/7H2O/7H2O-BF3/gas CONF4

Title:	/7H2O/7H2O-BF3/gas CONF4_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496567
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 )

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630688	1.550466	1.786429
H	1.324805	0.811099	1.917228
H	0.907222	2.035999	0.871606
H	2.588274	-0.298721	0.852807
O	2.571076	0.069530	-0.976066
H	1.978199	-0.567408	-1.457787
O	-1.515077	0.389929	0.989762
H	-0.250716	1.087724	1.580864
H	3.400792	0.085783	-1.457500
H	-2.284127	0.391613	1.565243
O	2.325652	-0.364397	1.791553
H	1.740919	-1.130131	1.815221
O	-1.303692	2.290233	-1.350174
H	-1.639208	1.764307	-0.610691
H	-1.436349	1.722258	-2.112582
O	1.223759	2.461818	-0.421240
H	1.732877	1.719259	-0.800323
H	0.362015	2.497727	-0.900881
O	0.939264	-1.575701	-2.248692
H	1.018490	-2.470884	-1.910089
H	0.057144	-1.292993	-1.952380
B	-1.344025	-0.940366	0.356130
F	-0.073460	-1.448412	0.669478
F	-2.326441	-1.806086	0.768645
F	-1.390287	-0.763538	-1.055757

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	H2	1.022531
O1	H3	1.071968
O1	H8	1.016494
H4	O11	0.976999
O5	H9	0.959412
O5	H6	0.994610
O7	H10	0.960531
O7	B22	1.483386
O11	H12	0.963754
O13	H15	0.959927
O13	H14	0.967473
O16	H17	0.976882
O16	H18	0.986888
O19	H20	0.960355
O19	H21	0.972553
B22	F23	1.403792
B22	F25	1.423669
B22	F24	1.372873

Total SCF energy

	Value	Units
Total Energy	-857.98608841	Eh
Nuclear Repulsion	828.63975425	Eh
Electronic Energy	-1686.62584267	Eh
One Electron Energy	-2840.37315782	Eh
Two Electron Energy	1153.74731515	Eh
Potential Energy	-1710.76089593	Eh
Kinetic Energy	852.77480752	Eh
Virial Ratio	2.00611097

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46364	-12.47438	0.98926
y	10.61528	-10.74661	-0.13133
z	-3.15044	2.56454	-0.58591
μ [Debye]			2.94143

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98608841	Eh
Dispersion correction	-0.01056936	Eh
Final Single Point Energy	-857.90234605	Eh
Nuclear Repulsion	828.63975425	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630530	1.550431	1.786627
H	1.324577	0.810963	1.917298
H	0.906886	2.036148	0.871976
H	2.588228	-0.299451	0.852540
O	2.571345	0.069717	-0.975897
H	1.977913	-0.566714	-1.457652
O	-1.514658	0.389788	0.989517
H	-0.250855	1.087745	1.580937
H	3.400830	0.085715	-1.457756
H	-2.283701	0.391926	1.565121
O	2.325824	-0.364068	1.791400
H	1.741227	-1.129858	1.815985
O	-1.303379	2.289989	-1.350359
H	-1.640276	1.764364	-0.611337
H	-1.434955	1.721911	-2.112875
O	1.223878	2.461761	-0.420962
H	1.733250	1.719465	-0.800214
H	0.362411	2.497941	-0.901086
O	0.938942	-1.575010	-2.248626
H	1.018755	-2.470567	-1.911244
H	0.056668	-1.293243	-1.951947
B	-1.344219	-0.940711	0.356245
F	-0.073525	-1.448813	0.668946
F	-2.326587	-1.805965	0.769855
F	-1.391310	-0.764361	-1.055660

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	H2	1.022540
O1	H3	1.071858
O1	H8	1.016477
H4	O11	0.976980
O5	H9	0.959421
O5	H6	0.994633
O7	H10	0.960600
O7	B22	1.483344
O11	H12	0.963739
O13	H15	0.959925
O13	H14	0.967437
O16	H17	0.976880
O16	H18	0.986891
O19	H20	0.960322
O19	H21	0.972532
B22	F23	1.403785
B22	F25	1.423655
B22	F24	1.372875

Total SCF energy

	Value	Units
Total Energy	-857.98607092	Eh
Nuclear Repulsion	828.62641919	Eh
Electronic Energy	-1686.61249011	Eh
One Electron Energy	-2840.34927475	Eh
Two Electron Energy	1153.73678464	Eh
Potential Energy	-1710.76116114	Eh
Kinetic Energy	852.77509021	Eh
Virial Ratio	2.00611062

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46612	-12.47667	0.98946
y	10.61786	-10.74928	-0.13142
z	-3.15302	2.56583	-0.58720
μ [Debye]			2.94355

