/9H2O/9Agua-BF3/gas CONF20

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF20_orca
B	0.125361	-1.642407	-0.835688
F	0.277310	-1.320514	0.537702
F	0.832187	-2.770079	-1.137925
F	-1.244616	-1.783128	-1.102822
O	0.632216	-0.520034	-1.684933
H	1.650964	-0.493145	-1.774845
H	0.296580	0.460419	-1.481039
H	-1.340035	2.253215	3.406248
H	3.744404	2.379210	-0.302831
H	0.517248	1.617386	1.969222
O	0.058256	1.801578	-1.082773
H	0.540229	1.849190	-0.237172
O	-2.065657	-0.637318	2.476403
H	-1.337867	-1.203371	2.199939
H	-0.879132	2.026920	-0.849876
H	-2.667466	-0.631145	1.711146
O	3.709308	1.514269	0.110970
H	2.957201	1.547546	0.726709
O	-1.156683	1.839110	2.560811
H	-1.512451	0.913176	2.612140
O	1.255978	1.298600	1.410308
H	1.080232	0.357968	1.280923
O	3.160661	-0.356756	-1.742187
H	3.435318	0.304665	-1.063095
H	3.572863	-1.191413	-1.508405
O	-3.316190	-0.413446	-0.018009
H	-4.157166	-0.769088	-0.313104
H	-2.626000	-0.898039	-0.504676
O	-2.365361	2.294171	-0.093124
H	-2.859480	1.462594	-0.143767
H	-2.113231	2.376291	0.837580

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	1.364769
B1	F2	1.418768
B1	O5	1.495941
B1	F4	1.402854
O5	H6	1.023061
O5	H7	1.056178
H8	O19	0.959096
H9	O17	0.959472
H10	O21	0.979659
O11	H15	0.991825
O11	H12	0.974477
O13	H14	0.962563
O13	H16	0.973566
O17	H18	0.972577
O19	H20	0.993257
O21	H22	0.965617
O23	H25	0.959800
O23	H24	0.986955
O26	H28	0.973672
O26	H27	0.959585
O29	H31	0.967741
O29	H30	0.968627

Total SCF energy

	Value	Units
Total Energy	-1010.55889293	Eh
Nuclear Repulsion	1088.35992244	Eh
Electronic Energy	-2098.91881536	Eh
One Electron Energy	-3569.07458012	Eh
Two Electron Energy	1470.15576476	Eh
Potential Energy	-2014.98488848	Eh
Kinetic Energy	1004.42599555	Eh
Virial Ratio	2.00610587

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.31020	0.76139	-0.54881
y	18.83823	-17.99483	0.84341
z	8.61884	-7.28131	1.33753
μ [Debye]			4.25439

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55889293	Eh
Dispersion correction	-0.0134074	Eh
Final Single Point Energy	-1010.46011682	Eh
Nuclear Repulsion	1088.35992244	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF20_orca
B	0.124846	-1.642159	-0.837814
F	0.275901	-1.319120	0.535805
F	0.830864	-2.770009	-1.139814
F	-1.245483	-1.782281	-1.105510
O	0.632474	-0.519943	-1.687282
H	1.651215	-0.492831	-1.775684
H	0.296896	0.460010	-1.483379
H	-1.338815	2.253268	3.408280
H	3.751211	2.376635	-0.299391
H	0.518427	1.620092	1.967342
O	0.057742	1.801541	-1.083818
H	0.539235	1.849420	-0.238055
O	-2.067663	-0.637087	2.479533
H	-1.340631	-1.201619	2.199361
H	-0.879917	2.025645	-0.851304
H	-2.670576	-0.629044	1.715379
O	3.711556	1.511633	0.113026
H	2.958495	1.548222	0.727226
O	-1.155183	1.838380	2.563377
H	-1.514970	0.913893	2.613827
O	1.257790	1.300340	1.409963
H	1.080434	0.360177	1.279822
O	3.160930	-0.355860	-1.741492
H	3.436830	0.306595	-1.063753
H	3.574893	-1.189829	-1.507862
O	-3.316853	-0.415965	-0.016200
H	-4.157872	-0.771012	-0.310840
H	-2.626225	-0.898604	-0.504125
O	-2.367255	2.292362	-0.094117
H	-2.859027	1.459335	-0.144989
H	-2.114320	2.374226	0.836314

