/9H2O/7H2O-OH-H3O-BF3/gas CONF97

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497770
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.047088	-1.391985	0.564676
F	1.367131	-2.488374	-0.251101
F	2.007104	-1.241765	1.561397
F	0.976013	-0.237588	-0.209308
O	-0.295945	-1.595379	1.173242
H	-0.306349	-2.424202	1.660855
H	-2.118448	1.383146	1.341697
H	1.756122	-1.231249	-3.262599
O	-2.601203	1.569913	0.514906
H	-1.604093	2.070344	-0.549613
O	-0.990630	0.627919	2.567610
H	-1.252792	0.435403	3.469829
H	-2.871811	0.694724	0.197319
H	-0.743199	-0.226967	2.146424
O	0.909676	-1.622229	-3.036946
H	1.051223	-2.025836	-2.170356
O	1.363744	2.686478	-0.372480
H	1.430970	2.457556	0.592455
H	1.943943	2.045713	-0.796355
O	-2.429239	-1.128152	-0.476767
H	-1.661475	-1.384800	0.078804
H	-2.985712	-1.904820	-0.563439
O	-1.134521	0.141548	-2.621814
H	-1.681236	-0.397846	-2.023534
H	-0.351806	-0.418696	-2.821669
O	-0.935973	2.248807	-1.301313
H	0.003137	2.436105	-0.906828
H	-0.932478	1.390654	-1.899091
O	1.554044	1.835881	2.152341
H	2.051839	1.014641	2.081127
H	0.661902	1.543027	2.399055

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	1.391666
B1	F2	1.403563
B1	F3	1.391995
B1	O5	1.488442
O5	H6	0.961677
H7	O9	0.975458
H8	O15	0.959299
O9	H13	0.969560
H10	O26	1.021414
O11	H12	0.959057
O11	H14	0.984606
O15	H16	0.966391
O17	H18	0.993994
O17	H19	0.962746
O20	H22	0.959368
O20	H21	0.981829
O23	H25	0.983086
O23	H24	0.973541
O26	H28	1.045838
O26	H27	1.035677
O29	H30	0.962968
O29	H31	0.970849

Total SCF energy

	Value	Units
Total Energy	-1010.55980044	Eh
Nuclear Repulsion	1111.94639137	Eh
Electronic Energy	-2122.50619181	Eh
One Electron Energy	-3616.71569088	Eh
Two Electron Energy	1494.20949907	Eh
Potential Energy	-2014.96823060	Eh
Kinetic Energy	1004.40843015	Eh
Virial Ratio	2.00612437

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.81163	11.79969	-1.01194
y	10.42840	-11.75286	-1.32446
z	-2.63948	3.59634	0.95686
μ [Debye]			4.88514

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55980044	Eh
Dispersion correction	-0.01368475	Eh
Final Single Point Energy	-1010.46167145	Eh
Nuclear Repulsion	1111.94639137	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.046247	-1.391330	0.562909
F	1.365088	-2.487652	-0.253358
F	2.008168	-1.241233	1.558819
F	0.975189	-0.237039	-0.211376
O	-0.296763	-1.593939	1.172963
H	-0.308085	-2.422880	1.660140
H	-2.118820	1.383362	1.341921
H	1.756581	-1.236232	-3.264870
O	-2.601336	1.569341	0.514958
H	-1.602246	2.068989	-0.548797
O	-0.988904	0.627778	2.569430
H	-1.253136	0.433677	3.470759
H	-2.872445	0.693871	0.198529
H	-0.740237	-0.226220	2.147064
O	0.910573	-1.624700	-3.034800
H	1.053719	-2.024845	-2.166898
O	1.363773	2.688017	-0.370991
H	1.429243	2.454136	0.592533
H	1.946506	2.053462	-0.797764
O	-2.433612	-1.128526	-0.475603
H	-1.664076	-1.385496	0.077472
H	-2.986441	-1.906361	-0.568445
O	-1.135460	0.141633	-2.622205
H	-1.681498	-0.397937	-2.023509
H	-0.352798	-0.418750	-2.821218
O	-0.935514	2.247891	-1.301443
H	0.003495	2.435689	-0.908117
H	-0.932057	1.389570	-1.899445
O	1.555538	1.837135	2.154508
H	2.053565	1.015907	2.085647
H	0.662817	1.544659	2.400232

