/8H2O/8h2O-BF3/gas CONF96

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.215898	-1.370165	0.556289
F	-0.774782	-1.071278	-0.424928
F	-0.339479	-2.107403	1.565496
F	1.258693	-2.033974	-0.102076
O	0.751779	-0.113448	1.139195
H	0.319230	0.210484	2.014079
H	1.150368	0.662734	0.526476
H	-1.086758	2.072690	-1.554246
H	-1.916469	0.241693	-0.336364
O	1.680096	1.628730	-0.308528
H	2.327709	1.170644	-0.864789
O	-0.410387	0.627777	3.239305
H	-0.717960	-0.172614	3.673981
H	0.968525	1.955035	-0.931267
H	-1.221638	1.123649	2.960999
O	-0.241196	2.218787	-1.995844
H	-0.132247	1.454056	-2.597898
O	-2.473950	1.040062	-0.350412
H	-3.315654	0.768539	-0.723012
O	-2.516024	1.914778	2.266182
H	-2.393694	2.865157	2.254013
H	-2.572990	1.640120	1.330140
O	2.789816	-0.527785	-1.897096
H	3.648297	-0.867913	-2.154462
H	2.415212	-1.165599	-1.270663
O	0.278368	-0.167375	-3.290174
H	1.211666	-0.289094	-3.062879
H	-0.182785	-0.799292	-2.732415

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	1.400539
B1	O5	1.485357
B1	F3	1.367648
B1	F2	1.426032
O5	H7	1.066188
O5	H6	1.028325
H8	O16	0.965053
H9	O18	0.973846
O10	H11	0.968851
O10	H14	1.000306
O12	H13	0.961338
O12	H15	0.990692
O16	H17	0.979363
O18	H19	0.959698
O20	H21	0.958297
O20	H22	0.977168
O23	H25	0.969306
O23	H24	0.958600
O26	H27	0.968258
O26	H28	0.960769

Total SCF energy

	Value	Units
Total Energy	-934.26644977	Eh
Nuclear Repulsion	947.38016870	Eh
Electronic Energy	-1881.64661847	Eh
One Electron Energy	-3182.58775644	Eh
Two Electron Energy	1300.94113798	Eh
Potential Energy	-1862.89531054	Eh
Kinetic Energy	928.62886077	Eh
Virial Ratio	2.00607087

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.77690	1.35380	-0.42310
y	15.99465	-15.71654	0.27811
z	-4.82338	4.62230	-0.20107
μ [Debye]			1.38473

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26644977	Eh
Dispersion correction	-0.01165926	Eh
Final Single Point Energy	-934.17937379	Eh
Nuclear Repulsion	947.3801687	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.217508	-1.369594	0.557582
F	-0.773964	-1.071724	-0.424532
F	-0.337581	-2.106987	1.566834
F	1.260340	-2.032815	-0.099619
O	0.751215	-0.111654	1.139901
H	0.317325	0.211941	2.014154
H	1.150326	0.664149	0.527103
H	-1.085223	2.072760	-1.554690
H	-1.913509	0.244035	-0.335557
O	1.680848	1.628845	-0.309064
H	2.327179	1.169296	-0.865606
O	-0.412448	0.627607	3.239697
H	-0.715504	-0.173217	3.676183
H	0.969865	1.955360	-0.932414
H	-1.225459	1.119901	2.961414
O	-0.240308	2.219251	-1.997179
H	-0.131325	1.454461	-2.599151
O	-2.471934	1.041844	-0.350956
H	-3.312918	0.769316	-0.724754
O	-2.518137	1.913073	2.266403
H	-2.396242	2.864176	2.257014
H	-2.572210	1.639968	1.329904
O	2.787641	-0.529955	-1.897903
H	3.646599	-0.868796	-2.155865
H	2.415837	-1.166616	-1.268700
O	0.276426	-0.166848	-3.291842
H	1.209667	-0.288837	-3.064165
H	-0.184363	-0.799940	-2.735070

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	1.399741
B1	O5	1.485379
B1	F3	1.367648
B1	F2	1.426987
O5	H7	1.066153
O5	H6	1.028247
H8	O16	0.964955
H9	O18	0.973948
O10	H11	0.968849
O10	H14	1.000337
O12	H13	0.961084
O12	H15	0.990344
O16	H17	0.979363
O18	H19	0.959818
O20	H21	0.958928
O20	H22	0.977006
O23	H25	0.969264
O23	H24	0.958732
O26	H27	0.968327
O26	H28	0.960795

