/7H2O/7H2O-BF3/gas CONF6

Title:	/7H2O/7H2O-BF3/gas CONF6_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496587
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF6_orca
O	0.968909	2.169930	-0.025908
H	1.648511	1.491395	0.439986
H	0.977977	1.923569	-1.011578
H	2.511537	-0.203546	0.249211
O	0.861660	-0.555346	2.832871
H	0.595503	0.109410	3.473976
O	-1.302618	1.419538	0.743083
H	0.025611	1.928317	0.309707
H	0.066613	-0.730382	2.302446
H	-1.995491	2.074644	0.849001
O	2.455211	0.466709	0.954143
H	1.967085	0.048519	1.706916
O	-0.095255	-2.511666	-1.339309
H	-0.278481	-2.903621	-0.481190
H	-0.748942	-1.799419	-1.404503
O	0.943348	1.200170	-2.404895
H	1.440192	0.377719	-2.224040
H	0.027813	0.921460	-2.512180
O	2.135623	-1.099266	-1.381159
H	1.345949	-1.700252	-1.335327
H	2.824434	-1.582436	-1.842138
B	-1.847363	0.129106	0.313672
F	-1.558821	-0.090847	-1.066055
F	-1.175779	-0.898780	1.027251
F	-3.201072	0.068606	0.527621

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.067392
O1	H3	1.016032
O1	H8	1.029964
H4	O11	0.974343
O5	H6	0.961122
O5	H9	0.971642
O7	B22	1.465045
O7	H10	0.959404
O11	H12	0.989857
O13	H14	0.961025
O13	H15	0.968944
O16	H17	0.977746
O16	H18	0.963013
O19	H21	0.959383
O19	H20	0.993413
B22	F25	1.371846
B22	F24	1.420130
B22	F23	1.426633

Total SCF energy

	Value	Units
Total Energy	-857.98549787	Eh
Nuclear Repulsion	822.10211580	Eh
Electronic Energy	-1680.08761367	Eh
One Electron Energy	-2827.34968220	Eh
Two Electron Energy	1147.26206853	Eh
Potential Energy	-1710.76571250	Eh
Kinetic Energy	852.78021463	Eh
Virial Ratio	2.00610390

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08923	-17.11162	0.97761
y	0.66531	-0.81171	-0.14640
z	-2.14988	2.10548	-0.04441
μ [Debye]			2.51513

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98549787	Eh
Dispersion correction	-0.01033098	Eh
Final Single Point Energy	-857.90392317	Eh
Nuclear Repulsion	822.1021158	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF6_orca
O	0.969050	2.170088	-0.026048
H	1.648944	1.491590	0.439642
H	0.977657	1.923516	-1.011712
H	2.511887	-0.204028	0.249708
O	0.860194	-0.553907	2.830428
H	0.597294	0.102955	3.478635
O	-1.302017	1.418777	0.744057
H	0.026116	1.928182	0.310080
H	0.063337	-0.723297	2.302405
H	-1.995054	2.074019	0.848489
O	2.455844	0.467226	0.953724
H	1.968543	0.050308	1.707733
O	-0.095089	-2.512189	-1.338423
H	-0.278802	-2.902326	-0.479756
H	-0.748594	-1.800153	-1.405493
O	0.942474	1.199779	-2.404682
H	1.439509	0.377324	-2.224469
H	0.026791	0.920898	-2.510397
O	2.135700	-1.099663	-1.381635
H	1.346367	-1.700797	-1.336342
H	2.824530	-1.582184	-1.843315
B	-1.847039	0.128632	0.313095
F	-1.558190	-0.090012	-1.066824
F	-1.176280	-0.899516	1.026313
F	-3.201013	0.068313	0.526391

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.067465
O1	H3	1.016073
O1	H8	1.029867
H4	O11	0.974352
O5	H6	0.959561
O5	H9	0.970815
O7	B22	1.465350
O7	H10	0.959452
O11	H12	0.989855
O13	H14	0.960868
O13	H15	0.968794
O16	H17	0.977728
O16	H18	0.963029
O19	H21	0.959407
O19	H20	0.993207
B22	F25	1.371998
B22	F24	1.419749
B22	F23	1.426680

