/8H2O/8h2O-BF3/gas CONF55

Title:	/8H2O/8h2O-BF3/gas CONF55_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495799
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H16BF3O8
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]

28
/8H2O/8h2O-BF3/gas CONF55_orca
B	-0.774453	-0.463347	-0.936600
F	-1.895265	-0.102739	-1.675456
F	-0.295433	-1.699170	-1.289785
F	0.246192	0.514755	-1.161068
O	-1.129381	-0.474256	0.511935
H	-0.372808	-0.848685	1.192462
H	-1.532079	0.388848	0.868949
H	1.054139	3.398133	0.000048
H	-4.236652	2.131516	-1.047985
O	-2.023145	1.800549	1.290661
H	-1.241070	2.365308	1.295065
O	0.623970	-1.269375	2.009415
H	1.296218	-0.565888	2.057401
H	-2.567468	2.107663	0.532781
H	1.077735	-2.038035	1.562927
O	0.782860	2.599107	0.456363
H	0.550259	1.953773	-0.235226
O	-3.296837	2.323778	-1.048176
H	-2.883541	1.578930	-1.504682
O	1.881178	-3.078118	0.559577
H	1.229043	-3.363344	-0.085069
H	2.447713	-2.443783	0.072756
O	3.125367	-0.935416	-0.658420
H	2.431652	-0.648266	-1.258057
H	3.094405	-0.301790	0.071957
O	2.499833	0.818015	1.629613
H	3.093332	1.157377	2.301581
H	1.969647	1.571818	1.302193

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	O5	1.491424
B1	F3	1.371663
B1	F2	1.390024
B1	F4	1.431358
O5	H6	1.084305
O5	H7	1.017140
H8	O16	0.959301
H9	O18	0.959279
O10	H14	0.982338
O10	H11	0.964683
O12	H13	0.974225
O12	H15	0.998044
O16	H17	0.974092
O18	H19	0.966442
O20	H22	0.979968
O20	H21	0.960314
O23	H24	0.960864
O23	H25	0.967415
O26	H28	0.978018
O26	H27	0.958618

Total SCF energy

	Value	Units
Total Energy	-934.26601191	Eh
Nuclear Repulsion	950.87487058	Eh
Electronic Energy	-1885.14088249	Eh
One Electron Energy	-3189.52859416	Eh
Two Electron Energy	1304.38771168	Eh
Potential Energy	-1862.88135363	Eh
Kinetic Energy	928.61534173	Eh
Virial Ratio	2.00608505

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.52370	-7.21671	0.30699
y	7.30923	-4.95169	2.35753
z	11.57907	-11.28101	0.29806
μ [Debye]			6.09027

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26601191	Eh
Dispersion correction	-0.011858	Eh
Final Single Point Energy	-934.17842257	Eh
Nuclear Repulsion	950.87487058	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF55_orca
B	-0.774018	-0.462871	-0.937407
F	-1.894976	-0.102130	-1.675914
F	-0.295517	-1.699043	-1.289754
F	0.247065	0.514779	-1.162766
O	-1.128690	-0.472796	0.511023
H	-0.372956	-0.848860	1.191516
H	-1.531823	0.390185	0.868319
H	1.054983	3.398121	-0.002317
H	-4.237697	2.129583	-1.046082
O	-2.022389	1.801515	1.291201
H	-1.240473	2.366483	1.295190
O	0.623323	-1.269975	2.009539
H	1.295147	-0.565995	2.058608
H	-2.567276	2.108889	0.533930
H	1.078866	-2.038966	1.564535
O	0.783989	2.598966	0.454388
H	0.549245	1.954053	-0.236976
O	-3.298233	2.323329	-1.047052
H	-2.884369	1.579617	-1.504755
O	1.882036	-3.078157	0.559277
H	1.229752	-3.364672	-0.085964
H	2.448149	-2.443547	0.072587
O	3.126000	-0.935410	-0.657902
H	2.431762	-0.648950	-1.257710
H	3.094815	-0.301843	0.072453
O	2.500287	0.817743	1.629022
H	3.091948	1.156793	2.302888
H	1.966454	1.570523	1.305283

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	O5	1.491255
B1	F3	1.371580
B1	F2	1.389990
B1	F4	1.431502
O5	H6	1.084264
O5	H7	1.017307
H8	O16	0.959513
H9	O18	0.959235
O10	H14	0.982263
O10	H11	0.964675
O12	H13	0.974342
O12	H15	0.998446
O16	H17	0.974167
O18	H19	0.966376
O20	H22	0.979837
O20	H21	0.961198
O23	H24	0.961143
O23	H25	0.967367
O26	H28	0.977989
O26	H27	0.958704