Total SCF energy

	Value	Units
Total Energy	-934.26646452	Eh
Nuclear Repulsion	947.34230541	Eh
Electronic Energy	-1881.60876994	Eh
One Electron Energy	-3182.51295972	Eh
Two Electron Energy	1300.90418978	Eh
Potential Energy	-1862.89493489	Eh
Kinetic Energy	928.62847037	Eh
Virial Ratio	2.00607131

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.78385	1.36727	-0.41658
y	15.98906	-15.71455	0.27451
z	-4.83195	4.63425	-0.19770
μ [Debye]			1.36404

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26646452	Eh
Dispersion correction	-0.01165858	Eh
Final Single Point Energy	-934.17938712	Eh
Nuclear Repulsion	947.34230541	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.224065	-1.367231	0.563555
F	-0.770073	-1.074100	-0.421673
F	-0.329458	-2.104649	1.573631
F	1.267868	-2.027805	-0.089304
O	0.749500	-0.104411	1.142942
H	0.311783	0.217532	2.015745
H	1.150358	0.669698	0.529391
H	-1.078534	2.076842	-1.557573
H	-1.902092	0.250363	-0.336354
O	1.684281	1.629221	-0.311264
H	2.325536	1.164303	-0.869374
O	-0.419252	0.626064	3.242315
H	-0.712467	-0.175920	3.682331
H	0.974303	1.956468	-0.935445
H	-1.234745	1.114073	2.965940
O	-0.234936	2.220433	-2.003257
H	-0.130023	1.454381	-2.604388
O	-2.461029	1.047962	-0.352160
H	-3.300124	0.775934	-0.731169
O	-2.527679	1.903864	2.268581
H	-2.409046	2.856533	2.269443
H	-2.574196	1.637552	1.329947
O	2.781864	-0.534697	-1.898418
H	3.639714	-0.873019	-2.161475
H	2.412161	-1.173467	-1.270199
O	0.271088	-0.165511	-3.299112
H	1.203077	-0.291839	-3.068106
H	-0.192260	-0.799564	-2.745361

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	1.397178
B1	O5	1.485424
B1	F3	1.367635
B1	F2	1.430004
O5	H7	1.066010
O5	H6	1.028119
H8	O16	0.964837
H9	O18	0.974076
O10	H11	0.968939
O10	H14	1.000381
O12	H13	0.960608
O12	H15	0.989730
O16	H17	0.979388
O18	H19	0.960066
O20	H21	0.960027
O20	H22	0.976791
O23	H25	0.969209
O23	H24	0.958941
O26	H27	0.968466
O26	H28	0.960913

Total SCF energy

	Value	Units
Total Energy	-934.26648083	Eh
Nuclear Repulsion	947.19283396	Eh
Electronic Energy	-1881.45931478	Eh
One Electron Energy	-3182.22236244	Eh
Two Electron Energy	1300.76304765	Eh
Potential Energy	-1862.89273427	Eh
Kinetic Energy	928.62625345	Eh
Virial Ratio	2.00607373

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.83762	1.42099	-0.41662
y	15.96830	-15.70359	0.26471
z	-4.88567	4.68673	-0.19895
μ [Debye]			1.35271

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26648083	Eh
Dispersion correction	-0.01165436	Eh
Final Single Point Energy	-934.17939567	Eh
Nuclear Repulsion	947.19283396	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.224715	-1.366287	0.564880
F	-0.769318	-1.074450	-0.420673
F	-0.328326	-2.103610	1.575278
F	1.269193	-2.026520	-0.087647
O	0.749080	-0.102790	1.143646
H	0.311710	0.218682	2.016928
H	1.150725	0.670686	0.529802
H	-1.076691	2.077900	-1.558609
H	-1.899371	0.251209	-0.336065
O	1.685434	1.628756	-0.312136
H	2.326249	1.162019	-0.869340
O	-0.420502	0.626669	3.242998
H	-0.711230	-0.176296	3.683219
H	0.976126	1.956185	-0.936898
H	-1.237880	1.111887	2.966438
O	-0.233105	2.221260	-2.004546
H	-0.128484	1.455092	-2.605638
O	-2.457690	1.049215	-0.352706
H	-3.296361	0.777504	-0.732578
O	-2.531098	1.901696	2.269738
H	-2.413548	2.853897	2.271925
H	-2.575144	1.636634	1.330472
O	2.779463	-0.536684	-1.902199
H	3.638229	-0.874373	-2.162574
H	2.411686	-1.171522	-1.268721
O	0.269120	-0.166330	-3.300583
H	1.201095	-0.292120	-3.069434
H	-0.194380	-0.799295	-2.745770

