/8H2O/8h2O-BF3/gas CONF48

Title:	/8H2O/8h2O-BF3/gas CONF48_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495793
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 )

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.622988	-1.454001	-0.662328
F	-0.481364	-1.871370	-1.416684
F	1.554437	-2.443133	-0.512699
F	1.221352	-0.345323	-1.318685
O	0.122960	-1.025000	0.680986
H	0.703042	-0.344006	1.213189
H	-0.890545	-0.889461	0.865747
H	0.117118	1.259207	-1.737638
H	-1.915961	-0.865314	-1.769282
O	-2.299070	-0.586253	1.131048
H	-2.725687	-0.461885	0.271797
O	1.516103	0.691066	1.836287
H	1.114754	1.535052	1.565143
H	-2.382984	0.274630	1.605113
H	2.386746	0.616605	1.392814
O	-0.597816	1.890367	-1.588606
H	-1.404349	1.357071	-1.676971
O	-2.592854	-0.170875	-1.705853
H	-3.240415	-0.356029	-2.388519
O	-0.134772	2.767710	0.844618
H	-0.331213	2.469625	-0.085338
H	0.127390	3.688667	0.788528
O	3.704799	0.071674	0.290687
H	3.203509	-0.009751	-0.527738
H	3.906916	-0.836569	0.530430
O	-2.339988	1.864294	2.225858
H	-3.087029	2.433815	2.038197
H	-1.558090	2.293090	1.828401

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	1.420567
B1	F3	1.366883
B1	O5	1.496183
B1	F2	1.401015
O5	H6	1.040907
O5	H7	1.039086
H8	O16	0.965248
H9	O18	0.971830
O10	H14	0.986356
O10	H11	0.967358
O12	H15	0.979914
O12	H13	0.973094
O16	H17	0.970932
O18	H19	0.958984
O20	H22	0.959185
O20	H21	0.996123
O23	H24	0.963193
O23	H25	0.960850
O26	H28	0.976321
O26	H27	0.957936

Total SCF energy

	Value	Units
Total Energy	-934.26856697	Eh
Nuclear Repulsion	953.58386367	Eh
Electronic Energy	-1887.85243064	Eh
One Electron Energy	-3195.10266757	Eh
Two Electron Energy	1307.25023694	Eh
Potential Energy	-1862.88355197	Eh
Kinetic Energy	928.61498500	Eh
Virial Ratio	2.00608819

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37263	7.09633	-1.27631
y	17.12634	-15.20109	1.92525
z	7.53705	-8.36671	-0.82966
μ [Debye]			6.23849

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26856697	Eh
Dispersion correction	-0.0119258	Eh
Final Single Point Energy	-934.1793435	Eh
Nuclear Repulsion	953.58386367	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.623365	-1.453795	-0.662564
F	-0.480937	-1.870305	-1.417713
F	1.554022	-2.443717	-0.512216
F	1.223217	-0.345364	-1.318037
O	0.122898	-1.024636	0.680419
H	0.702974	-0.343803	1.213006
H	-0.890701	-0.889268	0.865009
H	0.116927	1.258615	-1.737009
H	-1.915495	-0.864203	-1.769723
O	-2.298938	-0.586457	1.131221
H	-2.726381	-0.462977	0.272182
O	1.515738	0.691186	1.836191
H	1.114282	1.535206	1.565271
H	-2.383224	0.274639	1.604796
H	2.386379	0.616922	1.392757
O	-0.597725	1.890265	-1.588691
H	-1.404474	1.357212	-1.676514
O	-2.593535	-0.170988	-1.705045
H	-3.240745	-0.356063	-2.388044
O	-0.134651	2.767982	0.844356
H	-0.331123	2.469285	-0.085489
H	0.126981	3.689057	0.787838
O	3.704205	0.071786	0.290257
H	3.203833	-0.011408	-0.528534
H	3.906655	-0.835927	0.531780
O	-2.339496	1.864009	2.225838
H	-3.086523	2.433595	2.038394
H	-1.557547	2.293054	1.828759

