/7H2O/7H2O-BF3/gas CONF30

Title:	/7H2O/7H2O-BF3/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496553
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 )
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 CONF30_orca
O	0.159468	1.933183	1.578898
H	0.888359	1.402284	2.092581
H	0.500108	2.091766	0.622595
H	1.828994	0.286022	3.565539
O	2.229070	-0.185433	-1.545359
H	1.517588	-0.674214	-2.033992
O	-1.823910	0.468867	1.146588
H	-0.691404	1.352144	1.474122
H	2.979964	-0.131540	-2.140072
H	-2.712708	0.815468	1.251269
O	1.972559	0.607784	2.672731
H	2.113333	-0.193416	2.088927
O	2.119914	-1.396221	1.021200
H	1.185803	-1.615309	0.912666
H	2.366416	-1.032420	0.154127
O	0.856546	2.123464	-0.855086
H	1.454955	1.381989	-1.083755
H	0.020021	1.879515	-1.269265
O	0.190996	-1.363244	-2.784227
H	-0.521724	-0.791982	-2.462729
H	-0.003741	-2.216575	-2.388260
B	-1.705677	-0.430307	-0.001144
F	-0.599386	-1.265396	0.230166
F	-2.844865	-1.163972	-0.216705
F	-1.422859	0.328473	-1.190766

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	H3	1.027472
O1	H8	1.035648
O1	H2	1.037789
H4	O11	0.959817
O5	H9	0.959390
O5	H6	0.991905
O7	H10	0.959715
O7	B22	1.462799
O11	H12	1.001282
O13	H14	0.965579
O13	H15	0.972075
O16	H17	0.979882
O16	H18	0.964795
O19	H21	0.960670
O19	H20	0.968334
B22	F25	1.439074
B22	F24	1.372035
B22	F23	1.405261

Total SCF energy

	Value	Units
Total Energy	-857.98589417	Eh
Nuclear Repulsion	823.01942234	Eh
Electronic Energy	-1681.00531651	Eh
One Electron Energy	-2829.43116548	Eh
Two Electron Energy	1148.42584897	Eh
Potential Energy	-1710.77845478	Eh
Kinetic Energy	852.79256061	Eh
Virial Ratio	2.00608980

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56526	-15.61974	0.94552
y	5.04923	-4.84547	0.20376
z	1.93701	-1.74301	0.19400
μ [Debye]			2.50745

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98589417	Eh
Dispersion correction	-0.0103246	Eh
Final Single Point Energy	-857.90402144	Eh
Nuclear Repulsion	823.01942234	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159410	1.932509	1.578039
H	0.886189	1.400704	2.093287
H	0.501241	2.088653	0.621842
H	1.828607	0.286290	3.566526
O	2.227993	-0.187040	-1.542780
H	1.515956	-0.671412	-2.035527
O	-1.822491	0.468416	1.146491
H	-0.692701	1.353301	1.473538
H	2.979676	-0.131051	-2.136504
H	-2.711168	0.814345	1.252784
O	1.971500	0.608811	2.674539
H	2.115815	-0.191136	2.089885
O	2.121980	-1.396735	1.023693
H	1.188687	-1.617843	0.913851
H	2.369495	-1.035909	0.155224
O	0.854774	2.121716	-0.856334
H	1.454096	1.381609	-1.087032
H	0.018135	1.877740	-1.270854
O	0.190385	-1.362977	-2.784936
H	-0.522133	-0.789272	-2.466362
H	-0.006685	-2.215017	-2.386535
B	-1.704971	-0.429177	-0.002435
F	-0.597317	-1.262803	0.227418
F	-2.844509	-1.162887	-0.215770
F	-1.424203	0.330374	-1.192015

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	H3	1.027396
O1	H8	1.035614
O1	H2	1.037547
H4	O11	0.959207
O5	H9	0.959516
O5	H6	0.992176
O7	H10	0.959537
O7	B22	1.462708
O11	H12	1.001280
O13	H14	0.965396
O13	H15	0.972470
O16	H17	0.979881
O16	H18	0.965047
O19	H21	0.961006
O19	H20	0.968663
B22	F25	1.439044
B22	F24	1.372002
B22	F23	1.405227