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	1.397367
B1	O5	1.485380
B1	F3	1.367627
B1	F2	1.429890
O5	H7	1.066015
O5	H6	1.028231
H8	O16	0.964909
H9	O18	0.974069
O10	H11	0.969001
O10	H14	1.000328
O12	H13	0.960765
O12	H15	0.989964
O16	H17	0.979424
O18	H19	0.959947
O20	H21	0.959432
O20	H22	0.976943
O23	H25	0.969316
O23	H24	0.958806
O26	H27	0.968416
O26	H28	0.960882

Total SCF energy

	Value	Units
Total Energy	-934.26649302	Eh
Nuclear Repulsion	947.15102704	Eh
Electronic Energy	-1881.41752005	Eh
One Electron Energy	-3182.13378298	Eh
Two Electron Energy	1300.71626293	Eh
Potential Energy	-1862.89327655	Eh
Kinetic Energy	928.62678354	Eh
Virial Ratio	2.00607317

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.84274	1.42814	-0.41460
y	15.96256	-15.69689	0.26567
z	-4.89143	4.70004	-0.19140
μ [Debye]			1.34283

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26649302	Eh
Dispersion correction	-0.01165424	Eh
Final Single Point Energy	-934.17940016	Eh
Nuclear Repulsion	947.15102704	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.226703	-1.362054	0.570314
F	-0.766070	-1.075679	-0.416444
F	-0.324732	-2.098411	1.582238
F	1.274462	-2.021566	-0.080562
O	0.747540	-0.095999	1.146209
H	0.311111	0.225302	2.020522
H	1.152016	0.674544	0.530577
H	-1.068167	2.082734	-1.561310
H	-1.888716	0.254516	-0.334818
O	1.690846	1.626644	-0.315941
H	2.330267	1.155005	-0.870801
O	-0.424369	0.629032	3.245915
H	-0.708749	-0.177370	3.684975
H	0.983397	1.955940	-0.941621
H	-1.247481	1.105900	2.968820
O	-0.225030	2.224920	-2.008946
H	-0.123062	1.458696	-2.610445
O	-2.445781	1.053419	-0.354658
H	-3.282228	0.782164	-0.738937
O	-2.544716	1.891185	2.274462
H	-2.433645	2.842596	2.282944
H	-2.577908	1.632401	1.332506
O	2.772273	-0.539742	-1.909673
H	3.630555	-0.878891	-2.168726
H	2.404316	-1.171349	-1.272876
O	0.263384	-0.168490	-3.302900
H	1.195490	-0.297078	-3.074158
H	-0.201960	-0.799334	-2.747398

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	1.398712
B1	O5	1.485201
B1	F3	1.367586
B1	F2	1.428741
O5	H7	1.065993
O5	H6	1.028653
H8	O16	0.965129
H9	O18	0.974146
O10	H11	0.969109
O10	H14	1.000198
O12	H13	0.961213
O12	H15	0.990807
O16	H17	0.979437
O18	H19	0.959632
O20	H21	0.957910
O20	H22	0.977421
O23	H25	0.969448
O23	H24	0.958529
O26	H27	0.968338
O26	H28	0.960777

Total SCF energy

	Value	Units
Total Energy	-934.26654945	Eh
Nuclear Repulsion	947.11588021	Eh
Electronic Energy	-1881.38242966	Eh
One Electron Energy	-3182.05595814	Eh
Two Electron Energy	1300.67352848	Eh
Potential Energy	-1862.89291537	Eh
Kinetic Energy	928.62636591	Eh
Virial Ratio	2.00607368

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.87020	1.45167	-0.41854
y	15.92914	-15.66798	0.26116
z	-4.93857	4.74856	-0.19001
μ [Debye]			1.34374

