/8H2O/8h2O-BF3/gas CONF38

Title:	/8H2O/8h2O-BF3/gas CONF38_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495781
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.149974	-1.371880	0.030912
F	-1.261626	-2.190104	0.040575
F	1.031866	-2.084922	-0.023246
F	-0.225914	-0.534281	-1.134742
O	-0.150560	-0.529621	1.253431
H	0.704158	0.030096	1.423149
H	-1.012606	0.064907	1.423461
H	1.683581	3.614588	-0.690841
H	-4.353776	-0.898205	-0.093209
O	-2.146809	0.894217	1.531381
H	-2.073948	1.518236	0.775812
O	1.895350	0.900235	1.536627
H	2.634701	0.434093	1.085652
H	-2.923930	0.324666	1.352210
H	1.722289	1.688444	0.998229
O	1.238058	2.775219	-0.562709
H	1.558132	2.171431	-1.260946
O	-3.933662	-1.042291	0.759693
H	-3.242658	-1.694331	0.595962
O	3.609848	-0.506981	-0.060560
H	3.304150	-0.160148	-0.909065
H	3.168003	-1.358984	0.017158
O	1.913372	0.674359	-2.199623
H	1.975709	0.589765	-3.153062
H	1.162011	0.122448	-1.914688
O	-1.597491	2.286498	-0.748942
H	-0.697559	2.628197	-0.626583
H	-1.479503	1.509322	-1.300709

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	1.380346
B1	F4	1.437389
B1	O5	1.484572
B1	F3	1.381343
O5	H6	1.035679
O5	H7	1.060894
H8	O16	0.958879
H9	O18	0.961612
O10	H11	0.982646
O10	H14	0.980004
O12	H15	0.970101
O12	H13	0.983518
O16	H17	0.977007
O18	H19	0.964080
O20	H21	0.966284
O20	H22	0.962900
O23	H24	0.959212
O23	H25	0.974852
O26	H28	0.960401
O26	H27	0.970365

Total SCF energy

	Value	Units
Total Energy	-934.26637056	Eh
Nuclear Repulsion	952.71348171	Eh
Electronic Energy	-1886.97985227	Eh
One Electron Energy	-3193.08220219	Eh
Two Electron Energy	1306.10234992	Eh
Potential Energy	-1862.87385936	Eh
Kinetic Energy	928.60748880	Eh
Virial Ratio	2.00609394

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.26506	-1.89760	0.36746
y	15.95835	-14.64960	1.30875
z	-1.15476	-1.36620	-2.52095
μ [Debye]			7.27996

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26637056	Eh
Dispersion correction	-0.01191378	Eh
Final Single Point Energy	-934.17817204	Eh
Nuclear Repulsion	952.71348171	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.151344	-1.372429	0.030783
F	-1.265187	-2.188190	0.042661
F	1.028538	-2.087331	-0.020475
F	-0.226031	-0.535892	-1.135769
O	-0.152538	-0.528303	1.252346
H	0.702480	0.031132	1.421759
H	-1.014237	0.066652	1.422247
H	1.682757	3.616159	-0.692020
H	-4.352988	-0.902234	-0.089659
O	-2.147981	0.894339	1.530722
H	-2.076626	1.518589	0.775304
O	1.893918	0.898936	1.535694
H	2.633717	0.433039	1.085440
H	-2.923881	0.323431	1.352336
H	1.723189	1.688567	0.998559
O	1.238512	2.776107	-0.563468
H	1.560785	2.171933	-1.260051
O	-3.932646	-1.044974	0.760626
H	-3.236599	-1.690806	0.594506
O	3.610098	-0.507642	-0.061409
H	3.305511	-0.162466	-0.910567
H	3.170936	-1.360452	0.016235
O	1.915568	0.674414	-2.197993
H	1.976619	0.592966	-3.151773
H	1.161552	0.124231	-1.915552
O	-1.597299	2.287517	-0.749326
H	-0.697183	2.628024	-0.625715
H	-1.478431	1.509646	-1.300136

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	1.380671
B1	F4	1.437434
B1	O5	1.484846
B1	F3	1.380519
O5	H6	1.035724
O5	H7	1.060831
H8	O16	0.958940
H9	O18	0.959191
O10	H11	0.982566
O10	H14	0.979683
O12	H15	0.970144
O12	H13	0.983408
O16	H17	0.976788
O18	H19	0.963938
O20	H21	0.965914
O20	H22	0.962381
O23	H24	0.959196
O23	H25	0.975200
O26	H28	0.960523
O26	H27	0.970275

