/8H2O/8h2O-BF3/gas CONF98

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.035266	-1.325240	-0.508944
F	0.944099	-1.100481	-1.556824
F	-1.269649	-1.181959	-0.990408
F	0.217679	-2.557100	0.068761
O	0.315069	-0.278629	0.541718
H	0.239298	0.677016	0.199187
H	-0.293957	-0.329030	1.427483
H	2.781028	-0.285778	-0.835615
H	-1.873092	-3.076323	1.536968
O	-1.192183	-0.262116	2.473093
H	-1.657718	0.589459	2.313516
O	0.036153	2.128713	-0.287929
H	0.946362	2.522943	-0.246466
H	-1.825296	-0.993387	2.302825
H	-0.186533	1.997574	-1.235759
O	3.401609	0.188158	-0.270573
H	3.271943	-0.205384	0.595675
O	-2.584098	-2.428955	1.556727
H	-2.674605	-2.167558	0.634824
O	-0.507244	1.266999	-2.821630
H	-1.350847	0.817892	-2.717338
H	0.127365	0.542600	-2.842420
O	2.577422	2.778351	-0.123816
H	2.969659	1.879811	-0.173201
H	3.030023	3.308475	-0.781189
O	-2.043354	2.188666	1.650375
H	-1.393291	2.339163	0.943092
H	-1.921856	2.907298	2.272868

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	1.372770
B1	F2	1.405186
B1	O5	1.509164
B1	F3	1.398263
O5	H6	1.018001
O5	H7	1.076119
H8	O16	0.963851
H9	O18	0.961772
O10	H11	0.983548
O10	H14	0.982131
O12	H13	0.992782
O12	H15	0.982430
O16	H17	0.960247
O18	H19	0.962510
O20	H21	0.961374
O20	H22	0.963283
O23	H24	0.981663
O23	H25	0.958133
O26	H27	0.972358
O26	H28	0.958484

Total SCF energy

	Value	Units
Total Energy	-934.26185534	Eh
Nuclear Repulsion	940.43335102	Eh
Electronic Energy	-1874.69520636	Eh
One Electron Energy	-3168.65963037	Eh
Two Electron Energy	1293.96442401	Eh
Potential Energy	-1862.88434943	Eh
Kinetic Energy	928.62249409	Eh
Virial Ratio	2.00607282

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32807	-0.06724	0.26083
y	15.79070	-14.63674	1.15396
z	6.21674	-6.32207	-0.10533
μ [Debye]			3.01901

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26185534	Eh
Dispersion correction	-0.01158202	Eh
Final Single Point Energy	-934.17747424	Eh
Nuclear Repulsion	940.43335102	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.035054	-1.324494	-0.509465
F	0.943236	-1.098892	-1.557462
F	-1.269723	-1.181763	-0.990569
F	0.218415	-2.556003	0.068626
O	0.314921	-0.278149	0.541372
H	0.238692	0.677357	0.199360
H	-0.293852	-0.329289	1.426827
H	2.780545	-0.288062	-0.835500
H	-1.872458	-3.076193	1.537291
O	-1.190779	-0.261957	2.472595
H	-1.657504	0.588896	2.313149
O	0.035138	2.128389	-0.288464
H	0.944882	2.523659	-0.245919
H	-1.823361	-0.993965	2.304356
H	-0.186692	1.998826	-1.236664
O	3.400115	0.187617	-0.270883
H	3.271298	-0.205125	0.596255
O	-2.583487	-2.428898	1.557566
H	-2.675721	-2.167514	0.635960
O	-0.505953	1.266690	-2.821719
H	-1.350750	0.819282	-2.719095
H	0.127784	0.541694	-2.842382
O	2.576683	2.777914	-0.125039
H	2.970849	1.879971	-0.169748
H	3.031619	3.307640	-0.781354
O	-2.043789	2.188102	1.650221
H	-1.393570	2.338648	0.942979
H	-1.922340	2.906792	2.272707

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	1.372744
B1	F2	1.404987
B1	O5	1.509113
B1	F3	1.397954
O5	H6	1.017730
O5	H7	1.075756
H8	O16	0.963810
H9	O18	0.961751
O10	H11	0.983466
O10	H14	0.981988
O12	H13	0.992815
O12	H15	0.982384
O16	H17	0.960608
O18	H19	0.962386
O20	H21	0.961451
O20	H22	0.963156
O23	H24	0.981666
O23	H25	0.958293
O26	H27	0.972440
O26	H28	0.958517