Total SCF energy

	Value	Units
Total Energy	-857.98591586	Eh
Nuclear Repulsion	823.09837517	Eh
Electronic Energy	-1681.08429104	Eh
One Electron Energy	-2829.59697549	Eh
Two Electron Energy	1148.51268445	Eh
Potential Energy	-1710.77876114	Eh
Kinetic Energy	852.79284528	Eh
Virial Ratio	2.00608949

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.56250	-15.61574	0.94676
y	5.03777	-4.83558	0.20219
z	1.94164	-1.75220	0.18944
μ [Debye]			2.50740

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98591586	Eh
Dispersion correction	-0.01032529	Eh
Final Single Point Energy	-857.90402814	Eh
Nuclear Repulsion	823.09837517	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159227	1.932217	1.576831
H	0.887096	1.402665	2.092484
H	0.499603	2.088153	0.620106
H	1.827704	0.288469	3.568299
O	2.227134	-0.187042	-1.541749
H	1.514892	-0.674367	-2.031689
O	-1.821037	0.468086	1.146178
H	-0.692008	1.351188	1.473868
H	2.978220	-0.132530	-2.136409
H	-2.709615	0.813388	1.254468
O	1.970496	0.608975	2.675909
H	2.114904	-0.191922	2.092886
O	2.126099	-1.397964	1.025489
H	1.193143	-1.620224	0.916340
H	2.371800	-1.036351	0.156620
O	0.853470	2.120253	-0.857875
H	1.452570	1.379391	-1.086588
H	0.016373	1.875343	-1.271212
O	0.189744	-1.360672	-2.787112
H	-0.523059	-0.785821	-2.470893
H	-0.008790	-2.211661	-2.386659
B	-1.704407	-0.428034	-0.003964
F	-0.594875	-1.259792	0.223186
F	-2.843998	-1.162329	-0.214816
F	-1.427066	0.332477	-1.193696

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	H3	1.027373
O1	H8	1.035759
O1	H2	1.037360
H4	O11	0.958892
O5	H9	0.959543
O5	H6	0.992379
O7	H10	0.959443
O7	B22	1.462689
O11	H12	1.001102
O13	H14	0.965256
O13	H15	0.972659
O16	H17	0.979850
O16	H18	0.965173
O19	H21	0.961229
O19	H20	0.968781
B22	F25	1.439013
B22	F24	1.371975
B22	F23	1.405162

Total SCF energy

	Value	Units
Total Energy	-857.98590695	Eh
Nuclear Repulsion	823.11073324	Eh
Electronic Energy	-1681.09664019	Eh
One Electron Energy	-2829.61967689	Eh
Two Electron Energy	1148.52303671	Eh
Potential Energy	-1710.77904268	Eh
Kinetic Energy	852.79313574	Eh
Virial Ratio	2.00608913

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.55824	-15.61445	0.94380
y	5.02162	-4.82588	0.19574
z	1.96041	-1.76365	0.19675
μ [Debye]			2.50052

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98590695	Eh
Dispersion correction	-0.01032615	Eh
Final Single Point Energy	-857.90402663	Eh
Nuclear Repulsion	823.11073324	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159458	1.932464	1.575272
H	0.887008	1.403109	2.090934
H	0.498891	2.088843	0.618205
H	1.826405	0.290168	3.570815
O	2.226070	-0.190001	-1.540202
H	1.513329	-0.674578	-2.031966
O	-1.819682	0.468226	1.145860
H	-0.692089	1.350901	1.472184
H	2.976866	-0.133761	-2.134982
H	-2.708649	0.812030	1.256583
O	1.969836	0.609146	2.677598
H	2.115809	-0.192249	2.096292
O	2.131569	-1.400100	1.028618
H	1.198860	-1.623928	0.921108
H	2.373707	-1.034897	0.160465
O	0.852716	2.117982	-0.859566
H	1.450615	1.375176	-1.085670
H	0.014925	1.872741	-1.271043
O	0.188172	-1.358041	-2.789994
H	-0.524268	-0.781916	-2.476135
H	-0.012230	-2.207308	-2.387253
B	-1.703872	-0.426899	-0.005346
F	-0.591226	-1.255571	0.217173
F	-2.842304	-1.163780	-0.213476
F	-1.432472	0.334980	-1.195512

