/7H2O/7H2O-BF3/gas CONF135

Title:	/7H2O/7H2O-BF3/gas CONF135_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496513
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF135_orca
O	1.082826	1.905763	-0.910274
H	1.502118	1.848059	0.029611
H	1.610772	1.308185	-1.576455
H	2.194311	0.777645	1.613750
O	-0.138301	2.076361	2.971350
H	-0.788497	1.445982	2.623647
O	-1.102772	0.731587	-0.651400
H	0.140922	1.491745	-0.831184
H	-0.566975	2.932718	2.933448
H	-1.922598	1.080124	-1.007301
O	1.993290	1.700242	1.436167
H	1.243672	1.912176	2.050009
O	-0.977770	-2.956405	-2.010419
H	-1.497360	-2.384057	-1.430142
H	-1.060932	-3.834474	-1.634232
O	2.204132	0.327437	-2.479221
H	3.156970	0.330091	-2.585072
H	1.938949	-0.587762	-2.163699
O	1.478707	-1.925748	-1.428780
H	0.668952	-2.333616	-1.803027
H	1.198085	-1.664102	-0.545088
B	-1.312739	-0.201870	0.453509
F	-2.132094	-1.260462	0.048658
F	-0.051053	-0.682048	0.841816
F	-1.920034	0.442013	1.550317

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.031915
O1	H2	1.030786
O1	H3	1.039049
H4	O11	0.960797
O5	H6	0.970067
O5	H9	0.958408
O7	H10	0.959301
O7	B22	1.461592
O11	H12	0.991789
O13	H15	0.958873
O13	H14	0.966580
O16	H17	0.958703
O16	H18	1.003726
O19	H20	0.980877
O19	H21	0.963389
B22	F25	1.409390
B22	F23	1.398522
B22	F24	1.404708

Total SCF energy

	Value	Units
Total Energy	-857.97785117	Eh
Nuclear Repulsion	804.66671093	Eh
Electronic Energy	-1662.64456209	Eh
One Electron Energy	-2793.00696814	Eh
Two Electron Energy	1130.36240605	Eh
Potential Energy	-1710.79751976	Eh
Kinetic Energy	852.81966859	Eh
Virial Ratio	2.00604839

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.77798	-12.17854	0.59944
y	3.67951	-3.17663	0.50287
z	-6.59569	6.41615	-0.17954
μ [Debye]			2.04048

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97785117	Eh
Dispersion correction	-0.00974675	Eh
Final Single Point Energy	-857.90035147	Eh
Nuclear Repulsion	804.66671093	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF135_orca
O	1.082232	1.904680	-0.911608
H	1.501890	1.849019	0.027986
H	1.611290	1.307304	-1.576918
H	2.195721	0.777370	1.613925
O	-0.138547	2.074663	2.969468
H	-0.789593	1.444783	2.621370
O	-1.104821	0.731500	-0.651157
H	0.140767	1.488800	-0.831618
H	-0.566186	2.932328	2.935210
H	-1.923934	1.081256	-1.007825
O	1.995163	1.700291	1.435062
H	1.245807	1.912433	2.049399
O	-0.978282	-2.953701	-2.011689
H	-1.499676	-2.382535	-1.431428
H	-1.058162	-3.832163	-1.634942
O	2.205245	0.326714	-2.480487
H	3.158276	0.328816	-2.587430
H	1.939934	-0.587521	-2.162669
O	1.478775	-1.923086	-1.423878
H	0.669372	-2.331282	-1.799239
H	1.196170	-1.660460	-0.540860
B	-1.313670	-0.203410	0.454239
F	-2.133290	-1.261819	0.048908
F	-0.051448	-0.683751	0.840393
F	-1.920455	0.439353	1.551791

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.032333
O1	H2	1.030557
O1	H3	1.038941
H4	O11	0.961248
O5	H6	0.970454
O5	H9	0.958978
O7	H10	0.959420
O7	B22	1.462729
O11	H12	0.991942
O13	H15	0.959174
O13	H14	0.966843
O16	H17	0.959015
O16	H18	1.003605
O19	H20	0.981149
O19	H21	0.963618
B22	F25	1.409238
B22	F23	1.398678
B22	F24	1.404652

