/9H2O/7H2O-OH-H3O-BF3/gas CONF27

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF27_orca
B	0.216159	-1.456416	1.170236
F	-0.509220	-0.672636	0.274013
F	-0.426629	-1.487509	2.411968
F	0.361018	-2.748397	0.667062
O	1.546022	-0.798829	1.306333
H	2.082792	-1.266628	1.951968
H	-0.767791	2.121509	1.231906
H	2.231282	-0.639373	-0.268061
O	-1.623722	2.215646	0.777760
H	-1.302856	2.113024	-0.602388
O	-3.035660	0.035382	1.632142
H	-3.125301	-0.466333	0.817483
H	-2.185026	1.473606	1.101963
H	-2.365713	-0.455191	2.122567
O	2.480819	-0.447596	-1.202385
H	3.382838	-0.750481	-1.322767
O	1.593037	2.207273	-1.185414
H	1.608728	2.323045	-0.221281
H	1.996518	1.331833	-1.331681
O	0.381639	-1.909116	-2.447220
H	1.162280	-1.423740	-2.129650
H	0.129895	-2.453785	-1.694119
O	-1.485496	-0.075824	-2.780688
H	-1.595739	0.016985	-3.728943
H	-0.809981	-0.794172	-2.641948
O	-0.925072	2.078639	-1.591234
H	0.091625	2.146917	-1.514795
H	-1.168445	1.198181	-2.059175
O	1.087638	1.875096	1.608760
H	1.407719	2.218776	2.444468
H	1.259689	0.908313	1.610114

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	1.394053
B1	O5	1.489791
B1	F2	1.394167
B1	F3	1.398586
O5	H6	0.961146
H7	O9	0.973513
H8	O15	0.985905
O9	H13	0.985288
H10	O26	1.059113
O11	H14	0.964369
O11	H12	0.960949
O15	H16	0.959098
O17	H18	0.971186
O17	H19	0.974980
O20	H22	0.962912
O20	H21	0.972544
O23	H25	0.995788
O23	H24	0.959143
O26	H27	1.021850
O26	H28	1.026355
O29	H31	0.981974
O29	H30	0.958632

Total SCF energy

	Value	Units
Total Energy	-1010.55950479	Eh
Nuclear Repulsion	1113.26514958	Eh
Electronic Energy	-2123.82465436	Eh
One Electron Energy	-3619.79962014	Eh
Two Electron Energy	1495.97496577	Eh
Potential Energy	-2014.96717701	Eh
Kinetic Energy	1004.40767222	Eh
Virial Ratio	2.00612484

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64156	-0.72452	1.91704
y	13.93990	-13.71942	0.22048
z	-10.36451	10.20449	-0.16002
μ [Debye]			4.92168

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55950479	Eh
Dispersion correction	-0.01364789	Eh
Final Single Point Energy	-1010.4625392	Eh
Nuclear Repulsion	1113.26514958	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF27_orca
B	0.216151	-1.456420	1.170239
F	-0.509223	-0.672637	0.274011
F	-0.426628	-1.487506	2.411967
F	0.361021	-2.748396	0.667063
O	1.546024	-0.798827	1.306333
H	2.082792	-1.266630	1.951967
H	-0.767788	2.121508	1.231900
H	2.231278	-0.639377	-0.268060
O	-1.623726	2.215649	0.777770
H	-1.302853	2.113017	-0.602389
O	-3.035640	0.035396	1.632154
H	-3.125315	-0.466337	0.817485
H	-2.185028	1.473607	1.101952
H	-2.365716	-0.455199	2.122562
O	2.480822	-0.447594	-1.202386
H	3.382838	-0.750479	-1.322765
O	1.593043	2.207274	-1.185414
H	1.608725	2.323044	-0.221284
H	1.996514	1.331833	-1.331681
O	0.381641	-1.909113	-2.447219
H	1.162281	-1.423740	-2.129648
H	0.129895	-2.453787	-1.694122
O	-1.485497	-0.075826	-2.780689
H	-1.595737	0.016985	-3.728945
H	-0.809979	-0.794171	-2.641951
O	-0.925077	2.078640	-1.591233
H	0.091625	2.146920	-1.514795
H	-1.168441	1.198182	-2.059174
O	1.087634	1.875098	1.608767
H	1.407720	2.218775	2.444468
H	1.259690	0.908312	1.610110

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	1.394050
B1	O5	1.489803
B1	F2	1.394169
B1	F3	1.398578
O5	H6	0.961147
H7	O9	0.973512
H8	O15	0.985910
O9	H13	0.985282
H10	O26	1.059108
O11	H14	0.964356
O11	H12	0.960970
O15	H16	0.959095
O17	H18	0.971182
O17	H19	0.974977
O20	H22	0.962913
O20	H21	0.972542
O23	H25	0.995787
O23	H24	0.959143
O26	H27	1.021855
O26	H28	1.026353
O29	H31	0.981978
O29	H30	0.958627

Total SCF energy

	Value	Units
Total Energy	-1010.55950187	Eh
Nuclear Repulsion	1113.26499086	Eh
Electronic Energy	-2123.82449273	Eh
One Electron Energy	-3619.79922105	Eh
Two Electron Energy	1495.97472832	Eh
Potential Energy	-2014.96713952	Eh
Kinetic Energy	1004.40763764	Eh
Virial Ratio	2.00612487

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64154	-0.72457	1.91697
y	13.93985	-13.71946	0.22039
z	-10.36457	10.20448	-0.16009
μ [Debye]			4.92151