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26654945	Eh
Dispersion correction	-0.01165567	Eh
Final Single Point Energy	-934.17939689	Eh
Nuclear Repulsion	947.11588021	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.228559	-1.359079	0.573852
F	-0.764023	-1.076758	-0.413608
F	-0.321500	-2.094815	1.586990
F	1.278160	-2.018190	-0.075596
O	0.746645	-0.090965	1.147554
H	0.310096	0.230715	2.021810
H	1.153469	0.677440	0.530762
H	-1.061428	2.087172	-1.562361
H	-1.881346	0.257490	-0.335545
O	1.695185	1.625273	-0.318677
H	2.332224	1.150029	-0.873264
O	-0.426358	0.629972	3.247860
H	-0.709441	-0.177930	3.684908
H	0.988417	1.956129	-0.944289
H	-1.250407	1.105731	2.971810
O	-0.219124	2.227153	-2.012291
H	-0.120618	1.459790	-2.612808
O	-2.438122	1.056635	-0.355304
H	-3.273069	0.786241	-0.743651
O	-2.553446	1.881414	2.277542
H	-2.450036	2.834033	2.292139
H	-2.581533	1.628199	1.333983
O	2.767417	-0.543382	-1.914764
H	3.625666	-0.883403	-2.172875
H	2.400253	-1.171984	-1.274345
O	0.259581	-0.170099	-3.305612
H	1.191510	-0.299247	-3.076485
H	-0.206954	-0.798514	-2.748433

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	1.399240
B1	O5	1.485147
B1	F3	1.367597
B1	F2	1.428286
O5	H7	1.066013
O5	H6	1.028774
H8	O16	0.965146
H9	O18	0.974178
O10	H11	0.969145
O10	H14	1.000189
O12	H13	0.961173
O12	H15	0.990761
O16	H17	0.979372
O18	H19	0.959720
O20	H21	0.958326
O20	H22	0.977349
O23	H25	0.969581
O23	H24	0.958555
O26	H27	0.968334
O26	H28	0.960733

Total SCF energy

	Value	Units
Total Energy	-934.26657844	Eh
Nuclear Repulsion	947.07729357	Eh
Electronic Energy	-1881.34387201	Eh
One Electron Energy	-3181.97443775	Eh
Two Electron Energy	1300.63056574	Eh
Potential Energy	-1862.89266306	Eh
Kinetic Energy	928.62608463	Eh
Virial Ratio	2.00607402

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.89576	1.47005	-0.42571
y	15.91439	-15.64782	0.26658
z	-4.96797	4.78179	-0.18618
μ [Debye]			1.36159

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26657844	Eh
Dispersion correction	-0.01165632	Eh
Final Single Point Energy	-934.17939284	Eh
Nuclear Repulsion	947.07729357	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.231454	-1.354285	0.578578
F	-0.761499	-1.077424	-0.409282
F	-0.315959	-2.089593	1.593525
F	1.283296	-2.012566	-0.069122
O	0.745887	-0.083335	1.149109
H	0.309263	0.238681	2.023268
H	1.156608	0.681985	0.530843
H	-1.051514	2.093787	-1.563181
H	-1.871108	0.263402	-0.335892
O	1.702981	1.623245	-0.322581
H	2.336373	1.143609	-0.877542
O	-0.428713	0.633399	3.249633
H	-0.706967	-0.177191	3.684706
H	0.997606	1.956832	-0.948381
H	-1.255911	1.103412	2.974504
O	-0.210240	2.230782	-2.015633
H	-0.116841	1.462646	-2.615743
O	-2.428017	1.062497	-0.356164
H	-3.260536	0.792642	-0.750691
O	-2.567437	1.866600	2.282390
H	-2.477800	2.821585	2.303869
H	-2.589628	1.618999	1.337635
O	2.761526	-0.548152	-1.918623
H	3.617695	-0.891450	-2.180109
H	2.392557	-1.177707	-1.280286
O	0.254264	-0.170882	-3.306684
H	1.186150	-0.304060	-3.079066
H	-0.213659	-0.798382	-2.749727

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	1.399722
B1	O5	1.485079
B1	F3	1.367646
B1	F2	1.427752
O5	H7	1.066142
O5	H6	1.028829
H8	O16	0.964999
H9	O18	0.974223
O10	H11	0.969133
O10	H14	1.000230
O12	H13	0.961130
O12	H15	0.990386
O16	H17	0.979228
O18	H19	0.959980
O20	H21	0.959423
O20	H22	0.976914
O23	H25	0.969511
O23	H24	0.958777
O26	H27	0.968482
O26	H28	0.960682

