/6H2O/6Agua-BF3/acidity/gas CONF20

Title:	/6H2O/6Agua-BF3/acidity/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498564
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF20_orca
B	-0.750224	0.847646	-0.234097
F	-1.270270	-0.401428	0.210434
F	-0.258202	0.665462	-1.538797
F	-1.798224	1.789171	-0.258333
O	0.309190	1.300336	0.645019
H	-0.009523	2.018743	1.191752
H	1.257230	-0.146456	1.867789
H	-3.586392	-0.484562	0.671533
H	2.566361	-0.655319	-1.308823
O	0.816615	-2.633551	0.238297
H	1.289791	-2.283082	-0.543903
O	3.188225	0.557925	-0.057465
H	2.417973	1.139387	-0.098833
H	-0.011838	-2.142005	0.231669
H	2.985438	0.027370	0.737896
O	-4.299280	0.155945	0.636352
H	-3.839579	0.928366	0.300236
O	1.935256	-0.809788	2.052079
H	1.627202	-1.578060	1.532445
O	2.006981	-1.238695	-1.859171
H	1.225719	-0.696281	-2.017363

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449183
B1	F4	1.409028
B1	F3	1.406243
B1	F2	1.424163
O5	H6	0.957394
H7	O18	0.966277
H8	O16	0.959008
H9	O20	0.977812
O10	H11	0.979061
O10	H14	0.963325
O12	H15	0.977349
O12	H13	0.965970
O16	H17	0.959653
O18	H19	0.977322
O20	H21	0.964162

Total SCF energy

	Value	Units
Total Energy	-781.17385923	Eh
Nuclear Repulsion	651.22603818	Eh
Electronic Energy	-1432.39989741	Eh
One Electron Energy	-2395.08596285	Eh
Two Electron Energy	962.68606544	Eh
Potential Energy	-1557.75818036	Eh
Kinetic Energy	776.58432113	Eh
Virial Ratio	2.00590990

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.34411	-9.41685	-0.07274
y	-6.27742	7.23921	0.96179
z	4.21929	-4.01519	0.20410
μ [Debye]			2.50594

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17385923	Eh
Dispersion correction	-0.00785632	Eh
Final Single Point Energy	-781.10868105	Eh
Nuclear Repulsion	651.22603818	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF20_orca
B	-0.751377	0.847226	-0.234235
F	-1.273365	-0.400850	0.210233
F	-0.259862	0.663312	-1.538878
F	-1.798379	1.789542	-0.259663
O	0.309222	1.296923	0.645245
H	-0.006417	2.017929	1.189535
H	1.255474	-0.144837	1.868105
H	-3.584823	-0.485214	0.671792
H	2.568732	-0.649145	-1.312794
O	0.818341	-2.632659	0.238729
H	1.287140	-2.283303	-0.546318
O	3.188690	0.558665	-0.056222
H	2.417823	1.137924	-0.095755
H	-0.011445	-2.143841	0.233659
H	2.985919	0.023001	0.735395
O	-4.297278	0.156346	0.637928
H	-3.837337	0.928144	0.299749
O	1.934749	-0.807903	2.050266
H	1.623206	-1.577126	1.534410
O	2.006981	-1.237501	-1.855120
H	1.226443	-0.695491	-2.017430

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449339
B1	F4	1.408836
B1	F3	1.406238
B1	F2	1.423979
O5	H6	0.956937
H7	O18	0.966568
H8	O16	0.959343
H9	O20	0.977673
O10	H11	0.978837
O10	H14	0.963075
O12	H15	0.977092
O12	H13	0.965059
O16	H17	0.959991
O18	H19	0.977175
O20	H21	0.964033

Total SCF energy

	Value	Units
Total Energy	-781.17394850	Eh
Nuclear Repulsion	651.40096665	Eh
Electronic Energy	-1432.57491515	Eh
One Electron Energy	-2395.44656660	Eh
Two Electron Energy	962.87165144	Eh
Potential Energy	-1557.76246729	Eh
Kinetic Energy	776.58851878	Eh
Virial Ratio	2.00590458

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.35350	-9.42728	-0.07379
y	-6.27601	7.23458	0.95857
z	4.21501	-4.02032	0.19469
μ [Debye]			2.49330

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1739485	Eh
Dispersion correction	-0.00785917	Eh
Final Single Point Energy	-781.10868672	Eh
Nuclear Repulsion	651.40096665	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF20_orca
B	-0.752992	0.845732	-0.235018
F	-1.275996	-0.401745	0.209343
F	-0.262088	0.661283	-1.539857
F	-1.798782	1.788979	-0.261166
O	0.308446	1.293028	0.644960
H	-0.003482	2.018063	1.185476
H	1.255436	-0.143358	1.864323
H	-3.582158	-0.485425	0.673491
H	2.568303	-0.649731	-1.310116
O	0.816739	-2.633168	0.237266
H	1.289746	-2.278207	-0.542821
O	3.188844	0.558108	-0.054542
H	2.418913	1.137502	-0.092833
H	-0.011880	-2.142840	0.233070
H	2.985141	0.020345	0.735308
O	-4.294656	0.156426	0.639182
H	-3.834104	0.927985	0.300584
O	1.932101	-0.808280	2.050737
H	1.623079	-1.575663	1.530756
O	2.006273	-1.235118	-1.855170
H	1.225546	-0.692763	-2.014389