Total SCF energy

	Value	Units
Total Energy	-934.26638789	Eh
Nuclear Repulsion	952.71837359	Eh
Electronic Energy	-1886.98476147	Eh
One Electron Energy	-3193.08481021	Eh
Two Electron Energy	1306.10004874	Eh
Potential Energy	-1862.88349948	Eh
Kinetic Energy	928.61711159	Eh
Virial Ratio	2.00608354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.28890	-1.90640	0.38251
y	15.96773	-14.65298	1.31475
z	-1.16173	-1.36174	-2.52347
μ [Debye]			7.29756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26638789	Eh
Dispersion correction	-0.0119137	Eh
Final Single Point Energy	-934.17819787	Eh
Nuclear Repulsion	952.71837359	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.154939	-1.372456	0.029930
F	-1.273808	-2.182938	0.042715
F	1.020576	-2.091950	-0.016751
F	-0.225201	-0.538364	-1.138734
O	-0.156566	-0.525139	1.249850
H	0.699349	0.033270	1.419059
H	-1.018009	0.070474	1.419985
H	1.680698	3.620295	-0.694711
H	-4.352869	-0.912358	-0.082276
O	-2.151042	0.895943	1.529919
H	-2.081342	1.521152	0.775380
O	1.892075	0.896155	1.534061
H	2.631426	0.430112	1.083641
H	-2.926492	0.324364	1.352966
H	1.724812	1.688331	0.999655
O	1.240546	2.778535	-0.563023
H	1.563239	2.174107	-1.258930
O	-3.926088	-1.050248	0.763779
H	-3.224150	-1.688563	0.593279
O	3.612182	-0.510738	-0.062783
H	3.306672	-0.166708	-0.911757
H	3.176957	-1.364990	0.015575
O	1.919410	0.676844	-2.195881
H	1.976642	0.598471	-3.150209
H	1.166189	0.124884	-1.913833
O	-1.596541	2.288397	-0.750093
H	-0.696225	2.628098	-0.625831
H	-1.476320	1.509875	-1.299909

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	1.381634
B1	F4	1.437505
B1	O5	1.485313
B1	F3	1.379016
O5	H6	1.035878
O5	H7	1.061030
H8	O16	0.958976
H9	O18	0.957583
O10	H11	0.982382
O10	H14	0.979458
O12	H15	0.970108
O12	H13	0.983216
O16	H17	0.976602
O18	H19	0.963967
O20	H21	0.965634
O20	H22	0.961929
O23	H24	0.959250
O23	H25	0.975476
O26	H28	0.960649
O26	H27	0.970261

Total SCF energy

	Value	Units
Total Energy	-934.26641226	Eh
Nuclear Repulsion	952.69278007	Eh
Electronic Energy	-1886.95919233	Eh
One Electron Energy	-3193.03028612	Eh
Two Electron Energy	1306.07109379	Eh
Potential Energy	-1862.88956217	Eh
Kinetic Energy	928.62314992	Eh
Virial Ratio	2.00607702

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.33071	-1.93335	0.39737
y	15.97405	-14.65389	1.32016
z	-1.15997	-1.36373	-2.52370
μ [Debye]			7.30951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26641226	Eh
Dispersion correction	-0.01191245	Eh
Final Single Point Energy	-934.17822176	Eh
Nuclear Repulsion	952.69278007	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.156972	-1.371484	0.028975
F	-1.277847	-2.180070	0.040399
F	1.016911	-2.092970	-0.016113
F	-0.224563	-0.538151	-1.140324
O	-0.158699	-0.523363	1.248322
H	0.697666	0.034432	1.417788
H	-1.020469	0.072220	1.418879
H	1.679584	3.622116	-0.695655
H	-4.354511	-0.918993	-0.078120
O	-2.152815	0.897531	1.529718
H	-2.083376	1.522051	0.774694
O	1.891460	0.895224	1.533202
H	2.630845	0.428563	1.083633
H	-2.927563	0.324620	1.353186
H	1.726271	1.688390	0.999667
O	1.240991	2.779722	-0.562965
H	1.564985	2.174863	-1.257963
O	-3.923224	-1.053085	0.766858
H	-3.217819	-1.687346	0.594759
O	3.612490	-0.512694	-0.062472
H	3.308082	-0.169268	-0.912168
H	3.179859	-1.368412	0.015163
O	1.921877	0.677179	-2.194530
H	1.978063	0.601200	-3.149160
H	1.167145	0.126744	-1.913934
O	-1.596154	2.288651	-0.751441
H	-0.695831	2.627864	-0.625771
H	-1.475234	1.509207	-1.299809