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55950187	Eh
Dispersion correction	-0.01364789	Eh
Final Single Point Energy	-1010.46253627	Eh
Nuclear Repulsion	1113.26499086	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF27_orca
B	0.216084	-1.456432	1.170216
F	-0.509376	-0.672771	0.273967
F	-0.426680	-1.487428	2.411995
F	0.360958	-2.748460	0.667179
O	1.545921	-0.798822	1.306255
H	2.082728	-1.266601	1.951880
H	-0.767763	2.121459	1.231776
H	2.231133	-0.639530	-0.268122
O	-1.623704	2.215738	0.777678
H	-1.302809	2.112882	-0.602392
O	-3.035284	0.035559	1.632598
H	-3.126155	-0.466180	0.818148
H	-2.185041	1.473678	1.101794
H	-2.365297	-0.455557	2.122488
O	2.480860	-0.447547	-1.202344
H	3.382946	-0.750316	-1.322581
O	1.593020	2.207289	-1.185446
H	1.608609	2.323024	-0.221298
H	1.996412	1.331796	-1.331689
O	0.381776	-1.909061	-2.447265
H	1.162389	-1.423726	-2.129546
H	0.129951	-2.453833	-1.694271
O	-1.485394	-0.075811	-2.780829
H	-1.595621	0.017059	-3.729078
H	-0.809860	-0.794147	-2.642129
O	-0.925066	2.078619	-1.591260
H	0.091612	2.147078	-1.514850
H	-1.168315	1.198131	-2.059221
O	1.087539	1.875080	1.608815
H	1.407742	2.218699	2.444517
H	1.259733	0.908330	1.610009

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	1.394048
B1	O5	1.489773
B1	F2	1.394159
B1	F3	1.398614
O5	H6	0.961151
H7	O9	0.973513
H8	O15	0.985896
O9	H13	0.985294
H10	O26	1.059115
O11	H14	0.964401
O11	H12	0.960900
O15	H16	0.959106
O17	H18	0.971195
O17	H19	0.974987
O20	H22	0.962908
O20	H21	0.972549
O23	H25	0.995786
O23	H24	0.959141
O26	H27	1.021841
O26	H28	1.026361
O29	H31	0.981966
O29	H30	0.958646

Total SCF energy

	Value	Units
Total Energy	-1010.55950601	Eh
Nuclear Repulsion	1113.26497738	Eh
Electronic Energy	-2123.82448339	Eh
One Electron Energy	-3619.79963968	Eh
Two Electron Energy	1495.97515629	Eh
Potential Energy	-2014.96724866	Eh
Kinetic Energy	1004.40774264	Eh
Virial Ratio	2.00612477

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64168	-0.72525	1.91643
y	13.93960	-13.71986	0.21974
z	-10.36502	10.20460	-0.16042
μ [Debye]			4.92002

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55950601	Eh
Dispersion correction	-0.01364783	Eh
Final Single Point Energy	-1010.46253812	Eh
Nuclear Repulsion	1113.26497738	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/7H2O-OH-H3O-BF3/gas CONF27_orca
B	0.216084	-1.456432	1.170216
F	-0.509376	-0.672771	0.273967
F	-0.426680	-1.487428	2.411995
F	0.360958	-2.748460	0.667179
O	1.545921	-0.798822	1.306255
H	2.082728	-1.266601	1.951880
H	-0.767763	2.121459	1.231776
H	2.231133	-0.639530	-0.268122
O	-1.623704	2.215738	0.777678
H	-1.302809	2.112882	-0.602392
O	-3.035284	0.035559	1.632598
H	-3.126155	-0.466180	0.818148
H	-2.185041	1.473678	1.101794
H	-2.365297	-0.455557	2.122488
O	2.480860	-0.447547	-1.202344
H	3.382946	-0.750316	-1.322581
O	1.593020	2.207289	-1.185446
H	1.608609	2.323024	-0.221298
H	1.996412	1.331796	-1.331689
O	0.381776	-1.909061	-2.447265
H	1.162389	-1.423726	-2.129546
H	0.129951	-2.453833	-1.694271
O	-1.485394	-0.075811	-2.780829
H	-1.595621	0.017059	-3.729078
H	-0.809860	-0.794147	-2.642129
O	-0.925066	2.078619	-1.591260
H	0.091612	2.147078	-1.514850
H	-1.168315	1.198131	-2.059221
O	1.087539	1.875080	1.608815
H	1.407742	2.218699	2.444517
H	1.259733	0.908330	1.610009

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	1.394048
B1	O5	1.489773
B1	F2	1.394159
B1	F3	1.398614
O5	H6	0.961151
H7	O9	0.973513
H8	O15	0.985896
O9	H13	0.985294
H10	O26	1.059115
O11	H14	0.964401
O11	H12	0.960900
O15	H16	0.959106
O17	H18	0.971195
O17	H19	0.974987
O20	H22	0.962908
O20	H21	0.972549
O23	H25	0.995786
O23	H24	0.959141
O26	H27	1.021841
O26	H28	1.026361
O29	H31	0.981966
O29	H30	0.958646

Total SCF energy

	Value	Units
Total Energy	-1010.55950468	Eh
Nuclear Repulsion	1113.26497738	Eh
Electronic Energy	-2123.82448206	Eh
One Electron Energy	-3619.79955720	Eh
Two Electron Energy	1495.97507514	Eh
Potential Energy	-2014.96721925	Eh
Kinetic Energy	1004.40771457	Eh
Virial Ratio	2.00612479

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	2.64168	-0.72523	1.91645
y	13.93960	-13.71982	0.21978
z	-10.36502	10.20461	-0.16041
μ [Debye]			4.92008

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55950468	Eh
Dispersion correction	-0.01364783	Eh
Final Single Point Energy	-1010.46253679	Eh
Nuclear Repulsion	1113.26497738	Eh

Report data

This HTML file

Title:	/9H2O/7H2O-OH-H3O-BF3/gas CONF27_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/497706
Program:	Orca 5.0.4 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H18BF3O9
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