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449512
B1	F4	1.408572
B1	F3	1.406276
B1	F2	1.423794
O5	H6	0.956626
H7	O18	0.966823
H8	O16	0.959585
H9	O20	0.977568
O10	H11	0.978912
O10	H14	0.962834
O12	H15	0.977009
O12	H13	0.964343
O16	H17	0.960240
O18	H19	0.977114
O20	H21	0.963864

Total SCF energy

	Value	Units
Total Energy	-781.17405905	Eh
Nuclear Repulsion	651.55984336	Eh
Electronic Energy	-1432.73390241	Eh
One Electron Energy	-2395.74634327	Eh
Two Electron Energy	963.01244087	Eh
Potential Energy	-1557.76539536	Eh
Kinetic Energy	776.59133631	Eh
Virial Ratio	2.00590107

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.37485	-9.44049	-0.06564
y	-6.25958	7.22981	0.97023
z	4.22284	-4.02882	0.19402
μ [Debye]			2.52049

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17405905	Eh
Dispersion correction	-0.00786678	Eh
Final Single Point Energy	-781.1086931	Eh
Nuclear Repulsion	651.55984336	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF20_orca
B	-0.753798	0.843748	-0.236351
F	-1.275941	-0.404096	0.207629
F	-0.263334	0.660825	-1.541662
F	-1.798723	1.787692	-0.261566
O	0.307658	1.290626	0.643996
H	-0.002030	2.019088	1.181448
H	1.254277	-0.143534	1.863296
H	-3.580056	-0.485072	0.675416
H	2.567522	-0.649954	-1.307716
O	0.816719	-2.630885	0.237028
H	1.288182	-2.277049	-0.544684
O	3.189868	0.556513	-0.053535
H	2.421088	1.137811	-0.092667
H	-0.013834	-2.143674	0.231531
H	2.986849	0.023555	0.739727
O	-4.292710	0.156439	0.640796
H	-3.832050	0.927794	0.302158
O	1.931472	-0.808058	2.049417
H	1.620903	-1.576618	1.532041
O	2.005756	-1.233245	-1.855243
H	1.224613	-0.690756	-2.012461

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449621
B1	F4	1.408380
B1	F3	1.406361
B1	F2	1.423681
O5	H6	0.956775
H7	O18	0.966864
H8	O16	0.959485
H9	O20	0.977546
O10	H11	0.979056
O10	H14	0.962924
O12	H15	0.976998
O12	H13	0.964604
O16	H17	0.960142
O18	H19	0.977147
O20	H21	0.963948

Total SCF energy

	Value	Units
Total Energy	-781.17414463	Eh
Nuclear Repulsion	651.70529193	Eh
Electronic Energy	-1432.87943656	Eh
One Electron Energy	-2396.04474623	Eh
Two Electron Energy	963.16530967	Eh
Potential Energy	-1557.76509751	Eh
Kinetic Energy	776.59095288	Eh
Virial Ratio	2.00590168

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.37790	-9.44537	-0.06747
y	-6.24552	7.21806	0.97254
z	4.23566	-4.03771	0.19795
μ [Debye]			2.52852

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17414463	Eh
Dispersion correction	-0.0078697	Eh
Final Single Point Energy	-781.10869685	Eh
Nuclear Repulsion	651.70529193	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF20_orca
B	-0.753798	0.843748	-0.236351
F	-1.275941	-0.404096	0.207629
F	-0.263334	0.660825	-1.541662
F	-1.798723	1.787692	-0.261566
O	0.307658	1.290626	0.643996
H	-0.002030	2.019088	1.181448
H	1.254277	-0.143534	1.863296
H	-3.580056	-0.485072	0.675416
H	2.567522	-0.649954	-1.307716
O	0.816719	-2.630885	0.237028
H	1.288182	-2.277049	-0.544684
O	3.189868	0.556513	-0.053535
H	2.421088	1.137811	-0.092667
H	-0.013834	-2.143674	0.231531
H	2.986849	0.023555	0.739727
O	-4.292710	0.156439	0.640796
H	-3.832050	0.927794	0.302158
O	1.931472	-0.808058	2.049417
H	1.620903	-1.576618	1.532041
O	2.005756	-1.233245	-1.855243
H	1.224613	-0.690756	-2.012461

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	O5	1.449621
B1	F4	1.408380
B1	F3	1.406361
B1	F2	1.423681
O5	H6	0.956775
H7	O18	0.966864
H8	O16	0.959485
H9	O20	0.977546
O10	H11	0.979056
O10	H14	0.962924
O12	H15	0.976998
O12	H13	0.964604
O16	H17	0.960142
O18	H19	0.977147
O20	H21	0.963948

Total SCF energy

	Value	Units
Total Energy	-781.17415142	Eh
Nuclear Repulsion	651.70529193	Eh
Electronic Energy	-1432.87944335	Eh
One Electron Energy	-2396.04491944	Eh
Two Electron Energy	963.16547609	Eh
Potential Energy	-1557.76553511	Eh
Kinetic Energy	776.59138368	Eh
Virial Ratio	2.00590113

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	9.37790	-9.44533	-0.06743
y	-6.24552	7.21804	0.97252
z	4.23566	-4.03773	0.19792
μ [Debye]			2.52844

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17415142	Eh
Dispersion correction	-0.0078697	Eh
Final Single Point Energy	-781.10870365	Eh
Nuclear Repulsion	651.70529193	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