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	1.420594
B1	F3	1.366994
B1	O5	1.496078
B1	F2	1.401147
O5	H6	1.040995
O5	H7	1.039125
H8	O16	0.965250
H9	O18	0.971838
O10	H14	0.986339
O10	H11	0.967421
O12	H15	0.979880
O12	H13	0.973106
O16	H17	0.970929
O18	H19	0.958969
O20	H22	0.959179
O20	H21	0.996209
O23	H24	0.963178
O23	H25	0.960865
O26	H28	0.976317
O26	H27	0.957921

Total SCF energy

	Value	Units
Total Energy	-934.26856559	Eh
Nuclear Repulsion	953.60399141	Eh
Electronic Energy	-1887.87255700	Eh
One Electron Energy	-3195.14327216	Eh
Two Electron Energy	1307.27071517	Eh
Potential Energy	-1862.88305131	Eh
Kinetic Energy	928.61448572	Eh
Virial Ratio	2.00608873

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37731	7.09999	-1.27731
y	17.12434	-15.19926	1.92508
z	7.53811	-8.36725	-0.82914
μ [Debye]			6.23904

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26856559	Eh
Dispersion correction	-0.01192673	Eh
Final Single Point Energy	-934.17933191	Eh
Nuclear Repulsion	953.60399141	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.623268	-1.453713	-0.662746
F	-0.481089	-1.870518	-1.417730
F	1.554125	-2.443511	-0.512528
F	1.222797	-0.345355	-1.318654
O	0.122901	-1.024411	0.680194
H	0.702927	-0.343443	1.212734
H	-0.890726	-0.889499	0.865207
H	0.117080	1.258730	-1.737225
H	-1.916488	-0.865197	-1.768694
O	-2.299006	-0.586648	1.131061
H	-2.726113	-0.462525	0.271945
O	1.515554	0.691392	1.836084
H	1.114120	1.535416	1.565146
H	-2.382966	0.274275	1.605041
H	2.386157	0.617085	1.392599
O	-0.597619	1.890231	-1.588495
H	-1.404346	1.357221	-1.676595
O	-2.593166	-0.170514	-1.705526
H	-3.241004	-0.356118	-2.387785
O	-0.134728	2.768127	0.844312
H	-0.331013	2.469436	-0.085581
H	0.127169	3.689129	0.787827
O	3.704737	0.071461	0.291051
H	3.204186	-0.010627	-0.527748
H	3.906505	-0.836608	0.531726
O	-2.339358	1.863851	2.225873
H	-3.086432	2.433355	2.038382
H	-1.557492	2.292883	1.828620

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	1.420601
B1	F3	1.367026
B1	O5	1.496047
B1	F2	1.401189
O5	H6	1.041031
O5	H7	1.039168
H8	O16	0.965251
H9	O18	0.971837
O10	H14	0.986354
O10	H11	0.967423
O12	H15	0.979872
O12	H13	0.973105
O16	H17	0.970912
O18	H19	0.958968
O20	H22	0.959179
O20	H21	0.996215
O23	H24	0.963183
O23	H25	0.960846
O26	H28	0.976316
O26	H27	0.957918

Total SCF energy

	Value	Units
Total Energy	-934.26856480	Eh
Nuclear Repulsion	953.59521096	Eh
Electronic Energy	-1887.86377576	Eh
One Electron Energy	-3195.12555920	Eh
Two Electron Energy	1307.26178344	Eh
Potential Energy	-1862.88300849	Eh
Kinetic Energy	928.61444369	Eh
Virial Ratio	2.00608877

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37718	7.09864	-1.27855
y	17.12356	-15.19899	1.92457
z	7.54120	-8.36891	-0.82772
μ [Debye]			6.23843