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	H3	1.027447
O1	H8	1.036328
O1	H2	1.037041
H4	O11	0.959248
O5	H9	0.959490
O5	H6	0.992294
O7	H10	0.959543
O7	B22	1.462852
O11	H12	1.000729
O13	H14	0.965196
O13	H15	0.972468
O16	H17	0.979983
O16	H18	0.965065
O19	H21	0.961049
O19	H20	0.968503
B22	F25	1.438962
B22	F24	1.371984
B22	F23	1.405060

Total SCF energy

	Value	Units
Total Energy	-857.98585904	Eh
Nuclear Repulsion	823.06061736	Eh
Electronic Energy	-1681.04647640	Eh
One Electron Energy	-2829.51681164	Eh
Two Electron Energy	1148.47033524	Eh
Potential Energy	-1710.77934132	Eh
Kinetic Energy	852.79348228	Eh
Virial Ratio	2.00608867

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.55206	-15.61364	0.93842
y	5.01230	-4.81567	0.19663
z	1.98147	-1.77729	0.20418
μ [Debye]			2.49173

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98585904	Eh
Dispersion correction	-0.01032544	Eh
Final Single Point Energy	-857.90402171	Eh
Nuclear Repulsion	823.06061736	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159728	1.932992	1.573987
H	0.885937	1.403891	2.090803
H	0.500221	2.087786	0.616934
H	1.824595	0.291297	3.573458
O	2.224668	-0.191686	-1.537983
H	1.512202	-0.676550	-2.029550
O	-1.818366	0.468655	1.145651
H	-0.692300	1.350971	1.470283
H	2.975201	-0.135193	-2.133005
H	-2.707774	0.810930	1.258456
O	1.969399	0.610368	2.680164
H	2.118922	-0.190472	2.099614
O	2.136721	-1.401135	1.032799
H	1.205258	-1.630460	0.926493
H	2.376055	-1.037586	0.163356
O	0.849891	2.115427	-0.861581
H	1.448535	1.373082	-1.087817
H	0.012038	1.869017	-1.272069
O	0.186919	-1.354309	-2.793773
H	-0.525743	-0.777761	-2.482122
H	-0.015349	-2.202612	-2.390366
B	-1.703413	-0.425419	-0.006754
F	-0.587687	-1.250802	0.211661
F	-2.840508	-1.165332	-0.211902
F	-1.437910	0.338608	-1.196819

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	H3	1.027544
O1	H8	1.037041
O1	H2	1.036545
H4	O11	0.959556
O5	H9	0.959449
O5	H6	0.992139
O7	H10	0.959648
O7	B22	1.463086
O11	H12	1.000370
O13	H14	0.965150
O13	H15	0.972306
O16	H17	0.980119
O16	H18	0.964995
O19	H21	0.960868
O19	H20	0.968205
B22	F25	1.438918
B22	F24	1.372058
B22	F23	1.404922

Total SCF energy

	Value	Units
Total Energy	-857.98579512	Eh
Nuclear Repulsion	822.99325428	Eh
Electronic Energy	-1680.97904940	Eh
One Electron Energy	-2829.38897206	Eh
Two Electron Energy	1148.40992265	Eh
Potential Energy	-1710.77915500	Eh
Kinetic Energy	852.79335988	Eh
Virial Ratio	2.00608874

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.54979	-15.61188	0.93791
y	4.98993	-4.80428	0.18565
z	1.99621	-1.79011	0.20610
μ [Debye]			2.48605

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98579512	Eh
Dispersion correction	-0.01032255	Eh
Final Single Point Energy	-857.90401269	Eh
Nuclear Repulsion	822.99325428	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159559	1.933246	1.573686
H	0.886336	1.405321	2.090395
H	0.499612	2.087746	0.616348
H	1.823972	0.292665	3.574053
O	2.224773	-0.192711	-1.537267
H	1.511923	-0.674814	-2.030924
O	-1.817893	0.468802	1.145649
H	-0.691996	1.350151	1.470488
H	2.975583	-0.135212	-2.131901
H	-2.707179	0.811117	1.258789
O	1.969846	0.610948	2.680884
H	2.118939	-0.190660	2.101437
O	2.138803	-1.402024	1.034336
H	1.207760	-1.632932	0.929005
H	2.376996	-1.038635	0.164448
O	0.849322	2.114378	-0.862039
H	1.448008	1.372095	-1.088154
H	0.011195	1.867451	-1.271907
O	0.186685	-1.353683	-2.795571
H	-0.525795	-0.776377	-2.484643
H	-0.016838	-2.202004	-2.392592
B	-1.703793	-0.425037	-0.007186
F	-0.587511	-1.249726	0.210370
F	-2.840937	-1.165487	-0.210457
F	-1.440190	0.339376	-1.197343