Total SCF energy

	Value	Units
Total Energy	-857.97789109	Eh
Nuclear Repulsion	804.65667650	Eh
Electronic Energy	-1662.63456760	Eh
One Electron Energy	-2792.98880912	Eh
Two Electron Energy	1130.35424153	Eh
Potential Energy	-1710.78758288	Eh
Kinetic Energy	852.80969179	Eh
Virial Ratio	2.00606020

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.78615	-12.18598	0.60017
y	3.69563	-3.18875	0.50688
z	-6.59524	6.41967	-0.17556
μ [Debye]			2.04603

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97789109	Eh
Dispersion correction	-0.00974785	Eh
Final Single Point Energy	-857.90036365	Eh
Nuclear Repulsion	804.6566765	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF135_orca
O	1.081011	1.902198	-0.913074
H	1.503694	1.843883	0.024410
H	1.609010	1.307919	-1.581727
H	2.198808	0.778599	1.614998
O	-0.138710	2.071914	2.967419
H	-0.790464	1.443475	2.617766
O	-1.106787	0.731181	-0.650071
H	0.139697	1.485386	-0.831601
H	-0.565122	2.930351	2.938382
H	-1.924615	1.082544	-1.008046
O	1.997480	1.700982	1.433794
H	1.247079	1.912482	2.046902
O	-0.977858	-2.950446	-2.012884
H	-1.501161	-2.380157	-1.433361
H	-1.055322	-3.828780	-1.635332
O	2.207053	0.325188	-2.481898
H	3.160021	0.328202	-2.589467
H	1.943286	-0.587900	-2.159655
O	1.478903	-1.920506	-1.417258
H	0.668838	-2.324920	-1.795187
H	1.193607	-1.654891	-0.535872
B	-1.315738	-0.205260	0.455215
F	-2.135327	-1.263496	0.049273
F	-0.053132	-0.685166	0.840095
F	-1.921663	0.436801	1.553192

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.032687
O1	H2	1.030018
O1	H3	1.038772
H4	O11	0.961331
O5	H6	0.970555
O5	H9	0.958950
O7	H10	0.959398
O7	B22	1.463639
O11	H12	0.991834
O13	H15	0.959175
O13	H14	0.966914
O16	H17	0.959025
O16	H18	1.003565
O19	H20	0.981115
O19	H21	0.963736
B22	F25	1.408879
B22	F23	1.398706
B22	F24	1.404499

Total SCF energy

	Value	Units
Total Energy	-857.97793130	Eh
Nuclear Repulsion	804.70775876	Eh
Electronic Energy	-1662.68569005	Eh
One Electron Energy	-2793.08474203	Eh
Two Electron Energy	1130.39905198	Eh
Potential Energy	-1710.78613418	Eh
Kinetic Energy	852.80820288	Eh
Virial Ratio	2.00606201

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.80208	-12.20294	0.59914
y	3.71620	-3.20158	0.51462
z	-6.60195	6.42482	-0.17714
μ [Debye]			2.05740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9779313	Eh
Dispersion correction	-0.00975086	Eh
Final Single Point Energy	-857.90037226	Eh
Nuclear Repulsion	804.70775876	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF135_orca
O	1.079812	1.900249	-0.914678
H	1.501305	1.847003	0.023266
H	1.610583	1.304961	-1.579803
H	2.201365	0.778949	1.613659
O	-0.138368	2.070007	2.966127
H	-0.790599	1.442615	2.615868
O	-1.107459	0.730569	-0.649296
H	0.138639	1.482776	-0.832692
H	-0.564328	2.928387	2.940019
H	-1.924454	1.082824	-1.008096
O	1.998492	1.700790	1.432363
H	1.248272	1.911031	2.045840
O	-0.976954	-2.947493	-2.013604
H	-1.501317	-2.378185	-1.434298
H	-1.053613	-3.825834	-1.636250
O	2.207613	0.324426	-2.483528
H	3.160381	0.327526	-2.591601
H	1.944253	-0.588111	-2.159367
O	1.479166	-1.918299	-1.413467
H	0.670135	-2.323902	-1.791876
H	1.192436	-1.651894	-0.532810
B	-1.317508	-0.205877	0.455895
F	-2.137006	-1.263850	0.049606
F	-0.055077	-0.685594	0.841255
F	-1.923184	0.436504	1.553480

