/6H2O/6Agua-BF3/gas CONF55

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF55_orca
B	0.788453	0.445388	0.346918
F	-0.515755	0.988986	0.438934
F	1.681098	1.463379	0.093929
F	1.095417	-0.267233	1.484353
O	0.834810	-0.523239	-0.817172
H	0.400098	-1.452933	-0.679407
H	0.582866	-0.145101	-1.726897
H	-0.461114	2.938627	-1.300059
H	-2.423601	0.139761	2.927306
H	-0.109336	-2.165340	2.389694
O	0.166881	0.522060	-3.050883
H	0.147645	1.481847	-2.831261
O	-0.256724	-2.747246	-0.478252
H	-0.574110	-2.762740	0.470846
H	-0.717593	0.291795	-3.343682
H	0.337310	-3.494226	-0.580493
O	-2.454961	-0.315537	2.083945
H	-1.904852	0.211967	1.489705
O	0.179772	3.017010	-2.012747
H	1.025347	2.976774	-1.553619
O	-0.909755	-2.567922	2.040568
H	-1.578734	-1.852676	2.102912

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	F3	1.377361
B1	F4	1.376886
B1	O5	1.515088
B1	F2	1.415953
O5	H6	1.035512
O5	H7	1.016889
H8	O19	0.961667
H9	O17	0.958925
H10	O21	0.961578
O11	H12	0.984782
O11	H15	0.959712
O13	H14	1.000880
O13	H16	0.959848
O17	H18	0.966438
O19	H20	0.963024
O21	H22	0.981324

Total SCF energy

	Value	Units
Total Energy	-781.68792952	Eh
Nuclear Repulsion	675.79462631	Eh
Electronic Energy	-1457.48255583	Eh
One Electron Energy	-2430.28313014	Eh
Two Electron Energy	972.80057432	Eh
Potential Energy	-1558.69613044	Eh
Kinetic Energy	777.00820092	Eh
Virial Ratio	2.00602275

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.99279	7.36863	-0.62416
y	-6.02325	5.91278	-0.11047
z	-4.79922	4.61585	-0.18337
μ [Debye]			1.67721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68792952	Eh
Dispersion correction	-0.00816563	Eh
Final Single Point Energy	-781.62065155	Eh
Nuclear Repulsion	675.79462631	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF55_orca
B	0.789092	0.445187	0.346592
F	-0.515163	0.988624	0.439262
F	1.681476	1.463277	0.093411
F	1.096536	-0.267476	1.483835
O	0.835196	-0.523427	-0.817551
H	0.400312	-1.453036	-0.679705
H	0.582898	-0.145213	-1.727117
H	-0.462841	2.938587	-1.301317
H	-2.424353	0.140176	2.926784
H	-0.108894	-2.164951	2.388657
O	0.167190	0.522218	-3.051175
H	0.147514	1.481751	-2.830660
O	-0.256873	-2.747275	-0.478761
H	-0.574777	-2.761488	0.470174
H	-0.717243	0.291665	-3.343726
H	0.337142	-3.494401	-0.579476
O	-2.454801	-0.315570	2.083657
H	-1.905017	0.212130	1.489323
O	0.180106	3.017419	-2.012326
H	1.024539	2.975741	-1.551044
O	-0.909726	-2.567510	2.040250
H	-1.579151	-1.853025	2.105554

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	F3	1.377301
B1	F4	1.376856
B1	O5	1.515113
B1	F2	1.415978
O5	H6	1.035518
O5	H7	1.016863
H8	O19	0.961836
H9	O17	0.958903
H10	O21	0.961651
O11	H12	0.984742
O11	H15	0.959668
O13	H14	1.000871
O13	H16	0.959789
O17	H18	0.966417
O19	H20	0.963112
O21	H22	0.981266

Total SCF energy

	Value	Units
Total Energy	-781.68794229	Eh
Nuclear Repulsion	675.79131138	Eh
Electronic Energy	-1457.47925366	Eh
One Electron Energy	-2430.27493082	Eh
Two Electron Energy	972.79567715	Eh
Potential Energy	-1558.69608314	Eh
Kinetic Energy	777.00814085	Eh
Virial Ratio	2.00602285