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	1.391745
B1	F2	1.403522
B1	F3	1.392716
B1	O5	1.488923
O5	H6	0.961568
H7	O9	0.975335
H8	O15	0.958942
O9	H13	0.969575
H10	O26	1.021280
O11	H12	0.959108
O11	H14	0.984653
O15	H16	0.966365
O17	H18	0.993662
O17	H19	0.961443
O20	H22	0.958784
O20	H21	0.981892
O23	H25	0.982952
O23	H24	0.973514
O26	H28	1.046104
O26	H27	1.035235
O29	H30	0.962906
O29	H31	0.971017

Total SCF energy

	Value	Units
Total Energy	-1010.55976862	Eh
Nuclear Repulsion	1111.79988611	Eh
Electronic Energy	-2122.35965473	Eh
One Electron Energy	-3616.41994375	Eh
Two Electron Energy	1494.06028902	Eh
Potential Energy	-2014.97029146	Eh
Kinetic Energy	1004.41052285	Eh
Virial Ratio	2.00612224

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.80142	11.79297	-1.00846
y	10.42193	-11.74818	-1.32624
z	-2.62934	3.57659	0.94725
μ [Debye]			4.87150

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55976862	Eh
Dispersion correction	-0.01368062	Eh
Final Single Point Energy	-1010.46170302	Eh
Nuclear Repulsion	1111.79988611	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.044274	-1.387822	0.557307
F	1.359561	-2.484600	-0.259744
F	2.010726	-1.238162	1.551041
F	0.971800	-0.233685	-0.217061
O	-0.297855	-1.589333	1.171665
H	-0.311103	-2.418724	1.657710
H	-2.118574	1.382857	1.343188
H	1.757285	-1.253946	-3.273569
O	-2.600862	1.566855	0.516134
H	-1.603304	2.066136	-0.551065
O	-0.982808	0.627129	2.574713
H	-1.252427	0.429676	3.473795
H	-2.874620	0.690956	0.202896
H	-0.739352	-0.226192	2.147618
O	0.911992	-1.633791	-3.028428
H	1.060753	-2.023142	-2.156334
O	1.362960	2.693586	-0.365857
H	1.434164	2.450100	0.594172
H	1.958892	2.081569	-0.804065
O	-2.442671	-1.130420	-0.476580
H	-1.676326	-1.387780	0.080295
H	-2.990617	-1.909048	-0.583910
O	-1.136490	0.141626	-2.624457
H	-1.683585	-0.397446	-2.026431
H	-0.353455	-0.419324	-2.818325
O	-0.934625	2.244276	-1.301639
H	0.002453	2.428688	-0.905844
H	-0.932213	1.386599	-1.902047
O	1.558075	1.839455	2.159471
H	2.058913	1.019439	2.097843
H	0.666298	1.546492	2.408751

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	1.391737
B1	F2	1.403531
B1	F3	1.394251
B1	O5	1.489749
O5	H6	0.961408
H7	O9	0.974923
H8	O15	0.958591
O9	H13	0.969670
H10	O26	1.020895
O11	H12	0.959182
O11	H14	0.984803
O15	H16	0.966577
O17	H18	0.992981
O17	H19	0.960066
O20	H22	0.958137
O20	H21	0.981646
O23	H25	0.982544
O23	H24	0.973420
O26	H28	1.046951
O26	H27	1.033817
O29	H30	0.962841
O29	H31	0.971202

Total SCF energy

	Value	Units
Total Energy	-1010.55965232	Eh
Nuclear Repulsion	1111.52426325	Eh
Electronic Energy	-2122.08391556	Eh
One Electron Energy	-3615.90066699	Eh
Two Electron Energy	1493.81675142	Eh
Potential Energy	-2014.96907452	Eh
Kinetic Energy	1004.40942220	Eh
Virial Ratio	2.00612323

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.77718	11.77215	-1.00502
y	10.39581	-11.72000	-1.32420
z	-2.58956	3.51918	0.92962
μ [Debye]			4.84128