Total SCF energy

	Value	Units
Total Energy	-934.26190359	Eh
Nuclear Repulsion	940.56304179	Eh
Electronic Energy	-1874.82494538	Eh
One Electron Energy	-3168.92964397	Eh
Two Electron Energy	1294.10469859	Eh
Potential Energy	-1862.88620669	Eh
Kinetic Energy	928.62430310	Eh
Virial Ratio	2.00607092

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33004	-0.06851	0.26153
y	15.78340	-14.63017	1.15323
z	6.22460	-6.32513	-0.10053
μ [Debye]			3.01655

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26190359	Eh
Dispersion correction	-0.01158307	Eh
Final Single Point Energy	-934.17749487	Eh
Nuclear Repulsion	940.56304179	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.034837	-1.324076	-0.509774
F	0.942449	-1.098780	-1.558233
F	-1.269944	-1.181874	-0.990529
F	0.218774	-2.555252	0.068849
O	0.314962	-0.277470	0.540707
H	0.238298	0.677838	0.198458
H	-0.293212	-0.328582	1.426450
H	2.780404	-0.288161	-0.834755
H	-1.871586	-3.076430	1.537369
O	-1.189793	-0.262215	2.472371
H	-1.656534	0.588753	2.313724
O	0.034732	2.129097	-0.288530
H	0.944747	2.523686	-0.246705
H	-1.822623	-0.993958	2.304340
H	-0.187149	1.998838	-1.236650
O	3.400193	0.186371	-0.269386
H	3.269773	-0.205982	0.597690
O	-2.582976	-2.429603	1.558671
H	-2.676515	-2.167460	0.637443
O	-0.505317	1.267221	-2.822513
H	-1.350589	0.820590	-2.720649
H	0.128275	0.542069	-2.841575
O	2.577239	2.777316	-0.124466
H	2.969952	1.879000	-0.172496
H	3.032032	3.308306	-0.779878
O	-2.044152	2.187453	1.650126
H	-1.394232	2.338100	0.942577
H	-1.922791	2.906379	2.272363

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	1.372746
B1	F2	1.404914
B1	O5	1.509094
B1	F3	1.397784
O5	H6	1.017657
O5	H7	1.075653
H8	O16	0.963826
H9	O18	0.961725
O10	H11	0.983444
O10	H14	0.981914
O12	H13	0.992762
O12	H15	0.982410
O16	H17	0.960610
O18	H19	0.962356
O20	H21	0.961426
O20	H22	0.963145
O23	H24	0.981581
O23	H25	0.958307
O26	H27	0.972479
O26	H28	0.958521

Total SCF energy

	Value	Units
Total Energy	-934.26189924	Eh
Nuclear Repulsion	940.55812361	Eh
Electronic Energy	-1874.82002285	Eh
One Electron Energy	-3168.91564598	Eh
Two Electron Energy	1294.09562313	Eh
Potential Energy	-1862.88782639	Eh
Kinetic Energy	928.62592716	Eh
Virial Ratio	2.00606915

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.32882	-0.07129	0.25753
y	15.78301	-14.62736	1.15565
z	6.22441	-6.32698	-0.10257
μ [Debye]			3.02074

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26189924	Eh
Dispersion correction	-0.01158337	Eh
Final Single Point Energy	-934.17750155	Eh
Nuclear Repulsion	940.55812361	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.034810	-1.323880	-0.510005
F	0.942850	-1.099028	-1.558297
F	-1.269835	-1.181065	-0.990967
F	0.218116	-2.555281	0.068382
O	0.315121	-0.277303	0.540495
H	0.238636	0.678109	0.198180
H	-0.292976	-0.328310	1.426472
H	2.779778	-0.288103	-0.833781
H	-1.871774	-3.076927	1.538617
O	-1.189480	-0.262192	2.472806
H	-1.656327	0.588619	2.313490
O	0.034542	2.129636	-0.288736
H	0.944577	2.523962	-0.246946
H	-1.822106	-0.994118	2.304574
H	-0.186969	1.998754	-1.236884
O	3.399676	0.186340	-0.268437
H	3.270489	-0.207204	0.598060
O	-2.582850	-2.429732	1.559228
H	-2.675620	-2.167983	0.637793
O	-0.505799	1.268271	-2.823056
H	-1.350534	0.820886	-2.720907
H	0.128356	0.543543	-2.843038
O	2.577070	2.777683	-0.124925
H	2.969316	1.879012	-0.170392
H	3.032346	3.306542	-0.781548
O	-2.044556	2.187185	1.649896
H	-1.394506	2.337905	0.942536
H	-1.923100	2.905853	2.272388

