/8H2O/8h2O-BF3/gas CONF11

Title:	/8H2O/8h2O-BF3/gas CONF11_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495723
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF11_orca
B	-0.299832	-1.945598	0.622001
F	0.952050	-2.389854	0.156758
F	-1.053530	-1.496226	-0.470824
F	-0.973401	-2.913393	1.301527
O	-0.023541	-0.796099	1.561205
H	0.812754	-0.191304	1.431396
H	-0.827366	-0.240244	1.838814
H	1.125009	2.517854	-0.977030
H	-1.793269	1.833848	-0.773254
O	-2.029873	0.678809	2.111819
H	-2.046794	1.365149	1.407614
O	1.939256	0.713948	1.248847
H	1.638360	1.563909	0.829515
H	-2.850255	0.185367	2.040405
H	2.563859	0.322809	0.628217
O	1.020924	2.823516	-0.064312
H	0.061462	2.856429	0.078339
O	-1.821893	2.405590	0.048681
H	-2.447888	3.112713	-0.119323
O	-1.573394	0.842558	-2.011460
H	-1.565162	-0.044651	-1.629645
H	-0.662505	0.978371	-2.327261
O	1.164792	1.253234	-2.493837
H	1.674348	0.487374	-2.151235
H	1.534257	1.472825	-3.350745
O	2.528742	-0.788714	-1.335047
H	1.939893	-1.425079	-0.888873
H	3.232080	-1.305986	-1.732013

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	1.360911
B1	F3	1.401521
B1	O5	1.509897
B1	F2	1.407488
O5	H7	1.015961
O5	H6	1.040200
H8	O16	0.968151
H9	O18	1.001641
O10	H11	0.983491
O10	H14	0.960006
O12	H13	0.994390
O12	H15	0.963483
O16	H17	0.970567
O18	H19	0.959228
O20	H22	0.973599
O20	H21	0.965914
O23	H24	0.981613
O23	H25	0.958653
O26	H28	0.959081
O26	H27	0.975077

Total SCF energy

	Value	Units
Total Energy	-934.27174334	Eh
Nuclear Repulsion	950.79989523	Eh
Electronic Energy	-1885.07163857	Eh
One Electron Energy	-3189.65469728	Eh
Two Electron Energy	1304.58305871	Eh
Potential Energy	-1862.89751801	Eh
Kinetic Energy	928.62577467	Eh
Virial Ratio	2.00607992

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58954	-3.20302	0.38652
y	21.76218	-20.39242	1.36977
z	-7.00444	4.97433	-2.03010
μ [Debye]			6.30190

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27174334	Eh
Dispersion correction	-0.01178606	Eh
Final Single Point Energy	-934.18232894	Eh
Nuclear Repulsion	950.79989523	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF11_orca
B	-0.299478	-1.945811	0.622176
F	0.952202	-2.390314	0.156667
F	-1.053002	-1.495964	-0.470616
F	-0.973690	-2.913332	1.301869
O	-0.023156	-0.796398	1.561724
H	0.813138	-0.191412	1.431443
H	-0.827043	-0.240543	1.839193
H	1.125020	2.518690	-0.976948
H	-1.792979	1.835004	-0.773885
O	-2.029886	0.678217	2.112122
H	-2.046191	1.365203	1.408429
O	1.938834	0.713960	1.247919
H	1.637148	1.564016	0.829222
H	-2.850030	0.184962	2.039870
H	2.561852	0.322676	0.625914
O	1.020553	2.824412	-0.064317
H	0.061045	2.856581	0.078300
O	-1.822369	2.405441	0.048950
H	-2.448105	3.112899	-0.118604
O	-1.572953	0.842951	-2.011704
H	-1.564871	-0.044224	-1.629903
H	-0.661898	0.978779	-2.326900
O	1.164925	1.253034	-2.494262
H	1.675211	0.487866	-2.151166
H	1.534358	1.472426	-3.351221
O	2.528073	-0.789536	-1.335099
H	1.939798	-1.426331	-0.888571
H	3.232586	-1.306091	-1.730323

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	1.361118
B1	F3	1.401555
B1	O5	1.510051
B1	F2	1.407474
O5	H7	1.015972
O5	H6	1.040370
H8	O16	0.968129
H9	O18	1.001658
O10	H11	0.983565
O10	H14	0.959769
O12	H13	0.994443
O12	H15	0.963403
O16	H17	0.970582
O18	H19	0.959227
O20	H22	0.973560
O20	H21	0.965876
O23	H24	0.981626
O23	H25	0.958641
O26	H28	0.958838
O26	H27	0.975173