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.2685648	Eh
Dispersion correction	-0.0119267	Eh
Final Single Point Energy	-934.17933934	Eh
Nuclear Repulsion	953.59521096	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.623147	-1.453642	-0.662971
F	-0.481243	-1.870492	-1.417874
F	1.553961	-2.443509	-0.513004
F	1.222513	-0.345446	-1.319287
O	0.122862	-1.024155	0.679925
H	0.702855	-0.343073	1.212420
H	-0.890770	-0.889545	0.865268
H	0.117189	1.258771	-1.737434
H	-1.915974	-0.864416	-1.769395
O	-2.299017	-0.586888	1.131275
H	-2.726152	-0.462643	0.272221
O	1.515319	0.691631	1.835904
H	1.114114	1.535708	1.564774
H	-2.382618	0.274094	1.605250
H	2.386039	0.617140	1.392650
O	-0.597758	1.889889	-1.588227
H	-1.404333	1.356681	-1.676501
O	-2.593979	-0.171180	-1.704521
H	-3.240906	-0.355743	-2.387940
O	-0.134674	2.768210	0.844187
H	-0.331085	2.469720	-0.085734
H	0.127320	3.689197	0.787815
O	3.705032	0.071309	0.291704
H	3.204027	-0.010749	-0.526834
H	3.907028	-0.836755	0.532177
O	-2.339193	1.863783	2.225883
H	-3.086294	2.433271	2.038430
H	-1.557432	2.292738	1.828336

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	1.420594
B1	F3	1.367019
B1	O5	1.496033
B1	F2	1.401185
O5	H6	1.041065
O5	H7	1.039193
H8	O16	0.965257
H9	O18	0.971841
O10	H14	0.986373
O10	H11	0.967396
O12	H15	0.979886
O12	H13	0.973110
O16	H17	0.970910
O18	H19	0.958978
O20	H22	0.959185
O20	H21	0.996206
O23	H24	0.963195
O23	H25	0.960838
O26	H28	0.976318
O26	H27	0.957922

Total SCF energy

	Value	Units
Total Energy	-934.26855611	Eh
Nuclear Repulsion	953.59577577	Eh
Electronic Energy	-1887.86433188	Eh
One Electron Energy	-3195.12639438	Eh
Two Electron Energy	1307.26206250	Eh
Potential Energy	-1862.88292200	Eh
Kinetic Energy	928.61436590	Eh
Virial Ratio	2.00608885

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37394	7.09795	-1.27599
y	17.12513	-15.19805	1.92708
z	7.54252	-8.37214	-0.82961
μ [Debye]			6.24167

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26855611	Eh
Dispersion correction	-0.01192693	Eh
Final Single Point Energy	-934.17933293	Eh
Nuclear Repulsion	953.59577577	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.623325	-1.453457	-0.663302
F	-0.480942	-1.869722	-1.418751
F	1.553594	-2.443807	-0.513096
F	1.223516	-0.345390	-1.319112
O	0.122784	-1.023866	0.679406
H	0.702725	-0.342843	1.212130
H	-0.890897	-0.889379	0.864698
H	0.117170	1.258249	-1.736971
H	-1.916465	-0.864562	-1.768887
O	-2.298931	-0.587124	1.131362
H	-2.726373	-0.463311	0.272395
O	1.515003	0.691784	1.835692
H	1.113859	1.535941	1.564653
H	-2.382663	0.273983	1.605071
H	2.385880	0.617397	1.392726
O	-0.597491	1.889838	-1.588355
H	-1.404345	1.356964	-1.676198
O	-2.593914	-0.170730	-1.704595
H	-3.241548	-0.355983	-2.387160
O	-0.134529	2.768371	0.844006
H	-0.331130	2.469704	-0.085842
H	0.127075	3.689460	0.787479
O	3.704656	0.071358	0.291815
H	3.204332	-0.011955	-0.527015
H	3.907177	-0.836303	0.533429
O	-2.338860	1.863535	2.225845
H	-3.085943	2.433111	2.038582
H	-1.557081	2.292643	1.828492