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	1.372764
B1	F2	1.404995
B1	O5	1.509122
B1	F3	1.397791
O5	H6	1.017763
O5	H7	1.075797
H8	O16	0.963838
H9	O18	0.961725
O10	H11	0.983467
O10	H14	0.981954
O12	H13	0.992675
O12	H15	0.982437
O16	H17	0.960408
O18	H19	0.962373
O20	H21	0.961335
O20	H22	0.963215
O23	H24	0.981598
O23	H25	0.958187
O26	H27	0.972440
O26	H28	0.958505

Total SCF energy

	Value	Units
Total Energy	-934.26186354	Eh
Nuclear Repulsion	940.51429730	Eh
Electronic Energy	-1874.77616083	Eh
One Electron Energy	-3168.82670971	Eh
Two Electron Energy	1294.05054887	Eh
Potential Energy	-1862.88725827	Eh
Kinetic Energy	928.62539473	Eh
Virial Ratio	2.00606969

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33132	-0.07137	0.25996
y	15.77806	-14.62694	1.15112
z	6.22718	-6.32912	-0.10194
μ [Debye]			3.01078

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26186354	Eh
Dispersion correction	-0.01158258	Eh
Final Single Point Energy	-934.1774868	Eh
Nuclear Repulsion	940.5142973	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.034630	-1.323542	-0.510516
F	0.942438	-1.098196	-1.558956
F	-1.270191	-1.180833	-0.990979
F	0.218398	-2.555014	0.067630
O	0.315073	-0.277096	0.540101
H	0.238430	0.678404	0.198066
H	-0.292822	-0.328502	1.426265
H	2.779736	-0.289531	-0.832717
H	-1.871089	-3.077083	1.539051
O	-1.188772	-0.262155	2.473154
H	-1.656005	0.588440	2.313715
O	0.034139	2.129887	-0.289307
H	0.944050	2.524348	-0.246993
H	-1.821266	-0.994340	2.305390
H	-0.187181	1.999841	-1.237614
O	3.399611	0.185343	-0.267740
H	3.269500	-0.206729	0.599254
O	-2.582202	-2.429951	1.560268
H	-2.675907	-2.168426	0.638851
O	-0.504997	1.268845	-2.823494
H	-1.350381	0.822481	-2.722269
H	0.128213	0.543283	-2.843264
O	2.576822	2.776746	-0.125246
H	2.969786	1.878422	-0.170952
H	3.032592	3.306525	-0.780756
O	-2.044673	2.186638	1.649826
H	-1.395026	2.337735	0.942208
H	-1.923658	2.905632	2.272020

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	1.372788
B1	F2	1.405035
B1	O5	1.509137
B1	F3	1.397773
O5	H6	1.017763
O5	H7	1.075856
H8	O16	0.963820
H9	O18	0.961723
O10	H11	0.983483
O10	H14	0.981982
O12	H13	0.992637
O12	H15	0.982436
O16	H17	0.960379
O18	H19	0.962385
O20	H21	0.961333
O20	H22	0.963216
O23	H24	0.981578
O23	H25	0.958168
O26	H27	0.972417
O26	H28	0.958500

Total SCF energy

	Value	Units
Total Energy	-934.26186845	Eh
Nuclear Repulsion	940.51600017	Eh
Electronic Energy	-1874.77786862	Eh
One Electron Energy	-3168.83456397	Eh
Two Electron Energy	1294.05669535	Eh
Potential Energy	-1862.88737288	Eh
Kinetic Energy	928.62550443	Eh
Virial Ratio	2.00606958

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33088	-0.07361	0.25727
y	15.77635	-14.62311	1.15324
z	6.23186	-6.33278	-0.10092
μ [Debye]			3.01430