Total SCF energy

	Value	Units
Total Energy	-934.27175213	Eh
Nuclear Repulsion	950.78358943	Eh
Electronic Energy	-1885.05534156	Eh
One Electron Energy	-3189.61952642	Eh
Two Electron Energy	1304.56418486	Eh
Potential Energy	-1862.89750124	Eh
Kinetic Energy	928.62574911	Eh
Virial Ratio	2.00607996

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58938	-3.20066	0.38872
y	21.76438	-20.39297	1.37141
z	-7.00515	4.97572	-2.02943
μ [Debye]			6.30370

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27175213	Eh
Dispersion correction	-0.01178612	Eh
Final Single Point Energy	-934.18234014	Eh
Nuclear Repulsion	950.78358943	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF11_orca
B	-0.299198	-1.946070	0.622211
F	0.952499	-2.390466	0.156649
F	-1.052544	-1.496098	-0.470671
F	-0.973613	-2.913589	1.301997
O	-0.022993	-0.796748	1.562068
H	0.813074	-0.191352	1.431073
H	-0.827038	-0.241066	1.839375
H	1.124651	2.520138	-0.977080
H	-1.793987	1.834260	-0.772899
O	-2.029641	0.678164	2.112272
H	-2.046378	1.364585	1.408012
O	1.937962	0.714080	1.246885
H	1.636690	1.564227	0.828044
H	-2.849568	0.184673	2.040807
H	2.560869	0.322444	0.625008
O	1.020188	2.825312	-0.064301
H	0.060682	2.857671	0.078353
O	-1.821980	2.406018	0.049083
H	-2.448384	3.112915	-0.118352
O	-1.572092	0.843787	-2.011831
H	-1.564176	-0.043603	-1.630587
H	-0.660968	0.979640	-2.326797
O	1.165867	1.253307	-2.493998
H	1.674564	0.486861	-2.151385
H	1.535013	1.471719	-3.351330
O	2.528361	-0.789993	-1.333974
H	1.939273	-1.426782	-0.888298
H	3.231976	-1.306857	-1.730065

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	1.361263
B1	F3	1.401569
B1	O5	1.510153
B1	F2	1.407473
O5	H7	1.015958
O5	H6	1.040515
H8	O16	0.968096
H9	O18	1.001671
O10	H11	0.983583
O10	H14	0.959646
O12	H13	0.994456
O12	H15	0.963391
O16	H17	0.970592
O18	H19	0.959229
O20	H22	0.973554
O20	H21	0.965852
O23	H24	0.981629
O23	H25	0.958640
O26	H28	0.958703
O26	H27	0.975270

Total SCF energy

	Value	Units
Total Energy	-934.27174006	Eh
Nuclear Repulsion	950.78124331	Eh
Electronic Energy	-1885.05298337	Eh
One Electron Energy	-3189.61443868	Eh
Two Electron Energy	1304.56145531	Eh
Potential Energy	-1862.89704235	Eh
Kinetic Energy	928.62530229	Eh
Virial Ratio	2.00608043

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58352	-3.19957	0.38395
y	21.76330	-20.39488	1.36842
z	-7.00692	4.97529	-2.03162
μ [Debye]			6.30216

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27174006	Eh
Dispersion correction	-0.01178641	Eh
Final Single Point Energy	-934.18232329	Eh
Nuclear Repulsion	950.78124331	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF11_orca
B	-0.299291	-1.946143	0.622275
F	0.952533	-2.390540	0.157062
F	-1.052490	-1.496489	-0.470811
F	-0.973434	-2.913820	1.301906
O	-0.022995	-0.796869	1.562031
H	0.812854	-0.191183	1.430756
H	-0.827055	-0.241335	1.839437
H	1.124280	2.520369	-0.977204
H	-1.792940	1.835136	-0.773071
O	-2.029645	0.677939	2.112325
H	-2.046629	1.364356	1.408185
O	1.937571	0.714171	1.246344
H	1.636868	1.564480	0.827497
H	-2.849746	0.184335	2.040971
H	2.561441	0.322774	0.625139
O	1.019856	2.825417	-0.064397
H	0.060359	2.858197	0.078165
O	-1.822284	2.405868	0.049528
H	-2.448197	3.113149	-0.118137
O	-1.572053	0.844019	-2.011686
H	-1.564076	-0.043260	-1.630152
H	-0.661106	0.979541	-2.327460
O	1.165517	1.252661	-2.494213
H	1.675182	0.487024	-2.151391
H	1.535362	1.472291	-3.350951
O	2.528006	-0.790449	-1.334115
H	1.939148	-1.427059	-0.887959
H	3.232074	-1.307402	-1.729802