Total SCF energy

	Value	Units
Total Energy	-934.26598946	Eh
Nuclear Repulsion	950.80534268	Eh
Electronic Energy	-1885.07133214	Eh
One Electron Energy	-3189.39528066	Eh
Two Electron Energy	1304.32394852	Eh
Potential Energy	-1862.87774550	Eh
Kinetic Energy	928.61175604	Eh
Virial Ratio	2.00608891

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51533	-7.21528	0.30005
y	7.30438	-4.94918	2.35521
z	11.58950	-11.28598	0.30351
μ [Debye]			6.08396

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26598946	Eh
Dispersion correction	-0.01185587	Eh
Final Single Point Energy	-934.17841632	Eh
Nuclear Repulsion	950.80534268	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF55_orca
B	-0.773636	-0.462376	-0.938146
F	-1.894665	-0.101488	-1.676433
F	-0.295680	-1.698926	-1.289607
F	0.247923	0.514662	-1.164663
O	-1.127816	-0.470985	0.510291
H	-0.373249	-0.848758	1.190893
H	-1.531037	0.391964	0.867844
H	1.055549	3.397640	-0.002747
H	-4.239155	2.127459	-1.043606
O	-2.021083	1.802924	1.291571
H	-1.239229	2.368007	1.294147
O	0.622179	-1.271574	2.009663
H	1.294249	-0.567881	2.059432
H	-2.567106	2.109929	0.535035
H	1.077872	-2.040583	1.564447
O	0.782333	2.598690	0.453239
H	0.550807	1.953538	-0.239034
O	-3.300099	2.323111	-1.045808
H	-2.885484	1.580283	-1.504176
O	1.883327	-3.078500	0.559342
H	1.231276	-3.365821	-0.086340
H	2.448868	-2.443114	0.073066
O	3.126333	-0.935260	-0.656845
H	2.432332	-0.649105	-1.257255
H	3.094853	-0.301425	0.073268
O	2.497954	0.817204	1.631064
H	3.089903	1.157313	2.304182
H	1.967883	1.570433	1.302334

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	O5	1.491136
B1	F3	1.371504
B1	F2	1.389969
B1	F4	1.431606
O5	H6	1.084114
O5	H7	1.017405
H8	O16	0.959631
H9	O18	0.959224
O10	H14	0.982212
O10	H11	0.964687
O12	H13	0.974340
O12	H15	0.998623
O16	H17	0.974201
O18	H19	0.966333
O20	H22	0.979804
O20	H21	0.961576
O23	H24	0.961257
O23	H25	0.967369
O26	H28	0.977953
O26	H27	0.958731

Total SCF energy

	Value	Units
Total Energy	-934.26598838	Eh
Nuclear Repulsion	950.76815857	Eh
Electronic Energy	-1885.03414695	Eh
One Electron Energy	-3189.32423172	Eh
Two Electron Energy	1304.29008477	Eh
Potential Energy	-1862.87620542	Eh
Kinetic Energy	928.61021703	Eh
Virial Ratio	2.00609058

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51718	-7.21147	0.30571
y	7.30075	-4.94642	2.35433
z	11.59234	-11.29212	0.30022
μ [Debye]			6.08254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26598838	Eh
Dispersion correction	-0.01185461	Eh
Final Single Point Energy	-934.17842061	Eh
Nuclear Repulsion	950.76815857	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF55_orca
B	-0.773052	-0.461661	-0.938573
F	-1.893956	-0.100703	-1.677008
F	-0.295507	-1.698544	-1.289305
F	0.248993	0.514723	-1.166154
O	-1.126727	-0.469092	0.509960
H	-0.373392	-0.848275	1.190729
H	-1.529373	0.393998	0.867816
H	1.056691	3.397226	-0.005159
H	-4.241090	2.125302	-1.040895
O	-2.020231	1.804174	1.291642
H	-1.238142	2.369008	1.292826
O	0.621314	-1.273405	2.009524
H	1.293634	-0.570093	2.059416
H	-2.567053	2.110664	0.535516
H	1.076108	-2.041730	1.562756
O	0.782882	2.598913	0.451283
H	0.551075	1.953408	-0.240587
O	-3.302470	2.323184	-1.044757
H	-2.886894	1.580767	-1.502931
O	1.884395	-3.079159	0.559625
H	1.233397	-3.366437	-0.086327
H	2.449801	-2.442930	0.074043
O	3.126526	-0.935214	-0.656291
H	2.432774	-0.648630	-1.256501
H	3.094857	-0.301959	0.074341
O	2.496663	0.816810	1.631895
H	3.087780	1.157330	2.305471
H	1.966395	1.569686	1.302803