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26186845	Eh
Dispersion correction	-0.01158196	Eh
Final Single Point Energy	-934.17749622	Eh
Nuclear Repulsion	940.51600017	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.034300	-1.323248	-0.510805
F	0.941985	-1.098125	-1.559385
F	-1.270539	-1.180796	-0.991131
F	0.218279	-2.554493	0.067771
O	0.314892	-0.276596	0.539578
H	0.237917	0.678768	0.197479
H	-0.292499	-0.328132	1.425976
H	2.779757	-0.289807	-0.832386
H	-1.870238	-3.077130	1.539588
O	-1.188121	-0.262230	2.473091
H	-1.655460	0.588433	2.314296
O	0.033877	2.130352	-0.289755
H	0.943936	2.524535	-0.247672
H	-1.820748	-0.994319	2.305514
H	-0.187664	2.000272	-1.237999
O	3.399238	0.184818	-0.266801
H	3.268811	-0.207864	0.599992
O	-2.581702	-2.430385	1.561079
H	-2.675577	-2.168493	0.639799
O	-0.504936	1.269583	-2.824357
H	-1.350048	0.822670	-2.723008
H	0.128848	0.544553	-2.843249
O	2.577115	2.776439	-0.124789
H	2.969487	1.877876	-0.170674
H	3.032785	3.305938	-0.780690
O	-2.045143	2.186211	1.649564
H	-1.395309	2.337253	0.942087
H	-1.923995	2.905089	2.271883

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	1.372794
B1	F2	1.405024
B1	O5	1.509144
B1	F3	1.397716
O5	H6	1.017682
O5	H7	1.075770
H8	O16	0.963801
H9	O18	0.961729
O10	H11	0.983488
O10	H14	0.981964
O12	H13	0.992652
O12	H15	0.982430
O16	H17	0.960490
O18	H19	0.962370
O20	H21	0.961362
O20	H22	0.963176
O23	H24	0.981568
O23	H25	0.958233
O26	H27	0.972431
O26	H28	0.958511

Total SCF energy

	Value	Units
Total Energy	-934.26183854	Eh
Nuclear Repulsion	940.50439665	Eh
Electronic Energy	-1874.76623519	Eh
One Electron Energy	-3168.80862540	Eh
Two Electron Energy	1294.04239021	Eh
Potential Energy	-1862.88690587	Eh
Kinetic Energy	928.62506733	Eh
Virial Ratio	2.00607002

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33386	-0.07596	0.25790
y	15.77402	-14.62153	1.15249
z	6.23368	-6.33415	-0.10047
μ [Debye]			3.01268

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26183854	Eh
Dispersion correction	-0.01158195	Eh
Final Single Point Energy	-934.17747563	Eh
Nuclear Repulsion	940.50439665	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.033853	-1.322605	-0.511286
F	0.941465	-1.097835	-1.559972
F	-1.270956	-1.179982	-0.991459
F	0.217693	-2.553793	0.067481
O	0.314713	-0.275843	0.538965
H	0.237440	0.679419	0.196787
H	-0.292038	-0.327514	1.425700
H	2.778808	-0.289975	-0.831319
H	-1.869300	-3.077769	1.540632
O	-1.186996	-0.262128	2.473366
H	-1.655071	0.588016	2.314100
O	0.033345	2.131217	-0.290169
H	0.943676	2.524745	-0.247891
H	-1.819132	-0.994761	2.306424
H	-0.187640	2.000452	-1.238440
O	3.399048	0.183628	-0.265705
H	3.267983	-0.208868	0.601133
O	-2.580378	-2.430605	1.562422
H	-2.675033	-2.169199	0.641094
O	-0.504392	1.270574	-2.825113
H	-1.349839	0.823979	-2.724913
H	0.129079	0.545293	-2.844236
O	2.577335	2.775842	-0.124415
H	2.968768	1.876861	-0.170203
H	3.033520	3.304829	-0.780415
O	-2.045572	2.185488	1.649521
H	-1.396455	2.336946	0.941459
H	-1.924682	2.904757	2.271443

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	1.372805
B1	F2	1.404999
B1	O5	1.509179
B1	F3	1.397653
O5	H6	1.017636
O5	H7	1.075693
H8	O16	0.963803
H9	O18	0.961732
O10	H11	0.983466
O10	H14	0.981945
O12	H13	0.992650
O12	H15	0.982421
O16	H17	0.960541
O18	H19	0.962361
O20	H21	0.961388
O20	H22	0.963163
O23	H24	0.981572
O23	H25	0.958263
O26	H27	0.972442
O26	H28	0.958514

