
O	0.772807	2.209014	0.408416
H	-0.159411	2.479391	0.323021
H	-1.985314	1.009975	1.899509
H	1.180849	2.216581	-0.500201
O	1.915185	1.927814	-1.949964
H	2.726150	1.433149	-1.705028
O	-2.922700	-1.804168	0.632626
H	-3.512097	-2.555443	0.718715
O	-2.043842	2.259777	0.433012
H	-2.644578	3.005141	0.383519
H	-2.325586	1.609164	-0.261042
O	3.933594	0.319094	-1.038682
H	4.316459	0.654332	-0.225564
H	3.409700	-0.447459	-0.773499
O	-2.663740	0.328409	-1.261421
H	-2.982574	-0.407409	-0.715187
H	-1.799395	0.027147	-1.564118

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	1.385749
B1	O5	1.494762
B1	F3	1.406197
B1	F4	1.398437
O5	H6	1.081998
O5	H7	1.015591
H8	O16	0.960492
H9	O18	0.970121
O10	H14	0.972906
O10	H11	0.968358
O12	H13	0.974385
O12	H15	0.996062
O16	H17	0.980995
O18	H19	0.958757
O20	H21	0.958593
O20	H22	0.992163
O23	H24	0.959235
O23	H25	0.965604
O26	H28	0.964094
O26	H27	0.970286

Total SCF energy

	Value	Units
Total Energy	-934.27085412	Eh
Nuclear Repulsion	955.03110801	Eh
Electronic Energy	-1889.30196214	Eh
One Electron Energy	-3197.78151985	Eh
Two Electron Energy	1308.47955771	Eh
Potential Energy	-1862.86765700	Eh
Kinetic Energy	928.59680288	Eh
Virial Ratio	2.00611035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23248	6.45219	-1.78029
y	13.07821	-13.04265	0.03557
z	1.14694	-0.91934	0.22759
μ [Debye]			4.56285

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27085412	Eh
Dispersion correction	-0.01201622	Eh
Final Single Point Energy	-934.1802989	Eh
Nuclear Repulsion	955.03110801	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.608652	-1.143817	0.043707
F	1.926976	-1.539984	-0.107510
F	0.135472	-0.613166	-1.168318
F	-0.197836	-2.221841	0.422368
O	0.541178	-0.111307	1.121621
H	0.716357	0.912567	0.814904
H	-0.310959	-0.096401	1.674527
H	1.389961	1.298412	-2.420969
H	-2.032354	-2.154694	0.516893
O	-1.703295	0.190761	2.337631
H	-2.317322	-0.489757	2.025416
O	0.772314	2.207639	0.402655
H	-0.160676	2.476252	0.321248
H	-1.974978	1.011318	1.889597
H	1.177254	2.216520	-0.507611
O	1.929451	1.937326	-1.946659
H	2.737149	1.437739	-1.699163
O	-2.928136	-1.803204	0.641502
H	-3.513314	-2.557806	0.730380
O	-2.041955	2.252210	0.430550
H	-2.643392	2.997986	0.387428
H	-2.334024	1.599857	-0.258529
O	3.931336	0.318117	-1.023810
H	4.306554	0.642917	-0.202600
H	3.401565	-0.449638	-0.772690
O	-2.676083	0.319990	-1.257548
H	-2.989545	-0.415599	-0.707364
H	-1.814819	0.021122	-1.570934

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	1.384844
B1	O5	1.494165
B1	F3	1.405167
B1	F4	1.398550
O5	H6	1.083089
O5	H7	1.015906
H8	O16	0.961369
H9	O18	0.970308
O10	H14	0.973581
O10	H11	0.968304
O12	H13	0.974295
O12	H15	0.996313
O16	H17	0.981436
O18	H19	0.959040
O20	H21	0.959045
O20	H22	0.992824
O23	H24	0.959515
O23	H25	0.966005
O26	H28	0.964007
O26	H27	0.970594

Total SCF energy

	Value	Units
Total Energy	-934.27102059	Eh
Nuclear Repulsion	955.43659093	Eh
Electronic Energy	-1889.70761152	Eh
One Electron Energy	-3198.60734617	Eh
Two Electron Energy	1308.89973465	Eh
Potential Energy	-1862.87033073	Eh
Kinetic Energy	928.59931014	Eh
Virial Ratio	2.00610781