Total SCF energy

	Value	Units
Total Energy	-934.26663294	Eh
Nuclear Repulsion	947.08557115	Eh
Electronic Energy	-1881.35220409	Eh
One Electron Energy	-3181.99286134	Eh
Two Electron Energy	1300.64065724	Eh
Potential Energy	-1862.89198290	Eh
Kinetic Energy	928.62534996	Eh
Virial Ratio	2.00607488

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.93711	1.49829	-0.43883
y	15.87794	-15.61577	0.26217
z	-5.01938	4.82424	-0.19514
μ [Debye]			1.39076

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26663294	Eh
Dispersion correction	-0.0116572	Eh
Final Single Point Energy	-934.17938456	Eh
Nuclear Repulsion	947.08557115	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.234334	-1.350290	0.581806
F	-0.759912	-1.077603	-0.405911
F	-0.310559	-2.085037	1.598593
F	1.286995	-2.008214	-0.064845
O	0.745946	-0.076864	1.149217
H	0.308524	0.246401	2.022455
H	1.160336	0.685764	0.529743
H	-1.042495	2.101100	-1.561996
H	-1.864677	0.268329	-0.335840
O	1.710860	1.621730	-0.325874
H	2.339476	1.137268	-0.882204
O	-0.430298	0.636921	3.249946
H	-0.702930	-0.175769	3.684629
H	1.005694	1.957750	-0.950637
H	-1.260835	1.101500	2.976200
O	-0.202398	2.234002	-2.017888
H	-0.114370	1.464047	-2.616410
O	-2.422681	1.066670	-0.356746
H	-3.251938	0.796885	-0.758428
O	-2.581212	1.853579	2.286294
H	-2.504175	2.809847	2.316692
H	-2.593378	1.613897	1.339151
O	2.757216	-0.554145	-1.922862
H	3.611402	-0.900729	-2.186789
H	2.388372	-1.181555	-1.282008
O	0.249946	-0.171325	-3.307147
H	1.181635	-0.307430	-3.080088
H	-0.219002	-0.797639	-2.749658

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	1.399684
B1	O5	1.485031
B1	F3	1.367705
B1	F2	1.427749
O5	H7	1.066334
O5	H6	1.028777
H8	O16	0.965020
H9	O18	0.974245
O10	H11	0.969208
O10	H14	1.000249
O12	H13	0.961115
O12	H15	0.990233
O16	H17	0.979188
O18	H19	0.960104
O20	H21	0.959848
O20	H22	0.977075
O23	H25	0.969733
O23	H24	0.958860
O26	H27	0.968568
O26	H28	0.960716

Total SCF energy

	Value	Units
Total Energy	-934.26665195	Eh
Nuclear Repulsion	947.01120717	Eh
Electronic Energy	-1881.27785912	Eh
One Electron Energy	-3181.83925245	Eh
Two Electron Energy	1300.56139333	Eh
Potential Energy	-1862.89036773	Eh
Kinetic Energy	928.62371577	Eh
Virial Ratio	2.00607667

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.96894	1.52479	-0.44414
y	15.85043	-15.58903	0.26140
z	-5.05142	4.85443	-0.19699
μ [Debye]			1.40237

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26665195	Eh
Dispersion correction	-0.0116569	Eh
Final Single Point Energy	-934.17937492	Eh
Nuclear Repulsion	947.01120717	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.235762	-1.348342	0.582018
F	-0.760305	-1.076701	-0.404377
F	-0.307122	-2.082693	1.600190
F	1.287469	-2.006479	-0.065361
O	0.747485	-0.074164	1.147408
H	0.309563	0.250811	2.019521
H	1.164807	0.687047	0.527574
H	-1.038457	2.105052	-1.559285
H	-1.865116	0.270770	-0.335638
O	1.717361	1.620598	-0.327915
H	2.343441	1.133956	-0.885180
O	-0.429576	0.641016	3.247661
H	-0.697512	-0.172403	3.683741
H	1.012403	1.958352	-0.951964
H	-1.262813	1.101461	2.975720
O	-0.198645	2.235920	-2.016079
H	-0.112315	1.465231	-2.613868
O	-2.422718	1.069278	-0.356846
H	-3.250488	0.800469	-0.761876
O	-2.590087	1.845628	2.287970
H	-2.522617	2.801961	2.322160
H	-2.600070	1.609991	1.340156
O	2.756360	-0.558937	-1.924775
H	3.608637	-0.908348	-2.191097
H	2.387895	-1.184506	-1.281666
O	0.247817	-0.170755	-3.304257
H	1.179607	-0.308299	-3.078344
H	-0.220865	-0.796816	-2.746187