Total SCF energy

	Value	Units
Total Energy	-934.26184571	Eh
Nuclear Repulsion	940.50794957	Eh
Electronic Energy	-1874.76979528	Eh
One Electron Energy	-3168.81597519	Eh
Two Electron Energy	1294.04617991	Eh
Potential Energy	-1862.88731408	Eh
Kinetic Energy	928.62546837	Eh
Virial Ratio	2.00606959

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33590	-0.08098	0.25492
y	15.76748	-14.61723	1.15026
z	6.23598	-6.33796	-0.10198
μ [Debye]			3.00585

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26184571	Eh
Dispersion correction	-0.01158206	Eh
Final Single Point Energy	-934.17749017	Eh
Nuclear Repulsion	940.50794957	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.033605	-1.322381	-0.511534
F	0.941082	-1.097420	-1.560310
F	-1.271278	-1.179644	-0.991469
F	0.217561	-2.553698	0.066930
O	0.314644	-0.275740	0.538819
H	0.237393	0.679597	0.196755
H	-0.291959	-0.327489	1.425705
H	2.779097	-0.290867	-0.830967
H	-1.868512	-3.077613	1.541110
O	-1.186797	-0.262257	2.473563
H	-1.654470	0.588156	2.314484
O	0.033182	2.131294	-0.290544
H	0.943453	2.524844	-0.247931
H	-1.819220	-0.994547	2.306162
H	-0.187626	2.000823	-1.238911
O	3.398774	0.183434	-0.265298
H	3.267787	-0.208937	0.601520
O	-2.580140	-2.431059	1.562911
H	-2.674575	-2.169295	0.641650
O	-0.504207	1.270791	-2.825657
H	-1.349733	0.824481	-2.725117
H	0.129049	0.545268	-2.844521
O	2.577073	2.775459	-0.124460
H	2.968804	1.876603	-0.170068
H	3.033686	3.304622	-0.779954
O	-2.045859	2.185352	1.649201
H	-1.396339	2.336930	0.941567
H	-1.925232	2.904461	2.271352

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	1.372808
B1	F2	1.405010
B1	O5	1.509199
B1	F3	1.397652
O5	H6	1.017666
O5	H7	1.075738
H8	O16	0.963817
H9	O18	0.961729
O10	H11	0.983477
O10	H14	0.981952
O12	H13	0.992618
O12	H15	0.982435
O16	H17	0.960461
O18	H19	0.962372
O20	H21	0.961361
O20	H22	0.963199
O23	H24	0.981568
O23	H25	0.958218
O26	H27	0.972419
O26	H28	0.958510

Total SCF energy

	Value	Units
Total Energy	-934.26183188	Eh
Nuclear Repulsion	940.50536510	Eh
Electronic Energy	-1874.76719698	Eh
One Electron Energy	-3168.81037547	Eh
Two Electron Energy	1294.04317849	Eh
Potential Energy	-1862.88720797	Eh
Kinetic Energy	928.62537608	Eh
Virial Ratio	2.00606968

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.33960	-0.08235	0.25724
y	15.76613	-14.61497	1.15115
z	6.23968	-6.33971	-0.10003
μ [Debye]			3.00893

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26183188	Eh
Dispersion correction	-0.01158193	Eh
Final Single Point Energy	-934.17747894	Eh
Nuclear Repulsion	940.5053651	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.033196	-1.322089	-0.511995
F	0.940411	-1.097095	-1.560980
F	-1.271852	-1.179535	-0.991497
F	0.217516	-2.553323	0.066563
O	0.314485	-0.275395	0.538252
H	0.236963	0.679931	0.196230
H	-0.291760	-0.327338	1.425392
H	2.779291	-0.291448	-0.830631
H	-1.867528	-3.077758	1.541432
O	-1.186096	-0.262003	2.473764
H	-1.654485	0.588025	2.314647
O	0.032967	2.131654	-0.291039
H	0.943284	2.525021	-0.248445
H	-1.818149	-0.994831	2.307113
H	-0.188153	2.001743	-1.239422
O	3.398548	0.182833	-0.264490
H	3.266851	-0.209518	0.602173
O	-2.579109	-2.431177	1.563843
H	-2.674484	-2.169622	0.642603
O	-0.503971	1.271390	-2.826317
H	-1.349385	0.824824	-2.726233
H	0.129553	0.546059	-2.844429
O	2.577033	2.774890	-0.124103
H	2.968862	1.876052	-0.169201
H	3.033889	3.303759	-0.779616
O	-2.046176	2.185074	1.649042
H	-1.396892	2.336778	0.941237
H	-1.925568	2.904269	2.271094