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	1.361163
B1	F3	1.401547
B1	O5	1.510070
B1	F2	1.407471
O5	H7	1.015916
O5	H6	1.040544
H8	O16	0.968078
H9	O18	1.001631
O10	H11	0.983499
O10	H14	0.959845
O12	H13	0.994425
O12	H15	0.963484
O16	H17	0.970584
O18	H19	0.959231
O20	H22	0.973604
O20	H21	0.965865
O23	H24	0.981573
O23	H25	0.958657
O26	H28	0.958916
O26	H27	0.975234

Total SCF energy

	Value	Units
Total Energy	-934.27174155	Eh
Nuclear Repulsion	950.78904167	Eh
Electronic Energy	-1885.06078323	Eh
One Electron Energy	-3189.63381396	Eh
Two Electron Energy	1304.57303073	Eh
Potential Energy	-1862.89721389	Eh
Kinetic Energy	928.62547234	Eh
Virial Ratio	2.00608024

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58593	-3.19825	0.38768
y	21.76749	-20.39482	1.37267
z	-7.00690	4.97634	-2.03055
μ [Debye]			6.30738

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27174155	Eh
Dispersion correction	-0.0117861	Eh
Final Single Point Energy	-934.18232727	Eh
Nuclear Repulsion	950.78904167	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF11_orca
B	-0.299291	-1.946143	0.622275
F	0.952533	-2.390540	0.157062
F	-1.052490	-1.496489	-0.470811
F	-0.973434	-2.913820	1.301906
O	-0.022995	-0.796869	1.562031
H	0.812854	-0.191183	1.430756
H	-0.827055	-0.241335	1.839437
H	1.124280	2.520369	-0.977204
H	-1.792940	1.835136	-0.773071
O	-2.029645	0.677939	2.112325
H	-2.046629	1.364356	1.408185
O	1.937571	0.714171	1.246344
H	1.636868	1.564480	0.827497
H	-2.849746	0.184335	2.040971
H	2.561441	0.322774	0.625139
O	1.019856	2.825417	-0.064397
H	0.060359	2.858197	0.078165
O	-1.822284	2.405868	0.049528
H	-2.448197	3.113149	-0.118137
O	-1.572053	0.844019	-2.011686
H	-1.564076	-0.043260	-1.630152
H	-0.661106	0.979541	-2.327460
O	1.165517	1.252661	-2.494213
H	1.675182	0.487024	-2.151391
H	1.535362	1.472291	-3.350951
O	2.528006	-0.790449	-1.334115
H	1.939148	-1.427059	-0.887959
H	3.232074	-1.307402	-1.729802

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	1.361163
B1	F3	1.401547
B1	O5	1.510070
B1	F2	1.407471
O5	H7	1.015916
O5	H6	1.040544
H8	O16	0.968078
H9	O18	1.001631
O10	H11	0.983499
O10	H14	0.959845
O12	H13	0.994425
O12	H15	0.963484
O16	H17	0.970584
O18	H19	0.959231
O20	H22	0.973604
O20	H21	0.965865
O23	H24	0.981573
O23	H25	0.958657
O26	H28	0.958916
O26	H27	0.975234

Total SCF energy

	Value	Units
Total Energy	-934.27174537	Eh
Nuclear Repulsion	950.78904167	Eh
Electronic Energy	-1885.06078704	Eh
One Electron Energy	-3189.63361216	Eh
Two Electron Energy	1304.57282512	Eh
Potential Energy	-1862.89718268	Eh
Kinetic Energy	928.62543732	Eh
Virial Ratio	2.00608029

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	3.58593	-3.19846	0.38747
y	21.76749	-20.39498	1.37251
z	-7.00690	4.97642	-2.03047
μ [Debye]			6.30690

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.27174537	Eh
Dispersion correction	-0.0117861	Eh
Final Single Point Energy	-934.18233109	Eh
Nuclear Repulsion	950.78904167	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