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98607092	Eh
Dispersion correction	-0.0105687	Eh
Final Single Point Energy	-857.90234118	Eh
Nuclear Repulsion	828.62641919	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630532	1.550447	1.786658
H	1.324682	0.811067	1.917357
H	0.906981	2.036166	0.872064
H	2.588298	-0.298689	0.852830
O	2.571223	0.069740	-0.975978
H	1.977958	-0.566828	-1.457727
O	-1.514628	0.389721	0.989669
H	-0.250786	1.087644	1.580834
H	3.400816	0.085686	-1.457652
H	-2.283712	0.391915	1.565177
O	2.325450	-0.364376	1.791511
H	1.740701	-1.130076	1.814953
O	-1.303462	2.289964	-1.350761
H	-1.639314	1.764056	-0.611465
H	-1.435139	1.721761	-2.113159
O	1.223913	2.461913	-0.420938
H	1.733331	1.719570	-0.800019
H	0.362400	2.497832	-0.900967
O	0.938827	-1.574986	-2.248869
H	1.018470	-2.470344	-1.910927
H	0.056731	-1.292733	-1.952086
B	-1.344181	-0.940819	0.356481
F	-0.073463	-1.448856	0.669189
F	-2.326555	-1.806084	0.770099
F	-1.391275	-0.764588	-1.055435

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	H2	1.022550
O1	H3	1.071834
O1	H8	1.016500
H4	O11	0.976998
O5	H9	0.959421
O5	H6	0.994618
O7	H10	0.960575
O7	B22	1.483346
O11	H12	0.963731
O13	H15	0.959919
O13	H14	0.967437
O16	H17	0.976874
O16	H18	0.986875
O19	H20	0.960320
O19	H21	0.972543
B22	F23	1.403785
B22	F25	1.423651
B22	F24	1.372888

Total SCF energy

	Value	Units
Total Energy	-857.98608110	Eh
Nuclear Repulsion	828.61964924	Eh
Electronic Energy	-1686.60573034	Eh
One Electron Energy	-2840.33258689	Eh
Two Electron Energy	1153.72685655	Eh
Potential Energy	-1710.76116273	Eh
Kinetic Energy	852.77508164	Eh
Virial Ratio	2.00611064

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46673	-12.47624	0.99049
y	10.61949	-10.75023	-0.13074
z	-3.15482	2.56795	-0.58687
μ [Debye]			2.94518

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9860811	Eh
Dispersion correction	-0.01056894	Eh
Final Single Point Energy	-857.90234705	Eh
Nuclear Repulsion	828.61964924	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630513	1.550452	1.786732
H	1.324660	0.811059	1.917429
H	0.907166	2.036143	0.872249
H	2.587927	-0.298843	0.852680
O	2.571224	0.069864	-0.976055
H	1.977931	-0.566696	-1.457746
O	-1.514608	0.389641	0.989871
H	-0.250796	1.087600	1.580729
H	3.400802	0.085756	-1.457759
H	-2.283711	0.391942	1.565299
O	2.325461	-0.364266	1.791489
H	1.740918	-1.130123	1.815456
O	-1.302957	2.289564	-1.351315
H	-1.639333	1.763976	-0.612020
H	-1.434938	1.721415	-2.113699
O	1.224110	2.462150	-0.420799
H	1.733450	1.719722	-0.799805
H	0.362560	2.497984	-0.900711
O	0.938590	-1.574486	-2.248982
H	1.018468	-2.470008	-1.911500
H	0.056410	-1.292620	-1.952068
B	-1.344302	-0.940977	0.356752
F	-0.073541	-1.449052	0.669239
F	-2.326629	-1.806207	0.770562
F	-1.391575	-0.764888	-1.055167

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	H2	1.022557
O1	H3	1.071780
O1	H8	1.016550
H4	O11	0.977001
O5	H9	0.959422
O5	H6	0.994601
O7	H10	0.960543
O7	B22	1.483371
O11	H12	0.963744
O13	H15	0.959918
O13	H14	0.967444
O16	H17	0.976869
O16	H18	0.986848
O19	H20	0.960330
O19	H21	0.972547
B22	F23	1.403788
B22	F25	1.423642
B22	F24	1.372890

Total SCF energy

	Value	Units
Total Energy	-857.98606610	Eh
Nuclear Repulsion	828.60569847	Eh
Electronic Energy	-1686.59176457	Eh
One Electron Energy	-2840.30559927	Eh
Two Electron Energy	1153.71383471	Eh
Potential Energy	-1710.76105979	Eh
Kinetic Energy	852.77499369	Eh
Virial Ratio	2.00611072

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.46745	-12.47755	0.98989
y	10.62071	-10.75182	-0.13111
z	-3.15696	2.56990	-0.58706
μ [Debye]			2.94423