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	1.420608
B1	F3	1.367024
B1	O5	1.495979
B1	F2	1.401209
O5	H6	1.041114
O5	H7	1.039216
H8	O16	0.965263
H9	O18	0.971840
O10	H14	0.986365
O10	H11	0.967399
O12	H15	0.979887
O12	H13	0.973129
O16	H17	0.970919
O18	H19	0.958980
O20	H22	0.959186
O20	H21	0.996229
O23	H24	0.963197
O23	H25	0.960854
O26	H28	0.976320
O26	H27	0.957923

Total SCF energy

	Value	Units
Total Energy	-934.26856857	Eh
Nuclear Repulsion	953.61624243	Eh
Electronic Energy	-1887.88481100	Eh
One Electron Energy	-3195.16856713	Eh
Two Electron Energy	1307.28375612	Eh
Potential Energy	-1862.88310482	Eh
Kinetic Energy	928.61453624	Eh
Virial Ratio	2.00608868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37722	7.09943	-1.27779
y	17.12223	-15.19683	1.92539
z	7.54719	-8.37362	-0.82643
μ [Debye]			6.23796

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26856857	Eh
Dispersion correction	-0.01192756	Eh
Final Single Point Energy	-934.17933715	Eh
Nuclear Repulsion	953.61624243	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF48_orca
B	0.623325	-1.453457	-0.663302
F	-0.480942	-1.869722	-1.418751
F	1.553594	-2.443807	-0.513096
F	1.223516	-0.345390	-1.319112
O	0.122784	-1.023866	0.679406
H	0.702725	-0.342843	1.212130
H	-0.890897	-0.889379	0.864698
H	0.117170	1.258249	-1.736971
H	-1.916465	-0.864562	-1.768887
O	-2.298931	-0.587124	1.131362
H	-2.726373	-0.463311	0.272395
O	1.515003	0.691784	1.835692
H	1.113859	1.535941	1.564653
H	-2.382663	0.273983	1.605071
H	2.385880	0.617397	1.392726
O	-0.597491	1.889838	-1.588355
H	-1.404345	1.356964	-1.676198
O	-2.593914	-0.170730	-1.704595
H	-3.241548	-0.355983	-2.387160
O	-0.134529	2.768371	0.844006
H	-0.331130	2.469704	-0.085842
H	0.127075	3.689460	0.787479
O	3.704656	0.071358	0.291815
H	3.204332	-0.011955	-0.527015
H	3.907177	-0.836303	0.533429
O	-2.338860	1.863535	2.225845
H	-3.085943	2.433111	2.038582
H	-1.557081	2.292643	1.828492

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	1.420608
B1	F3	1.367024
B1	O5	1.495979
B1	F2	1.401209
O5	H6	1.041114
O5	H7	1.039216
H8	O16	0.965263
H9	O18	0.971840
O10	H14	0.986365
O10	H11	0.967399
O12	H15	0.979887
O12	H13	0.973129
O16	H17	0.970919
O18	H19	0.958980
O20	H22	0.959186
O20	H21	0.996229
O23	H24	0.963197
O23	H25	0.960854
O26	H28	0.976320
O26	H27	0.957923

Total SCF energy

	Value	Units
Total Energy	-934.26856412	Eh
Nuclear Repulsion	953.61624243	Eh
Electronic Energy	-1887.88480655	Eh
One Electron Energy	-3195.16842256	Eh
Two Electron Energy	1307.28361601	Eh
Potential Energy	-1862.88294314	Eh
Kinetic Energy	928.61437902	Eh
Virial Ratio	2.00608884

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.37722	7.09950	-1.27773
y	17.12223	-15.19672	1.92551
z	7.54719	-8.37372	-0.82653
μ [Debye]			6.23820

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26856412	Eh
Dispersion correction	-0.01192756	Eh
Final Single Point Energy	-934.17933269	Eh
Nuclear Repulsion	953.61624243	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