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	H3	1.027620
O1	H8	1.037206
O1	H2	1.036290
H4	O11	0.959340
O5	H9	0.959485
O5	H6	0.992107
O7	H10	0.959588
O7	B22	1.463214
O11	H12	1.000281
O13	H14	0.965015
O13	H15	0.972364
O16	H17	0.980070
O16	H18	0.965102
O19	H21	0.960969
O19	H20	0.968290
B22	F25	1.438849
B22	F24	1.372109
B22	F23	1.404823

Total SCF energy

	Value	Units
Total Energy	-857.98574754	Eh
Nuclear Repulsion	822.87191089	Eh
Electronic Energy	-1680.85765843	Eh
One Electron Energy	-2829.14761151	Eh
Two Electron Energy	1148.28995308	Eh
Potential Energy	-1710.77847662	Eh
Kinetic Energy	852.79272908	Eh
Virial Ratio	2.00608943

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.55400	-15.61636	0.93764
y	4.98695	-4.80084	0.18611
z	1.99746	-1.79283	0.20464
μ [Debye]			2.48483

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98574754	Eh
Dispersion correction	-0.01031896	Eh
Final Single Point Energy	-857.9040159	Eh
Nuclear Repulsion	822.87191089	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF30_orca
O	0.159559	1.933246	1.573686
H	0.886336	1.405321	2.090395
H	0.499612	2.087746	0.616348
H	1.823972	0.292665	3.574053
O	2.224773	-0.192711	-1.537267
H	1.511923	-0.674814	-2.030924
O	-1.817893	0.468802	1.145649
H	-0.691996	1.350151	1.470488
H	2.975583	-0.135212	-2.131901
H	-2.707179	0.811117	1.258789
O	1.969846	0.610948	2.680884
H	2.118939	-0.190660	2.101437
O	2.138803	-1.402024	1.034336
H	1.207760	-1.632932	0.929005
H	2.376996	-1.038635	0.164448
O	0.849322	2.114378	-0.862039
H	1.448008	1.372095	-1.088154
H	0.011195	1.867451	-1.271907
O	0.186685	-1.353683	-2.795571
H	-0.525795	-0.776377	-2.484643
H	-0.016838	-2.202004	-2.392592
B	-1.703793	-0.425037	-0.007186
F	-0.587511	-1.249726	0.210370
F	-2.840937	-1.165487	-0.210457
F	-1.440190	0.339376	-1.197343

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	H3	1.027620
O1	H8	1.037206
O1	H2	1.036290
H4	O11	0.959340
O5	H9	0.959485
O5	H6	0.992107
O7	H10	0.959588
O7	B22	1.463214
O11	H12	1.000281
O13	H14	0.965015
O13	H15	0.972364
O16	H17	0.980070
O16	H18	0.965102
O19	H21	0.960969
O19	H20	0.968290
B22	F25	1.438849
B22	F24	1.372109
B22	F23	1.404823

Total SCF energy

	Value	Units
Total Energy	-857.98574346	Eh
Nuclear Repulsion	822.87191089	Eh
Electronic Energy	-1680.85765435	Eh
One Electron Energy	-2829.14735460	Eh
Two Electron Energy	1148.28970025	Eh
Potential Energy	-1710.77819287	Eh
Kinetic Energy	852.79244941	Eh
Virial Ratio	2.00608975

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	16.55400	-15.61632	0.93767
y	4.98695	-4.80087	0.18609
z	1.99746	-1.79283	0.20464
μ [Debye]			2.48491

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98574346	Eh
Dispersion correction	-0.01031896	Eh
Final Single Point Energy	-857.90401182	Eh
Nuclear Repulsion	822.87191089	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

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