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	1.364445
B1	F2	1.419155
B1	O5	1.496212
B1	F4	1.403245
O5	H6	1.022929
O5	H7	1.055697
H8	O19	0.959017
H9	O17	0.959108
H10	O21	0.979577
O11	H15	0.991711
O11	H12	0.974394
O13	H14	0.962169
O13	H16	0.973396
O17	H18	0.972461
O19	H20	0.993312
O21	H22	0.965556
O23	H25	0.959923
O23	H24	0.987065
O26	H28	0.973642
O26	H27	0.959262
O29	H31	0.967667
O29	H30	0.968691

Total SCF energy

	Value	Units
Total Energy	-1010.55881829	Eh
Nuclear Repulsion	1088.10589748	Eh
Electronic Energy	-2098.66471578	Eh
One Electron Energy	-3568.56188593	Eh
Two Electron Energy	1469.89717015	Eh
Potential Energy	-2014.98569979	Eh
Kinetic Energy	1004.42688150	Eh
Virial Ratio	2.00610491

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30037	0.75620	-0.54417
y	18.83952	-17.99150	0.84802
z	8.63260	-7.30054	1.33207
μ [Debye]			4.24539

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55881829	Eh
Dispersion correction	-0.01340031	Eh
Final Single Point Energy	-1010.46011932	Eh
Nuclear Repulsion	1088.10589748	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF20_orca
B	0.124846	-1.642159	-0.837814
F	0.275901	-1.319120	0.535805
F	0.830864	-2.770009	-1.139814
F	-1.245483	-1.782281	-1.105510
O	0.632474	-0.519943	-1.687282
H	1.651215	-0.492831	-1.775684
H	0.296896	0.460010	-1.483379
H	-1.338815	2.253268	3.408280
H	3.751211	2.376635	-0.299391
H	0.518427	1.620092	1.967342
O	0.057742	1.801541	-1.083818
H	0.539235	1.849420	-0.238055
O	-2.067663	-0.637087	2.479533
H	-1.340631	-1.201619	2.199361
H	-0.879917	2.025645	-0.851304
H	-2.670576	-0.629044	1.715379
O	3.711556	1.511633	0.113026
H	2.958495	1.548222	0.727226
O	-1.155183	1.838380	2.563377
H	-1.514970	0.913893	2.613827
O	1.257790	1.300340	1.409963
H	1.080434	0.360177	1.279822
O	3.160930	-0.355860	-1.741492
H	3.436830	0.306595	-1.063753
H	3.574893	-1.189829	-1.507862
O	-3.316853	-0.415965	-0.016200
H	-4.157872	-0.771012	-0.310840
H	-2.626225	-0.898604	-0.504125
O	-2.367255	2.292362	-0.094117
H	-2.859027	1.459335	-0.144989
H	-2.114320	2.374226	0.836314

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	1.364445
B1	F2	1.419155
B1	O5	1.496212
B1	F4	1.403245
O5	H6	1.022929
O5	H7	1.055697
H8	O19	0.959017
H9	O17	0.959108
H10	O21	0.979577
O11	H15	0.991711
O11	H12	0.974394
O13	H14	0.962169
O13	H16	0.973396
O17	H18	0.972461
O19	H20	0.993312
O21	H22	0.965556
O23	H25	0.959923
O23	H24	0.987065
O26	H28	0.973642
O26	H27	0.959262
O29	H31	0.967667
O29	H30	0.968691

Total SCF energy

	Value	Units
Total Energy	-1010.55882186	Eh
Nuclear Repulsion	1088.10589748	Eh
Electronic Energy	-2098.66471934	Eh
One Electron Energy	-3568.56213123	Eh
Two Electron Energy	1469.89741188	Eh
Potential Energy	-2014.98590352	Eh
Kinetic Energy	1004.42708166	Eh
Virial Ratio	2.00610471

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-1.30037	0.75623	-0.54414
y	18.83952	-17.99158	0.84793
z	8.63260	-7.30046	1.33215
μ [Debye]			4.24541

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55882186	Eh
Dispersion correction	-0.01340031	Eh
Final Single Point Energy	-1010.46012289	Eh
Nuclear Repulsion	1088.10589748	Eh

Report data

This HTML file

Title:	/9H2O/9Agua-BF3/gas CONF20_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498053
Program:	Orca 5.0.3 - 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 )

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