/9H2O/9Agua-BF3/gas CONF86

Title:	/9H2O/9Agua-BF3/gas CONF86_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498161
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF86_orca
B	1.022856	-1.598331	-0.458031
F	1.734155	-1.713056	-1.644602
F	0.615321	-2.804741	0.047747
F	1.857410	-0.930876	0.480251
O	-0.192958	-0.762487	-0.716934
H	-1.085665	-0.882530	-0.131038
H	-0.032026	0.214521	-0.941988
H	0.115382	1.812274	1.903087
H	2.152696	-0.056586	-2.689907
H	-0.320832	-1.107699	2.970170
O	0.230618	1.685813	-1.307342
H	0.958920	1.606682	-1.962505
O	-2.737420	1.767068	0.748944
H	-3.401747	2.200687	1.287788
H	-0.594241	1.991182	-1.750279
H	-1.845684	2.097887	1.061630
O	2.274731	0.885104	-2.870675
H	3.135880	1.096889	-2.503680
O	-0.315729	2.493772	1.360951
H	0.096193	2.420612	0.485122
O	-0.976280	-1.813903	2.851273
H	-0.485092	-2.552268	2.480164
O	-2.292142	2.276176	-1.987474
H	-2.622794	2.179889	-1.075899
H	-2.718524	1.579229	-2.490331
O	-2.215848	-0.931261	0.648034
H	-1.916398	-1.277163	1.524173
H	-2.546088	-0.019708	0.782040
O	0.940472	0.280848	2.648126
H	1.636558	0.427587	3.291681
H	1.361656	-0.137029	1.872421

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	1.497955
B1	F3	1.370154
B1	F4	1.422093
B1	F2	1.388185
O5	H7	1.015428
O5	H6	1.074528
H8	O19	0.971703
H9	O17	0.966618
H10	O21	0.970810
O11	H12	0.982814
O11	H15	0.984802
O13	H16	1.001203
O13	H14	0.959014
O17	H18	0.959748
O19	H20	0.970623
O21	H22	0.961338
O23	H25	0.959376
O23	H24	0.974459
O26	H27	0.988402
O26	H28	0.978747
O29	H30	0.959287
O29	H31	0.976594

Total SCF energy

	Value	Units
Total Energy	-1010.55846159	Eh
Nuclear Repulsion	1093.36661145	Eh
Electronic Energy	-2103.92507304	Eh
One Electron Energy	-3579.24610380	Eh
Two Electron Energy	1475.32103075	Eh
Potential Energy	-2015.00256846	Eh
Kinetic Energy	1004.44410686	Eh
Virial Ratio	2.00608730

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.25722	12.31782	0.06060
y	18.10171	-16.73677	1.36495
z	5.26085	-4.29211	0.96874
μ [Debye]			4.25719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55846159	Eh
Dispersion correction	-0.01359383	Eh
Final Single Point Energy	-1010.46003632	Eh
Nuclear Repulsion	1093.36661145	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF86_orca
B	1.021959	-1.597115	-0.458786
F	1.732460	-1.710979	-1.646027
F	0.615498	-2.803723	0.048738
F	1.856780	-0.927426	0.478615
O	-0.194429	-0.762180	-0.718256
H	-1.086769	-0.882087	-0.132976
H	-0.032198	0.214591	-0.943295
H	0.117121	1.812105	1.903195
H	2.154383	-0.057067	-2.689568
H	-0.321801	-1.108625	2.972656
O	0.231655	1.685100	-1.306533
H	0.958339	1.604605	-1.963990
O	-2.737474	1.766759	0.748403
H	-3.401895	2.203967	1.284839
H	-0.593442	1.996543	-1.746015
H	-1.844336	2.090599	1.065424
O	2.275183	0.884958	-2.869976
H	3.137678	1.095820	-2.507168
O	-0.314874	2.492868	1.360636
H	0.096835	2.420226	0.484516
O	-0.976876	-1.815810	2.852896
H	-0.484685	-2.554173	2.481864
O	-2.292183	2.274588	-1.988064
H	-2.624173	2.179770	-1.076821
H	-2.719003	1.578299	-2.491149
O	-2.215731	-0.932089	0.648472
H	-1.914070	-1.273276	1.525141
H	-2.548090	-0.021158	0.780001
O	0.939976	0.280572	2.650849
H	1.637698	0.427607	3.292984
H	1.359846	-0.134690	1.872331