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	1.372822
B1	F2	1.405002
B1	O5	1.509209
B1	F3	1.397639
O5	H6	1.017662
O5	H7	1.075755
H8	O16	0.963814
H9	O18	0.961726
O10	H11	0.983491
O10	H14	0.981988
O12	H13	0.992587
O12	H15	0.982447
O16	H17	0.960410
O18	H19	0.962388
O20	H21	0.961334
O20	H22	0.963216
O23	H24	0.981567
O23	H25	0.958184
O26	H27	0.972405
O26	H28	0.958507

Total SCF energy

	Value	Units
Total Energy	-934.26182893	Eh
Nuclear Repulsion	940.50315814	Eh
Electronic Energy	-1874.76498707	Eh
One Electron Energy	-3168.80744039	Eh
Two Electron Energy	1294.04245331	Eh
Potential Energy	-1862.88736257	Eh
Kinetic Energy	928.62553365	Eh
Virial Ratio	2.00606950

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34242	-0.08592	0.25650
y	15.76319	-14.61301	1.15017
z	6.24301	-6.34263	-0.09962
μ [Debye]			3.00601

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26182893	Eh
Dispersion correction	-0.01158167	Eh
Final Single Point Energy	-934.17748353	Eh
Nuclear Repulsion	940.50315814	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF98_orca
B	0.033196	-1.322089	-0.511995
F	0.940411	-1.097095	-1.560980
F	-1.271852	-1.179535	-0.991497
F	0.217516	-2.553323	0.066563
O	0.314485	-0.275395	0.538252
H	0.236963	0.679931	0.196230
H	-0.291760	-0.327338	1.425392
H	2.779291	-0.291448	-0.830631
H	-1.867528	-3.077758	1.541432
O	-1.186096	-0.262003	2.473764
H	-1.654485	0.588025	2.314647
O	0.032967	2.131654	-0.291039
H	0.943284	2.525021	-0.248445
H	-1.818149	-0.994831	2.307113
H	-0.188153	2.001743	-1.239422
O	3.398548	0.182833	-0.264490
H	3.266851	-0.209518	0.602173
O	-2.579109	-2.431177	1.563843
H	-2.674484	-2.169622	0.642603
O	-0.503971	1.271390	-2.826317
H	-1.349385	0.824824	-2.726233
H	0.129553	0.546059	-2.844429
O	2.577033	2.774890	-0.124103
H	2.968862	1.876052	-0.169201
H	3.033889	3.303759	-0.779616
O	-2.046176	2.185074	1.649042
H	-1.396892	2.336778	0.941237
H	-1.925568	2.904269	2.271094

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	1.372822
B1	F2	1.405002
B1	O5	1.509209
B1	F3	1.397639
O5	H6	1.017662
O5	H7	1.075755
H8	O16	0.963814
H9	O18	0.961726
O10	H11	0.983491
O10	H14	0.981988
O12	H13	0.992587
O12	H15	0.982447
O16	H17	0.960410
O18	H19	0.962388
O20	H21	0.961334
O20	H22	0.963216
O23	H24	0.981567
O23	H25	0.958184
O26	H27	0.972405
O26	H28	0.958507

Total SCF energy

	Value	Units
Total Energy	-934.26182265	Eh
Nuclear Repulsion	940.50315814	Eh
Electronic Energy	-1874.76498079	Eh
One Electron Energy	-3168.80728079	Eh
Two Electron Energy	1294.04229999	Eh
Potential Energy	-1862.88728520	Eh
Kinetic Energy	928.62546255	Eh
Virial Ratio	2.00606957

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.34242	-0.08590	0.25651
y	15.76319	-14.61301	1.15018
z	6.24301	-6.34262	-0.09960
μ [Debye]			3.00602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26182265	Eh
Dispersion correction	-0.01158167	Eh
Final Single Point Energy	-934.17747725	Eh
Nuclear Repulsion	940.50315814	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF98_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495823
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