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23228	6.43330	-1.79898
y	13.03367	-12.99916	0.03451
z	1.20619	-0.98455	0.22163
μ [Debye]			4.60806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27102059	Eh
Dispersion correction	-0.01202473	Eh
Final Single Point Energy	-934.18030196	Eh
Nuclear Repulsion	955.43659093	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.609110	-1.143731	0.042479
F	1.927258	-1.540281	-0.107085
F	0.137472	-0.613311	-1.169646
F	-0.198177	-2.221233	0.420946
O	0.540694	-0.110709	1.120603
H	0.715549	0.912890	0.812960
H	-0.310622	-0.096707	1.674433
H	1.390809	1.297046	-2.420621
H	-2.032815	-2.153351	0.518985
O	-1.703712	0.189616	2.339752
H	-2.317922	-0.490451	2.027316
O	0.771483	2.208568	0.401717
H	-0.161531	2.476382	0.316912
H	-1.975443	1.010511	1.892658
H	1.181325	2.218544	-0.506689
O	1.929080	1.936708	-1.946736
H	2.737266	1.438243	-1.698551
O	-2.928972	-1.802539	0.641935
H	-3.512678	-2.558334	0.730762
O	-2.042464	2.251599	0.432941
H	-2.644061	2.997000	0.388178
H	-2.331248	1.600553	-0.258042
O	3.929651	0.318122	-1.023133
H	4.305654	0.642162	-0.202262
H	3.399863	-0.449240	-0.771686
O	-2.675881	0.319701	-1.258778
H	-2.988748	-0.415696	-0.708195
H	-1.815411	0.021457	-1.574432

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	1.384607
B1	O5	1.494713
B1	F3	1.404648
B1	F4	1.398556
O5	H6	1.083039
O5	H7	1.015708
H8	O16	0.960974
H9	O18	0.970197
O10	H14	0.973447
O10	H11	0.968174
O12	H13	0.974388
O12	H15	0.996630
O16	H17	0.981442
O18	H19	0.959077
O20	H21	0.958929
O20	H22	0.992328
O23	H24	0.959275
O23	H25	0.965787
O26	H28	0.963844
O26	H27	0.970482

Total SCF energy

	Value	Units
Total Energy	-934.27100857	Eh
Nuclear Repulsion	955.41048498	Eh
Electronic Energy	-1889.68149355	Eh
One Electron Energy	-3198.55463341	Eh
Two Electron Energy	1308.87313986	Eh
Potential Energy	-1862.87375416	Eh
Kinetic Energy	928.60274559	Eh
Virial Ratio	2.00610408

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.23024	6.43929	-1.79095
y	13.03381	-12.99816	0.03566
z	1.21144	-0.99339	0.21805
μ [Debye]			4.58675

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27100857	Eh
Dispersion correction	-0.01202332	Eh
Final Single Point Energy	-934.18031187	Eh
Nuclear Repulsion	955.41048498	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.608976	-1.143364	0.038494
F	1.926746	-1.543192	-0.110402
F	0.139042	-0.611901	-1.173330
F	-0.200626	-2.219457	0.416829
O	0.541117	-0.109502	1.117174
H	0.715063	0.914700	0.809092
H	-0.307843	-0.097686	1.673895
H	1.396570	1.297764	-2.421447
H	-2.033436	-2.152180	0.523358
O	-1.702040	0.188677	2.344575
H	-2.316275	-0.491360	2.032571
O	0.771260	2.211068	0.397642
H	-0.161864	2.478107	0.311680
H	-1.974936	1.009237	1.898229
H	1.184079	2.221246	-0.509610
O	1.932357	1.938167	-1.947416
H	2.738707	1.439504	-1.693682
O	-2.929881	-1.801527	0.643341
H	-3.512487	-2.558015	0.732551
O	-2.043062	2.250137	0.434094
H	-2.647045	2.993362	0.390297
H	-2.329547	1.599969	-0.257604
O	3.927398	0.316708	-1.019151
H	4.301799	0.640717	-0.197817
H	3.396516	-0.449655	-0.767886
O	-2.677417	0.318424	-1.260623
H	-2.989522	-0.416627	-0.709506
H	-1.818132	0.020222	-1.578624

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	1.385117
B1	O5	1.495669
B1	F3	1.404211
B1	F4	1.398774
O5	H6	1.083587
O5	H7	1.015289
H8	O16	0.960151
H9	O18	0.970035
O10	H14	0.973147
O10	H11	0.968030
O12	H13	0.974382
O12	H15	0.996810
O16	H17	0.981451
O18	H19	0.958990
O20	H21	0.958695
O20	H22	0.991584
O23	H24	0.959035
O23	H25	0.965548
O26	H28	0.963545
O26	H27	0.970278

Total SCF energy

	Value	Units
Total Energy	-934.27094101	Eh
Nuclear Repulsion	955.24311475	Eh
Electronic Energy	-1889.51405577	Eh
One Electron Energy	-3198.21232451	Eh
Two Electron Energy	1308.69826875	Eh
Potential Energy	-1862.87508569	Eh
Kinetic Energy	928.60414467	Eh
Virial Ratio	2.00610249

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.22573	6.43910	-1.78663
y	13.03034	-12.99657	0.03377
z	1.24967	-1.02426	0.22542
μ [Debye]			4.57806