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00141	7.37261	-0.62880
y	-6.02210	5.91057	-0.11154
z	-4.79447	4.61508	-0.17939
μ [Debye]			1.68605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68794229	Eh
Dispersion correction	-0.00816556	Eh
Final Single Point Energy	-781.62065684	Eh
Nuclear Repulsion	675.79131138	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF55_orca
B	0.789316	0.445043	0.346595
F	-0.514933	0.988523	0.439114
F	1.681775	1.463072	0.093412
F	1.096632	-0.267597	1.483875
O	0.835453	-0.523589	-0.817528
H	0.400350	-1.453102	-0.679750
H	0.583347	-0.145335	-1.727125
H	-0.462906	2.938470	-1.299993
H	-2.423965	0.140338	2.926952
H	-0.109425	-2.164179	2.389089
O	0.167197	0.522041	-3.051090
H	0.147995	1.481667	-2.830954
O	-0.256983	-2.747246	-0.478450
H	-0.573809	-2.762238	0.470809
H	-0.717318	0.291747	-3.343596
H	0.336721	-3.494454	-0.580379
O	-2.455181	-0.315123	2.083707
H	-1.904975	0.212095	1.489326
O	0.179030	3.016897	-2.011929
H	1.024131	2.976364	-1.551716
O	-0.909936	-2.567342	2.040644
H	-1.579354	-1.852652	2.103629

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	F3	1.377305
B1	F4	1.376846
B1	O5	1.515110
B1	F2	1.415979
O5	H6	1.035515
O5	H7	1.016858
H8	O19	0.961814
H9	O17	0.958896
H10	O21	0.961651
O11	H12	0.984739
O11	H15	0.959668
O13	H14	1.000848
O13	H16	0.959788
O17	H18	0.966423
O19	H20	0.963138
O21	H22	0.981259

Total SCF energy

	Value	Units
Total Energy	-781.68794055	Eh
Nuclear Repulsion	675.79205579	Eh
Electronic Energy	-1457.47999634	Eh
One Electron Energy	-2430.27670372	Eh
Two Electron Energy	972.79670738	Eh
Potential Energy	-1558.69611049	Eh
Kinetic Energy	777.00816994	Eh
Virial Ratio	2.00602281

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00115	7.37518	-0.62597
y	-6.02032	5.90993	-0.11038
z	-4.79619	4.61383	-0.18236
μ [Debye]			1.68082

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68794055	Eh
Dispersion correction	-0.00816554	Eh
Final Single Point Energy	-781.62065854	Eh
Nuclear Repulsion	675.79205579	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF55_orca
B	0.789316	0.445043	0.346595
F	-0.514933	0.988523	0.439114
F	1.681775	1.463072	0.093412
F	1.096632	-0.267597	1.483875
O	0.835453	-0.523589	-0.817528
H	0.400350	-1.453102	-0.679750
H	0.583347	-0.145335	-1.727125
H	-0.462906	2.938470	-1.299993
H	-2.423965	0.140338	2.926952
H	-0.109425	-2.164179	2.389089
O	0.167197	0.522041	-3.051090
H	0.147995	1.481667	-2.830954
O	-0.256983	-2.747246	-0.478450
H	-0.573809	-2.762238	0.470809
H	-0.717318	0.291747	-3.343596
H	0.336721	-3.494454	-0.580379
O	-2.455181	-0.315123	2.083707
H	-1.904975	0.212095	1.489326
O	0.179030	3.016897	-2.011929
H	1.024131	2.976364	-1.551716
O	-0.909936	-2.567342	2.040644
H	-1.579354	-1.852652	2.103629

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	F3	1.377305
B1	F4	1.376846
B1	O5	1.515110
B1	F2	1.415979
O5	H6	1.035515
O5	H7	1.016858
H8	O19	0.961814
H9	O17	0.958896
H10	O21	0.961651
O11	H12	0.984739
O11	H15	0.959668
O13	H14	1.000848
O13	H16	0.959788
O17	H18	0.966423
O19	H20	0.963138
O21	H22	0.981259

Total SCF energy

	Value	Units
Total Energy	-781.68794013	Eh
Nuclear Repulsion	675.79205579	Eh
Electronic Energy	-1457.47999592	Eh
One Electron Energy	-2430.27666519	Eh
Two Electron Energy	972.79666927	Eh
Potential Energy	-1558.69608832	Eh
Kinetic Energy	777.00814819	Eh
Virial Ratio	2.00602284

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-8.00115	7.37504	-0.62611
y	-6.02032	5.90994	-0.11038
z	-4.79619	4.61387	-0.18232
μ [Debye]			1.68113

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68794013	Eh
Dispersion correction	-0.00816554	Eh
Final Single Point Energy	-781.62065812	Eh
Nuclear Repulsion	675.79205579	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498662
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )

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