Total SCF energy

	Value	Units
Total Energy	-857.98552668	Eh
Nuclear Repulsion	822.17253769	Eh
Electronic Energy	-1680.15806437	Eh
One Electron Energy	-2827.49300013	Eh
Two Electron Energy	1147.33493575	Eh
Potential Energy	-1710.77138935	Eh
Kinetic Energy	852.78586267	Eh
Virial Ratio	2.00609727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.08921	-17.10893	0.98028
y	0.66682	-0.81390	-0.14709
z	-2.13815	2.10173	-0.03642
μ [Debye]			2.52127

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98552668	Eh
Dispersion correction	-0.0103318	Eh
Final Single Point Energy	-857.90394056	Eh
Nuclear Repulsion	822.17253769	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF6_orca
O	0.969756	2.170349	-0.026315
H	1.650279	1.492035	0.439103
H	0.977688	1.923187	-1.011941
H	2.514300	-0.202636	0.249438
O	0.858110	-0.551411	2.827981
H	0.598201	0.091958	3.489411
O	-1.300882	1.417660	0.745791
H	0.027477	1.927834	0.310723
H	0.059810	-0.713658	2.300820
H	-1.994051	2.073439	0.846539
O	2.457278	0.468476	0.953432
H	1.969097	0.051784	1.706802
O	-0.094538	-2.513846	-1.337038
H	-0.278501	-2.899267	-0.476380
H	-0.747868	-1.802306	-1.408042
O	0.939516	1.199193	-2.404329
H	1.437852	0.377421	-2.224735
H	0.023687	0.919035	-2.505867
O	2.136108	-1.099974	-1.383685
H	1.347434	-1.701312	-1.334806
H	2.823989	-1.583000	-1.846269
B	-1.846606	0.128285	0.311777
F	-1.557285	-0.087870	-1.068536
F	-1.177571	-0.900536	1.024167
F	-3.201118	0.068697	0.523574

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.067631
O1	H3	1.016174
O1	H8	1.029708
H4	O11	0.974295
O5	H6	0.958627
O5	H9	0.970312
O7	B22	1.465834
O7	H10	0.959520
O11	H12	0.989707
O13	H14	0.960793
O13	H15	0.968592
O16	H17	0.977702
O16	H18	0.963089
O19	H21	0.959416
O19	H20	0.992977
B22	F25	1.372265
B22	F24	1.419007
B22	F23	1.426777

Total SCF energy

	Value	Units
Total Energy	-857.98555175	Eh
Nuclear Repulsion	822.20505859	Eh
Electronic Energy	-1680.19061034	Eh
One Electron Energy	-2827.55762522	Eh
Two Electron Energy	1147.36701488	Eh
Potential Energy	-1710.77380586	Eh
Kinetic Energy	852.78825411	Eh
Virial Ratio	2.00609448

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09098	-17.10527	0.98571
y	0.66285	-0.81421	-0.15136
z	-2.11415	2.09196	-0.02219
μ [Debye]			2.53546

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98555175	Eh
Dispersion correction	-0.01033268	Eh
Final Single Point Energy	-857.90395355	Eh
Nuclear Repulsion	822.20505859	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF6_orca
O	0.970334	2.170946	-0.026813
H	1.651658	1.493107	0.438338
H	0.976897	1.923151	-1.012367
H	2.514969	-0.202860	0.251314
O	0.857718	-0.552044	2.825841
H	0.599715	0.082814	3.496936
O	-1.300296	1.417534	0.746237
H	0.028680	1.928139	0.311457
H	0.058051	-0.710577	2.299252
H	-1.993268	2.074009	0.843891
O	2.458565	0.470076	0.953506
H	1.970180	0.056215	1.708244
O	-0.094264	-2.515744	-1.334482
H	-0.278729	-2.896215	-0.471634
H	-0.747951	-1.805062	-1.410030
O	0.937199	1.197971	-2.403704
H	1.435938	0.376193	-2.225279
H	0.021009	0.917662	-2.502101
O	2.136498	-1.100523	-1.383287
H	1.347998	-1.702230	-1.338677
H	2.824604	-1.581125	-1.848058
B	-1.846568	0.128880	0.310307
F	-1.557084	-0.085938	-1.070248
F	-1.178367	-0.900747	1.021789
F	-3.201320	0.069909	0.521195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.067724
O1	H3	1.016249
O1	H8	1.029609
H4	O11	0.974217
O5	H6	0.959155
O5	H9	0.970513
O7	H10	0.959534
O7	B22	1.465973
O11	H12	0.989662
O13	H14	0.960881
O13	H15	0.968547
O16	H17	0.977699
O16	H18	0.963151
O19	H21	0.959417
O19	H20	0.992861
B22	F25	1.372335
B22	F24	1.418743
B22	F23	1.426843