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	1.399404
B1	O5	1.484943
B1	F3	1.367724
B1	F2	1.427905
O5	H7	1.066674
O5	H6	1.028575
H8	O16	0.964920
H9	O18	0.974159
O10	H11	0.969196
O10	H14	1.000240
O12	H13	0.961044
O12	H15	0.990073
O16	H17	0.979166
O18	H19	0.959954
O20	H21	0.959320
O20	H22	0.976717
O23	H25	0.969893
O23	H24	0.958849
O26	H27	0.968601
O26	H28	0.960759

Total SCF energy

	Value	Units
Total Energy	-934.26667091	Eh
Nuclear Repulsion	947.02136548	Eh
Electronic Energy	-1881.28803639	Eh
One Electron Energy	-3181.85897445	Eh
Two Electron Energy	1300.57093806	Eh
Potential Energy	-1862.89273690	Eh
Kinetic Energy	928.62606600	Eh
Virial Ratio	2.00607414

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98320	1.53572	-0.44748
y	15.83536	-15.57448	0.26088
z	-5.05624	4.85828	-0.19796
μ [Debye]			1.40946

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26667091	Eh
Dispersion correction	-0.0116566	Eh
Final Single Point Energy	-934.17937511	Eh
Nuclear Repulsion	947.02136548	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF96_orca
B	0.235762	-1.348342	0.582018
F	-0.760305	-1.076701	-0.404377
F	-0.307122	-2.082693	1.600190
F	1.287469	-2.006479	-0.065361
O	0.747485	-0.074164	1.147408
H	0.309563	0.250811	2.019521
H	1.164807	0.687047	0.527574
H	-1.038457	2.105052	-1.559285
H	-1.865116	0.270770	-0.335638
O	1.717361	1.620598	-0.327915
H	2.343441	1.133956	-0.885180
O	-0.429576	0.641016	3.247661
H	-0.697512	-0.172403	3.683741
H	1.012403	1.958352	-0.951964
H	-1.262813	1.101461	2.975720
O	-0.198645	2.235920	-2.016079
H	-0.112315	1.465231	-2.613868
O	-2.422718	1.069278	-0.356846
H	-3.250488	0.800469	-0.761876
O	-2.590087	1.845628	2.287970
H	-2.522617	2.801961	2.322160
H	-2.600070	1.609991	1.340156
O	2.756360	-0.558937	-1.924775
H	3.608637	-0.908348	-2.191097
H	2.387895	-1.184506	-1.281666
O	0.247817	-0.170755	-3.304257
H	1.179607	-0.308299	-3.078344
H	-0.220865	-0.796816	-2.746187

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	1.399404
B1	O5	1.484943
B1	F3	1.367724
B1	F2	1.427905
O5	H7	1.066674
O5	H6	1.028575
H8	O16	0.964920
H9	O18	0.974159
O10	H11	0.969196
O10	H14	1.000240
O12	H13	0.961044
O12	H15	0.990073
O16	H17	0.979166
O18	H19	0.959954
O20	H21	0.959320
O20	H22	0.976717
O23	H25	0.969893
O23	H24	0.958849
O26	H27	0.968601
O26	H28	0.960759

Total SCF energy

	Value	Units
Total Energy	-934.26667714	Eh
Nuclear Repulsion	947.02136548	Eh
Electronic Energy	-1881.28804262	Eh
One Electron Energy	-3181.85911621	Eh
Two Electron Energy	1300.57107358	Eh
Potential Energy	-1862.89313566	Eh
Kinetic Energy	928.62645852	Eh
Virial Ratio	2.00607372

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.98320	1.53571	-0.44749
y	15.83536	-15.57446	0.26090
z	-5.05624	4.85828	-0.19796
μ [Debye]			1.40950

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26667714	Eh
Dispersion correction	-0.0116566	Eh
Final Single Point Energy	-934.17938134	Eh
Nuclear Repulsion	947.02136548	Eh

Report data

This HTML file

Title:	/8H2O/8h2O-BF3/gas CONF96_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495821
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