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.9860661	Eh
Dispersion correction	-0.01056843	Eh
Final Single Point Energy	-857.90234109	Eh
Nuclear Repulsion	828.60569847	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630368	1.550367	1.787027
H	1.324615	0.810987	1.917499
H	0.907064	2.036251	0.872863
H	2.587836	-0.299007	0.852704
O	2.571259	0.070040	-0.975942
H	1.977558	-0.565738	-1.458120
O	-1.514309	0.389446	0.990213
H	-0.250921	1.087349	1.580742
H	3.400700	0.085996	-1.457882
H	-2.283444	0.392199	1.565565
O	2.325094	-0.364377	1.791445
H	1.740399	-1.130143	1.815305
O	-1.302241	2.288713	-1.352593
H	-1.639144	1.763012	-0.613643
H	-1.433003	1.720452	-2.115112
O	1.224444	2.462622	-0.420366
H	1.734156	1.720400	-0.799259
H	0.363184	2.498216	-0.900711
O	0.937794	-1.573110	-2.249355
H	1.018225	-2.468961	-1.912848
H	0.055570	-1.291989	-1.951868
B	-1.344491	-0.941514	0.357617
F	-0.073530	-1.449517	0.669387
F	-2.326645	-1.806406	0.772606
F	-1.392735	-0.766194	-1.054344

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	H2	1.022587
O1	H3	1.071606
O1	H8	1.016666
H4	O11	0.977006
O5	H9	0.959423
O5	H6	0.994580
O7	H10	0.960524
O7	B22	1.483398
O11	H12	0.963761
O13	H15	0.959924
O13	H14	0.967426
O16	H17	0.976862
O16	H18	0.986796
O19	H20	0.960341
O19	H21	0.972547
B22	F23	1.403784
B22	F25	1.423622
B22	F24	1.372910

Total SCF energy

	Value	Units
Total Energy	-857.98605966	Eh
Nuclear Repulsion	828.57905870	Eh
Electronic Energy	-1686.56511836	Eh
One Electron Energy	-2840.25228253	Eh
Two Electron Energy	1153.68716417	Eh
Potential Energy	-1710.76108344	Eh
Kinetic Energy	852.77502378	Eh
Virial Ratio	2.00611068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47096	-12.47988	0.99108
y	10.62602	-10.75654	-0.13052
z	-3.16627	2.57682	-0.58946
μ [Debye]			2.94972

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98605966	Eh
Dispersion correction	-0.01056773	Eh
Final Single Point Energy	-857.90234529	Eh
Nuclear Repulsion	828.5790587	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF4_orca
O	0.630368	1.550367	1.787027
H	1.324615	0.810987	1.917499
H	0.907064	2.036251	0.872863
H	2.587836	-0.299007	0.852704
O	2.571259	0.070040	-0.975942
H	1.977558	-0.565738	-1.458120
O	-1.514309	0.389446	0.990213
H	-0.250921	1.087349	1.580742
H	3.400700	0.085996	-1.457882
H	-2.283444	0.392199	1.565565
O	2.325094	-0.364377	1.791445
H	1.740399	-1.130143	1.815305
O	-1.302241	2.288713	-1.352593
H	-1.639144	1.763012	-0.613643
H	-1.433003	1.720452	-2.115112
O	1.224444	2.462622	-0.420366
H	1.734156	1.720400	-0.799259
H	0.363184	2.498216	-0.900711
O	0.937794	-1.573110	-2.249355
H	1.018225	-2.468961	-1.912848
H	0.055570	-1.291989	-1.951868
B	-1.344491	-0.941514	0.357617
F	-0.073530	-1.449517	0.669387
F	-2.326645	-1.806406	0.772606
F	-1.392735	-0.766194	-1.054344

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	H2	1.022587
O1	H3	1.071606
O1	H8	1.016666
H4	O11	0.977006
O5	H9	0.959423
O5	H6	0.994580
O7	H10	0.960524
O7	B22	1.483398
O11	H12	0.963761
O13	H15	0.959924
O13	H14	0.967426
O16	H17	0.976862
O16	H18	0.986796
O19	H20	0.960341
O19	H21	0.972547
B22	F23	1.403784
B22	F25	1.423622
B22	F24	1.372910

Total SCF energy

	Value	Units
Total Energy	-857.98605853	Eh
Nuclear Repulsion	828.57905870	Eh
Electronic Energy	-1686.56511723	Eh
One Electron Energy	-2840.25223538	Eh
Two Electron Energy	1153.68711815	Eh
Potential Energy	-1710.76108021	Eh
Kinetic Energy	852.77502168	Eh
Virial Ratio	2.00611068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.47096	-12.47996	0.99100
y	10.62602	-10.75667	-0.13065
z	-3.16627	2.57700	-0.58928
μ [Debye]			2.94936

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.98605853	Eh
Dispersion correction	-0.01056773	Eh
Final Single Point Energy	-857.90234416	Eh
Nuclear Repulsion	828.5790587	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