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	1.382137
B1	F4	1.437454
B1	O5	1.485301
B1	F3	1.378614
O5	H6	1.035961
O5	H7	1.061346
H8	O16	0.958957
H9	O18	0.958111
O10	H11	0.982297
O10	H14	0.979605
O12	H15	0.970082
O12	H13	0.983145
O16	H17	0.976652
O18	H19	0.964106
O20	H21	0.965706
O20	H22	0.962003
O23	H24	0.959296
O23	H25	0.975363
O26	H28	0.960657
O26	H27	0.970278

Total SCF energy

	Value	Units
Total Energy	-934.26644665	Eh
Nuclear Repulsion	952.69035625	Eh
Electronic Energy	-1886.95680290	Eh
One Electron Energy	-3193.02794313	Eh
Two Electron Energy	1306.07114022	Eh
Potential Energy	-1862.88705599	Eh
Kinetic Energy	928.62060933	Eh
Virial Ratio	2.00607981

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.35195	-1.94685	0.40511
y	15.96693	-14.64715	1.31978
z	-1.15026	-1.37139	-2.52165
μ [Debye]			7.30724

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26644665	Eh
Dispersion correction	-0.01191214	Eh
Final Single Point Energy	-934.17823129	Eh
Nuclear Repulsion	952.69035625	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.161786	-1.366923	0.024943
F	-1.286869	-2.171388	0.032493
F	1.008625	-2.093537	-0.017679
F	-0.223372	-0.533829	-1.144745
O	-0.162986	-0.518848	1.243816
H	0.694974	0.036481	1.414280
H	-1.025020	0.077407	1.416515
H	1.676949	3.626231	-0.696688
H	-4.359039	-0.935568	-0.066298
O	-2.157437	0.900852	1.528897
H	-2.087980	1.524491	0.773282
O	1.891353	0.892799	1.531576
H	2.629825	0.424109	1.082726
H	-2.931037	0.325549	1.352309
H	1.729517	1.687777	0.999899
O	1.242240	2.782235	-0.561715
H	1.567576	2.177486	-1.256346
O	-3.916870	-1.059833	0.776288
H	-3.205968	-1.687478	0.601120
O	3.614661	-0.519024	-0.060902
H	3.310438	-0.175118	-0.910730
H	3.184270	-1.376103	0.016294
O	1.927297	0.679724	-2.192447
H	1.981900	0.605968	-3.147337
H	1.172659	0.129532	-1.912105
O	-1.594866	2.287442	-0.754642
H	-0.694854	2.627143	-0.627891
H	-1.473159	1.506756	-1.300990

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	1.383124
B1	F4	1.437362
B1	O5	1.484885
B1	F3	1.378277
O5	H6	1.036120
O5	H7	1.062284
H8	O16	0.958915
H9	O18	0.959639
O10	H11	0.982193
O10	H14	0.980109
O12	H15	0.969980
O12	H13	0.983096
O16	H17	0.976769
O18	H19	0.964367
O20	H21	0.965935
O20	H22	0.962175
O23	H24	0.959290
O23	H25	0.975080
O26	H28	0.960614
O26	H27	0.970301

Total SCF energy

	Value	Units
Total Energy	-934.26653958	Eh
Nuclear Repulsion	952.73701017	Eh
Electronic Energy	-1887.00354976	Eh
One Electron Energy	-3193.12554610	Eh
Two Electron Energy	1306.12199634	Eh
Potential Energy	-1862.88074619	Eh
Kinetic Energy	928.61420661	Eh
Virial Ratio	2.00608685

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.39549	-1.98255	0.41294
y	15.92762	-14.61324	1.31438
z	-1.10976	-1.40412	-2.51388
μ [Debye]			7.28646

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26653958	Eh
Dispersion correction	-0.01191336	Eh
Final Single Point Energy	-934.17824101	Eh
Nuclear Repulsion	952.73701017	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.162756	-1.363886	0.022392
F	-1.287945	-2.168199	0.028513
F	1.007472	-2.091285	-0.020764
F	-0.223590	-0.529832	-1.146550
O	-0.164068	-0.517337	1.241824
H	0.694044	0.037366	1.413197
H	-1.026427	0.078664	1.415270
H	1.676181	3.626914	-0.696068
H	-4.360995	-0.940736	-0.060169
O	-2.158629	0.901650	1.527739
H	-2.089832	1.524092	0.770996
O	1.891886	0.891964	1.531157
H	2.630429	0.422665	1.083043
H	-2.931967	0.325349	1.352461
H	1.731037	1.687321	0.999768
O	1.242542	2.782359	-0.561178
H	1.568524	2.178261	-1.256068
O	-3.916847	-1.061721	0.781503
H	-3.205402	-1.688580	0.605909
O	3.614632	-0.521586	-0.059174
H	3.312064	-0.177436	-0.909461
H	3.183548	-1.378382	0.017097
O	1.930105	0.679838	-2.191406
H	1.986143	0.607298	-3.146301
H	1.173099	0.131885	-1.912952
O	-1.594736	2.286571	-0.756850
H	-0.694778	2.625813	-0.628575
H	-1.472757	1.505073	-1.301939