Total SCF energy

	Value	Units
Total Energy	-857.98556524	Eh
Nuclear Repulsion	822.19785678	Eh
Electronic Energy	-1680.18342202	Eh
One Electron Energy	-2827.54904786	Eh
Two Electron Energy	1147.36562585	Eh
Potential Energy	-1710.77025925	Eh
Kinetic Energy	852.78469402	Eh
Virial Ratio	2.00609869

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09242	-17.10405	0.98837
y	0.65718	-0.80865	-0.15148
z	-2.09549	2.08041	-0.01508
μ [Debye]			2.54186

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98556524	Eh
Dispersion correction	-0.01033145	Eh
Final Single Point Energy	-857.90395823	Eh
Nuclear Repulsion	822.19785678	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF6_orca
O	0.970334	2.170946	-0.026813
H	1.651658	1.493107	0.438338
H	0.976897	1.923151	-1.012367
H	2.514969	-0.202860	0.251314
O	0.857718	-0.552044	2.825841
H	0.599715	0.082814	3.496936
O	-1.300296	1.417534	0.746237
H	0.028680	1.928139	0.311457
H	0.058051	-0.710577	2.299252
H	-1.993268	2.074009	0.843891
O	2.458565	0.470076	0.953506
H	1.970180	0.056215	1.708244
O	-0.094264	-2.515744	-1.334482
H	-0.278729	-2.896215	-0.471634
H	-0.747951	-1.805062	-1.410030
O	0.937199	1.197971	-2.403704
H	1.435938	0.376193	-2.225279
H	0.021009	0.917662	-2.502101
O	2.136498	-1.100523	-1.383287
H	1.347998	-1.702230	-1.338677
H	2.824604	-1.581125	-1.848058
B	-1.846568	0.128880	0.310307
F	-1.557084	-0.085938	-1.070248
F	-1.178367	-0.900747	1.021789
F	-3.201320	0.069909	0.521195

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H2	1.067724
O1	H3	1.016249
O1	H8	1.029609
H4	O11	0.974217
O5	H6	0.959155
O5	H9	0.970513
O7	H10	0.959534
O7	B22	1.465973
O11	H12	0.989662
O13	H14	0.960881
O13	H15	0.968547
O16	H17	0.977699
O16	H18	0.963151
O19	H21	0.959417
O19	H20	0.992861
B22	F25	1.372335
B22	F24	1.418743
B22	F23	1.426843

Total SCF energy

	Value	Units
Total Energy	-857.98557626	Eh
Nuclear Repulsion	822.19785678	Eh
Electronic Energy	-1680.18343304	Eh
One Electron Energy	-2827.54981308	Eh
Two Electron Energy	1147.36638004	Eh
Potential Energy	-1710.77095559	Eh
Kinetic Energy	852.78537933	Eh
Virial Ratio	2.00609790

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	18.09242	-17.10411	0.98831
y	0.65718	-0.80857	-0.15139
z	-2.09549	2.08034	-0.01515
μ [Debye]			2.54168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98557626	Eh
Dispersion correction	-0.01033145	Eh
Final Single Point Energy	-857.90396925	Eh
Nuclear Repulsion	822.19785678	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