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.032866
O1	H2	1.029675
O1	H3	1.038497
H4	O11	0.961154
O5	H6	0.970416
O5	H9	0.958613
O7	H10	0.959324
O7	B22	1.463728
O11	H12	0.991658
O13	H15	0.959039
O13	H14	0.966780
O16	H17	0.958883
O16	H18	1.003575
O19	H20	0.980937
O19	H21	0.963713
B22	F25	1.408613
B22	F23	1.398554
B22	F24	1.404408

Total SCF energy

	Value	Units
Total Energy	-857.97794212	Eh
Nuclear Repulsion	804.79620782	Eh
Electronic Energy	-1662.77414995	Eh
One Electron Energy	-2793.25829923	Eh
Two Electron Energy	1130.48414929	Eh
Potential Energy	-1710.78995769	Eh
Kinetic Energy	852.81201557	Eh
Virial Ratio	2.00605752

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81815	-12.21771	0.60044
y	3.72096	-3.20587	0.51509
z	-6.60483	6.42898	-0.17584
μ [Debye]			2.05990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97794212	Eh
Dispersion correction	-0.00975325	Eh
Final Single Point Energy	-857.90037337	Eh
Nuclear Repulsion	804.79620782	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF135_orca
O	1.079812	1.900249	-0.914678
H	1.501305	1.847003	0.023266
H	1.610583	1.304961	-1.579803
H	2.201365	0.778949	1.613659
O	-0.138368	2.070007	2.966127
H	-0.790599	1.442615	2.615868
O	-1.107459	0.730569	-0.649296
H	0.138639	1.482776	-0.832692
H	-0.564328	2.928387	2.940019
H	-1.924454	1.082824	-1.008096
O	1.998492	1.700790	1.432363
H	1.248272	1.911031	2.045840
O	-0.976954	-2.947493	-2.013604
H	-1.501317	-2.378185	-1.434298
H	-1.053613	-3.825834	-1.636250
O	2.207613	0.324426	-2.483528
H	3.160381	0.327526	-2.591601
H	1.944253	-0.588111	-2.159367
O	1.479166	-1.918299	-1.413467
H	0.670135	-2.323902	-1.791876
H	1.192436	-1.651894	-0.532810
B	-1.317508	-0.205877	0.455895
F	-2.137006	-1.263850	0.049606
F	-0.055077	-0.685594	0.841255
F	-1.923184	0.436504	1.553480

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.032866
O1	H2	1.029675
O1	H3	1.038497
H4	O11	0.961154
O5	H6	0.970416
O5	H9	0.958613
O7	H10	0.959324
O7	B22	1.463728
O11	H12	0.991658
O13	H15	0.959039
O13	H14	0.966780
O16	H17	0.958883
O16	H18	1.003575
O19	H20	0.980937
O19	H21	0.963713
B22	F25	1.408613
B22	F23	1.398554
B22	F24	1.404408

Total SCF energy

	Value	Units
Total Energy	-857.97795445	Eh
Nuclear Repulsion	804.79620782	Eh
Electronic Energy	-1662.77416228	Eh
One Electron Energy	-2793.25887254	Eh
Two Electron Energy	1130.48471026	Eh
Potential Energy	-1710.79075058	Eh
Kinetic Energy	852.81279613	Eh
Virial Ratio	2.00605661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	12.81815	-12.21778	0.60037
y	3.72096	-3.20590	0.51507
z	-6.60483	6.42894	-0.17589
μ [Debye]			2.05976

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97795445	Eh
Dispersion correction	-0.00975325	Eh
Final Single Point Energy	-857.9003857	Eh
Nuclear Repulsion	804.79620782	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