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27094101	Eh
Dispersion correction	-0.01201862	Eh
Final Single Point Energy	-934.1803167	Eh
Nuclear Repulsion	955.24311475	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.608082	-1.142516	0.033932
F	1.925006	-1.546548	-0.115355
F	0.139341	-0.609657	-1.177514
F	-0.204026	-2.216556	0.413172
O	0.543459	-0.108139	1.112525
H	0.715785	0.916697	0.803704
H	-0.303378	-0.097353	1.671932
H	1.403208	1.303843	-2.425434
H	-2.034829	-2.150824	0.522578
O	-1.697201	0.188825	2.347259
H	-2.312430	-0.491244	2.037425
O	0.770809	2.212785	0.394514
H	-0.162518	2.478440	0.306978
H	-1.970725	1.008487	1.899801
H	1.186268	2.224259	-0.511705
O	1.938142	1.941261	-1.946171
H	2.742561	1.439811	-1.691975
O	-2.931048	-1.801087	0.647869
H	-3.513108	-2.557974	0.736297
O	-2.043745	2.247828	0.433200
H	-2.649702	2.989509	0.392035
H	-2.331893	1.596975	-0.257090
O	3.925258	0.316023	-1.011052
H	4.296182	0.637845	-0.187163
H	3.393816	-0.451664	-0.764139
O	-2.682081	0.315854	-1.260299
H	-2.992080	-0.419098	-0.707755
H	-1.823670	0.017846	-1.580832

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	1.385575
B1	O5	1.495819
B1	F3	1.404015
B1	F4	1.398894
O5	H6	1.084138
O5	H7	1.014981
H8	O16	0.960286
H9	O18	0.970166
O10	H14	0.973078
O10	H11	0.967986
O12	H13	0.974338
O12	H15	0.996981
O16	H17	0.981406
O18	H19	0.958901
O20	H21	0.958629
O20	H22	0.991534
O23	H24	0.959139
O23	H25	0.965785
O26	H28	0.963545
O26	H27	0.970339

Total SCF energy

	Value	Units
Total Energy	-934.27091406	Eh
Nuclear Repulsion	955.18453294	Eh
Electronic Energy	-1889.45544700	Eh
One Electron Energy	-3198.09852325	Eh
Two Electron Energy	1308.64307624	Eh
Potential Energy	-1862.87313669	Eh
Kinetic Energy	928.60222263	Eh
Virial Ratio	2.00610454

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21671	6.43039	-1.78633
y	13.02134	-12.98915	0.03219
z	1.28200	-1.06175	0.22025
μ [Debye]			4.57560

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27091406	Eh
Dispersion correction	-0.01201617	Eh
Final Single Point Energy	-934.18031866	Eh
Nuclear Repulsion	955.18453294	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF8_orca
B	0.608082	-1.142516	0.033932
F	1.925006	-1.546548	-0.115355
F	0.139341	-0.609657	-1.177514
F	-0.204026	-2.216556	0.413172
O	0.543459	-0.108139	1.112525
H	0.715785	0.916697	0.803704
H	-0.303378	-0.097353	1.671932
H	1.403208	1.303843	-2.425434
H	-2.034829	-2.150824	0.522578
O	-1.697201	0.188825	2.347259
H	-2.312430	-0.491244	2.037425
O	0.770809	2.212785	0.394514
H	-0.162518	2.478440	0.306978
H	-1.970725	1.008487	1.899801
H	1.186268	2.224259	-0.511705
O	1.938142	1.941261	-1.946171
H	2.742561	1.439811	-1.691975
O	-2.931048	-1.801087	0.647869
H	-3.513108	-2.557974	0.736297
O	-2.043745	2.247828	0.433200
H	-2.649702	2.989509	0.392035
H	-2.331893	1.596975	-0.257090
O	3.925258	0.316023	-1.011052
H	4.296182	0.637845	-0.187163
H	3.393816	-0.451664	-0.764139
O	-2.682081	0.315854	-1.260299
H	-2.992080	-0.419098	-0.707755
H	-1.823670	0.017846	-1.580832

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	1.385575
B1	O5	1.495819
B1	F3	1.404015
B1	F4	1.398894
O5	H6	1.084138
O5	H7	1.014981
H8	O16	0.960286
H9	O18	0.970166
O10	H14	0.973078
O10	H11	0.967986
O12	H13	0.974338
O12	H15	0.996981
O16	H17	0.981406
O18	H19	0.958901
O20	H21	0.958629
O20	H22	0.991534
O23	H24	0.959139
O23	H25	0.965785
O26	H28	0.963545
O26	H27	0.970339

Total SCF energy

	Value	Units
Total Energy	-934.27090727	Eh
Nuclear Repulsion	955.18453294	Eh
Electronic Energy	-1889.45544021	Eh
One Electron Energy	-3198.09807273	Eh
Two Electron Energy	1308.64263252	Eh
Potential Energy	-1862.87269314	Eh
Kinetic Energy	928.60178587	Eh
Virial Ratio	2.00610501

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.21671	6.43042	-1.78629
y	13.02134	-12.98906	0.03228
z	1.28200	-1.06171	0.22028
μ [Debye]			4.57552

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27090727	Eh
Dispersion correction	-0.01201617	Eh
Final Single Point Energy	-934.18031187	Eh
Nuclear Repulsion	955.18453294	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF8_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495815
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