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	1.383115
B1	F4	1.437279
B1	O5	1.484473
B1	F3	1.378552
O5	H6	1.036060
O5	H7	1.062527
H8	O16	0.958911
H9	O18	0.959331
O10	H11	0.982256
O10	H14	0.980253
O12	H15	0.969969
O12	H13	0.983104
O16	H17	0.976765
O18	H19	0.964334
O20	H21	0.965906
O20	H22	0.962159
O23	H24	0.959285
O23	H25	0.975114
O26	H28	0.960594
O26	H27	0.970291

Total SCF energy

	Value	Units
Total Energy	-934.26658618	Eh
Nuclear Repulsion	952.83079554	Eh
Electronic Energy	-1887.09738172	Eh
One Electron Energy	-3193.31533231	Eh
Two Electron Energy	1306.21795059	Eh
Potential Energy	-1862.88138872	Eh
Kinetic Energy	928.61480254	Eh
Virial Ratio	2.00608625

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40197	-1.99096	0.41101
y	15.90005	-14.58935	1.31070
z	-1.08404	-1.42497	-2.50901
μ [Debye]			7.27061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26658618	Eh
Dispersion correction	-0.0119154	Eh
Final Single Point Energy	-934.17824252	Eh
Nuclear Repulsion	952.83079554	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF38_orca
B	-0.162756	-1.363886	0.022392
F	-1.287945	-2.168199	0.028513
F	1.007472	-2.091285	-0.020764
F	-0.223590	-0.529832	-1.146550
O	-0.164068	-0.517337	1.241824
H	0.694044	0.037366	1.413197
H	-1.026427	0.078664	1.415270
H	1.676181	3.626914	-0.696068
H	-4.360995	-0.940736	-0.060169
O	-2.158629	0.901650	1.527739
H	-2.089832	1.524092	0.770996
O	1.891886	0.891964	1.531157
H	2.630429	0.422665	1.083043
H	-2.931967	0.325349	1.352461
H	1.731037	1.687321	0.999768
O	1.242542	2.782359	-0.561178
H	1.568524	2.178261	-1.256068
O	-3.916847	-1.061721	0.781503
H	-3.205402	-1.688580	0.605909
O	3.614632	-0.521586	-0.059174
H	3.312064	-0.177436	-0.909461
H	3.183548	-1.378382	0.017097
O	1.930105	0.679838	-2.191406
H	1.986143	0.607298	-3.146301
H	1.173099	0.131885	-1.912952
O	-1.594736	2.286571	-0.756850
H	-0.694778	2.625813	-0.628575
H	-1.472757	1.505073	-1.301939

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	1.383115
B1	F4	1.437279
B1	O5	1.484473
B1	F3	1.378552
O5	H6	1.036060
O5	H7	1.062527
H8	O16	0.958911
H9	O18	0.959331
O10	H11	0.982256
O10	H14	0.980253
O12	H15	0.969969
O12	H13	0.983104
O16	H17	0.976765
O18	H19	0.964334
O20	H21	0.965906
O20	H22	0.962159
O23	H24	0.959285
O23	H25	0.975114
O26	H28	0.960594
O26	H27	0.970291

Total SCF energy

	Value	Units
Total Energy	-934.26658892	Eh
Nuclear Repulsion	952.83079554	Eh
Electronic Energy	-1887.09738446	Eh
One Electron Energy	-3193.31541618	Eh
Two Electron Energy	1306.21803172	Eh
Potential Energy	-1862.88156908	Eh
Kinetic Energy	928.61498016	Eh
Virial Ratio	2.00608606

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.40197	-1.99093	0.41104
y	15.90005	-14.58935	1.31071
z	-1.08404	-1.42498	-2.50902
μ [Debye]			7.27064

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26658892	Eh
Dispersion correction	-0.0119154	Eh
Final Single Point Energy	-934.17824526	Eh
Nuclear Repulsion	952.83079554	Eh

Report data

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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