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55965232	Eh
Dispersion correction	-0.01366541	Eh
Final Single Point Energy	-1010.46173372	Eh
Nuclear Repulsion	1111.52426325	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.043068	-1.386693	0.557106
F	1.358691	-2.483952	-0.259436
F	2.009309	-1.237163	1.550669
F	0.970275	-0.232798	-0.217099
O	-0.298742	-1.588952	1.171523
H	-0.311334	-2.418366	1.657655
H	-2.119105	1.382651	1.343457
H	1.756527	-1.257969	-3.275414
O	-2.601440	1.566682	0.516430
H	-1.601308	2.064816	-0.549164
O	-0.983642	0.627282	2.575014
H	-1.251661	0.428969	3.474308
H	-2.875420	0.691050	0.202811
H	-0.735600	-0.225018	2.148391
O	0.910797	-1.635665	-3.027883
H	1.060230	-2.023699	-2.155229
O	1.362299	2.695845	-0.363976
H	1.432262	2.450681	0.595822
H	1.961719	2.086971	-0.803228
O	-2.443563	-1.130240	-0.477164
H	-1.674651	-1.387597	0.075888
H	-2.990796	-1.909752	-0.584342
O	-1.136052	0.141025	-2.624746
H	-1.683587	-0.398068	-2.027141
H	-0.353277	-0.420103	-2.819219
O	-0.934764	2.243086	-1.301513
H	0.002099	2.432918	-0.907930
H	-0.930174	1.383464	-1.899350
O	1.558893	1.838605	2.160389
H	2.059256	1.018537	2.096500
H	0.667027	1.545493	2.408958

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	1.391462
B1	F2	1.403687
B1	F3	1.393969
B1	O5	1.489588
O5	H6	0.961463
H7	O9	0.974930
H8	O15	0.958741
O9	H13	0.969615
H10	O26	1.020828
O11	H12	0.959110
O11	H14	0.984859
O15	H16	0.966657
O17	H18	0.993082
O17	H19	0.960715
O20	H22	0.958431
O20	H21	0.981491
O23	H25	0.982558
O23	H24	0.973421
O26	H28	1.047082
O26	H27	1.033758
O29	H30	0.962786
O29	H31	0.971147

Total SCF energy

	Value	Units
Total Energy	-1010.55968853	Eh
Nuclear Repulsion	1111.56185635	Eh
Electronic Energy	-2122.12154488	Eh
One Electron Energy	-3615.97689303	Eh
Two Electron Energy	1493.85534815	Eh
Potential Energy	-2014.96776106	Eh
Kinetic Energy	1004.40807254	Eh
Virial Ratio	2.00612462

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75616	11.76310	-0.99306
y	10.38895	-11.71310	-1.32415
z	-2.59357	3.51660	0.92304
μ [Debye]			4.81705

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55968853	Eh
Dispersion correction	-0.01366626	Eh
Final Single Point Energy	-1010.46174396	Eh
Nuclear Repulsion	1111.56185635	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.042164	-1.385462	0.558203
F	1.359699	-2.483013	-0.257834
F	2.006947	-1.235876	1.551932
F	0.969015	-0.231843	-0.215387
O	-0.299304	-1.589292	1.171339
H	-0.310212	-2.418656	1.657789
H	-2.118545	1.381701	1.343916
H	1.754516	-1.262659	-3.277123
O	-2.601647	1.566595	0.517339
H	-1.601330	2.063706	-0.548667
O	-0.984201	0.627669	2.574687
H	-1.250142	0.429472	3.474536
H	-2.875944	0.691682	0.202358
H	-0.737674	-0.225029	2.147881
O	0.907743	-1.637844	-3.028880
H	1.056959	-2.026210	-2.156331
O	1.361639	2.701547	-0.361331
H	1.429798	2.455176	0.598633
H	1.963930	2.093929	-0.799919
O	-2.441744	-1.130038	-0.479919
H	-1.671867	-1.386549	0.071915
H	-2.990518	-1.909662	-0.581897
O	-1.133585	0.139921	-2.623995
H	-1.683090	-0.398871	-2.027839
H	-0.350678	-0.421318	-2.818519
O	-0.933847	2.242181	-1.300225
H	0.002619	2.431288	-0.905381
H	-0.930247	1.383805	-1.900278
O	1.560802	1.836310	2.160265
H	2.058244	1.015006	2.090011
H	0.667963	1.544402	2.406313