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	O5	1.491103
B1	F3	1.371474
B1	F2	1.389965
B1	F4	1.431676
O5	H6	1.083854
O5	H7	1.017403
H8	O16	0.959486
H9	O18	0.959260
O10	H14	0.982180
O10	H11	0.964729
O12	H13	0.974244
O12	H15	0.998380
O16	H17	0.974215
O18	H19	0.966338
O20	H22	0.979929
O20	H21	0.961031
O23	H24	0.961080
O23	H25	0.967387
O26	H28	0.977910
O26	H27	0.958685

Total SCF energy

	Value	Units
Total Energy	-934.26597258	Eh
Nuclear Repulsion	950.72991242	Eh
Electronic Energy	-1884.99588500	Eh
One Electron Energy	-3189.24087814	Eh
Two Electron Energy	1304.24499314	Eh
Potential Energy	-1862.87785560	Eh
Kinetic Energy	928.61188302	Eh
Virial Ratio	2.00608875

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51167	-7.20730	0.30437
y	7.29461	-4.94226	2.35235
z	11.59768	-11.29643	0.30126
μ [Debye]			6.07748

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26597258	Eh
Dispersion correction	-0.01185434	Eh
Final Single Point Energy	-934.17842489	Eh
Nuclear Repulsion	950.72991242	Eh

JOB |

Atomic coordinates [Å]

28
/8H2O/8h2O-BF3/gas CONF55_orca
B	-0.773052	-0.461661	-0.938573
F	-1.893956	-0.100703	-1.677008
F	-0.295507	-1.698544	-1.289305
F	0.248993	0.514723	-1.166154
O	-1.126727	-0.469092	0.509960
H	-0.373392	-0.848275	1.190729
H	-1.529373	0.393998	0.867816
H	1.056691	3.397226	-0.005159
H	-4.241090	2.125302	-1.040895
O	-2.020231	1.804174	1.291642
H	-1.238142	2.369008	1.292826
O	0.621314	-1.273405	2.009524
H	1.293634	-0.570093	2.059416
H	-2.567053	2.110664	0.535516
H	1.076108	-2.041730	1.562756
O	0.782882	2.598913	0.451283
H	0.551075	1.953408	-0.240587
O	-3.302470	2.323184	-1.044757
H	-2.886894	1.580767	-1.502931
O	1.884395	-3.079159	0.559625
H	1.233397	-3.366437	-0.086327
H	2.449801	-2.442930	0.074043
O	3.126526	-0.935214	-0.656291
H	2.432774	-0.648630	-1.256501
H	3.094857	-0.301959	0.074341
O	2.496663	0.816810	1.631895
H	3.087780	1.157330	2.305471
H	1.966395	1.569686	1.302803

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	O5	1.491103
B1	F3	1.371474
B1	F2	1.389965
B1	F4	1.431676
O5	H6	1.083854
O5	H7	1.017403
H8	O16	0.959486
H9	O18	0.959260
O10	H14	0.982180
O10	H11	0.964729
O12	H13	0.974244
O12	H15	0.998380
O16	H17	0.974215
O18	H19	0.966338
O20	H22	0.979929
O20	H21	0.961031
O23	H24	0.961080
O23	H25	0.967387
O26	H28	0.977910
O26	H27	0.958685

Total SCF energy

	Value	Units
Total Energy	-934.26597659	Eh
Nuclear Repulsion	950.72991242	Eh
Electronic Energy	-1884.99588901	Eh
One Electron Energy	-3189.24124485	Eh
Two Electron Energy	1304.24535584	Eh
Potential Energy	-1862.87811898	Eh
Kinetic Energy	928.61214239	Eh
Virial Ratio	2.00608848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	7.51167	-7.20729	0.30438
y	7.29461	-4.94222	2.35239
z	11.59768	-11.29645	0.30123
μ [Debye]			6.07757

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-934.26597659	Eh
Dispersion correction	-0.01185434	Eh
Final Single Point Energy	-934.1784289	Eh
Nuclear Repulsion	950.72991242	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