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	1.390909
B1	F2	1.404052
B1	F3	1.393083
B1	O5	1.488966
O5	H6	0.961560
H7	O9	0.975091
H8	O15	0.958860
O9	H13	0.969497
H10	O26	1.020895
O11	H12	0.959028
O11	H14	0.984902
O15	H16	0.966662
O17	H18	0.993416
O17	H19	0.961412
O20	H22	0.958836
O20	H21	0.981341
O23	H25	0.982737
O23	H24	0.973475
O26	H28	1.047323
O26	H27	1.033746
O29	H30	0.962769
O29	H31	0.971036

Total SCF energy

	Value	Units
Total Energy	-1010.55975732	Eh
Nuclear Repulsion	1111.68389589	Eh
Electronic Energy	-2122.24365322	Eh
One Electron Energy	-3616.21791104	Eh
Two Electron Energy	1493.97425782	Eh
Potential Energy	-2014.96859688	Eh
Kinetic Energy	1004.40883956	Eh
Virial Ratio	2.00612392

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75009	11.75721	-0.99288
y	10.37802	-11.70594	-1.32793
z	-2.61027	3.52670	0.91643
μ [Debye]			4.81538

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55975732	Eh
Dispersion correction	-0.01367012	Eh
Final Single Point Energy	-1010.46174726	Eh
Nuclear Repulsion	1111.68389589	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF97_orca
B	1.042164	-1.385462	0.558203
F	1.359699	-2.483013	-0.257834
F	2.006947	-1.235876	1.551932
F	0.969015	-0.231843	-0.215387
O	-0.299304	-1.589292	1.171339
H	-0.310212	-2.418656	1.657789
H	-2.118545	1.381701	1.343916
H	1.754516	-1.262659	-3.277123
O	-2.601647	1.566595	0.517339
H	-1.601330	2.063706	-0.548667
O	-0.984201	0.627669	2.574687
H	-1.250142	0.429472	3.474536
H	-2.875944	0.691682	0.202358
H	-0.737674	-0.225029	2.147881
O	0.907743	-1.637844	-3.028880
H	1.056959	-2.026210	-2.156331
O	1.361639	2.701547	-0.361331
H	1.429798	2.455176	0.598633
H	1.963930	2.093929	-0.799919
O	-2.441744	-1.130038	-0.479919
H	-1.671867	-1.386549	0.071915
H	-2.990518	-1.909662	-0.581897
O	-1.133585	0.139921	-2.623995
H	-1.683090	-0.398871	-2.027839
H	-0.350678	-0.421318	-2.818519
O	-0.933847	2.242181	-1.300225
H	0.002619	2.431288	-0.905381
H	-0.930247	1.383805	-1.900278
O	1.560802	1.836310	2.160265
H	2.058244	1.015006	2.090011
H	0.667963	1.544402	2.406313

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	1.390909
B1	F2	1.404052
B1	F3	1.393083
B1	O5	1.488966
O5	H6	0.961560
H7	O9	0.975091
H8	O15	0.958860
O9	H13	0.969497
H10	O26	1.020895
O11	H12	0.959028
O11	H14	0.984902
O15	H16	0.966662
O17	H18	0.993416
O17	H19	0.961412
O20	H22	0.958836
O20	H21	0.981341
O23	H25	0.982737
O23	H24	0.973475
O26	H28	1.047323
O26	H27	1.033746
O29	H30	0.962769
O29	H31	0.971036

Total SCF energy

	Value	Units
Total Energy	-1010.55974361	Eh
Nuclear Repulsion	1111.68389589	Eh
Electronic Energy	-2122.24363950	Eh
One Electron Energy	-3616.21760823	Eh
Two Electron Energy	1493.97396873	Eh
Potential Energy	-2014.96777725	Eh
Kinetic Energy	1004.40803364	Eh
Virial Ratio	2.00612471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.75009	11.75723	-0.99287
y	10.37802	-11.70597	-1.32796
z	-2.61027	3.52665	0.91639
μ [Debye]			4.81536

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55974361	Eh
Dispersion correction	-0.01367012	Eh
Final Single Point Energy	-1010.46173354	Eh
Nuclear Repulsion	1111.68389589	Eh

Report data

This HTML file

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