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	1.498012
B1	F3	1.370655
B1	F4	1.422719
B1	F2	1.388279
O5	H7	1.015403
O5	H6	1.073872
H8	O19	0.971817
H9	O17	0.966722
H10	O21	0.971379
O11	H12	0.983259
O11	H15	0.985356
O13	H16	1.001534
O13	H14	0.959359
O17	H18	0.959161
O19	H20	0.970756
O21	H22	0.961819
O23	H25	0.959212
O23	H24	0.974460
O26	H27	0.987905
O26	H28	0.978549
O29	H30	0.959569
O29	H31	0.977151

Total SCF energy

	Value	Units
Total Energy	-1010.55845668	Eh
Nuclear Repulsion	1093.34083700	Eh
Electronic Energy	-2103.89929369	Eh
One Electron Energy	-3579.19962106	Eh
Two Electron Energy	1475.30032738	Eh
Potential Energy	-2014.99478673	Eh
Kinetic Energy	1004.43633005	Eh
Virial Ratio	2.00609509

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.24856	12.31325	0.06469
y	18.09132	-16.72193	1.36939
z	5.26227	-4.30113	0.96114
μ [Debye]			4.25567

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55845668	Eh
Dispersion correction	-0.01359329	Eh
Final Single Point Energy	-1010.46003186	Eh
Nuclear Repulsion	1093.340837	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF86_orca
B	1.021714	-1.595640	-0.459923
F	1.731573	-1.709328	-1.647599
F	0.616616	-2.802382	0.049016
F	1.856734	-0.924235	0.476655
O	-0.195326	-0.761622	-0.719318
H	-1.086641	-0.881899	-0.133546
H	-0.032365	0.215284	-0.943931
H	0.116596	1.810314	1.904317
H	2.154588	-0.057170	-2.688730
H	-0.321251	-1.109243	2.975026
O	0.231448	1.685224	-1.306280
H	0.960275	1.605244	-1.961824
O	-2.737552	1.765225	0.749880
H	-3.402252	2.205883	1.283303
H	-0.593629	1.993624	-1.748141
H	-1.844550	2.095570	1.060674
O	2.274600	0.884841	-2.870008
H	3.138163	1.095726	-2.510130
O	-0.314313	2.491018	1.360831
H	0.098105	2.417905	0.485016
O	-0.977481	-1.815374	2.854301
H	-0.485953	-2.554704	2.483890
O	-2.292462	2.275268	-1.987250
H	-2.623994	2.178200	-1.076100
H	-2.718238	1.579434	-2.491783
O	-2.215885	-0.932861	0.648562
H	-1.914371	-1.275896	1.524347
H	-2.548434	-0.022471	0.782220
O	0.940104	0.280616	2.652027
H	1.638162	0.427536	3.293954
H	1.359406	-0.135519	1.873492

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	1.498018
B1	F3	1.370894
B1	F4	1.423103
B1	F2	1.388308
O5	H7	1.015555
O5	H6	1.073330
H8	O19	0.971811
H9	O17	0.966773
H10	O21	0.971511
O11	H12	0.983526
O11	H15	0.985446
O13	H16	1.001585
O13	H14	0.959451
O17	H18	0.959023
O19	H20	0.970817
O21	H22	0.961984
O23	H25	0.959179
O23	H24	0.974438
O26	H27	0.987716
O26	H28	0.978398
O29	H30	0.959657
O29	H31	0.977292

Total SCF energy

	Value	Units
Total Energy	-1010.55848150	Eh
Nuclear Repulsion	1093.36087139	Eh
Electronic Energy	-2103.91935289	Eh
One Electron Energy	-3579.24612403	Eh
Two Electron Energy	1475.32677114	Eh
Potential Energy	-2014.99349363	Eh
Kinetic Energy	1004.43501213	Eh
Virial Ratio	2.00609643

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.24473	12.31398	0.06925
y	18.07429	-16.70759	1.36670
z	5.26658	-4.31155	0.95503
μ [Debye]			4.24163

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.5584815	Eh
Dispersion correction	-0.01359282	Eh
Final Single Point Energy	-1010.46003934	Eh
Nuclear Repulsion	1093.36087139	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF86_orca
B	1.021820	-1.594316	-0.460958
F	1.731408	-1.708640	-1.648702
F	0.618356	-2.801143	0.048584
F	1.856847	-0.922020	0.474913
O	-0.196052	-0.761416	-0.719832
H	-1.086095	-0.882181	-0.132572
H	-0.033544	0.215905	-0.944226
H	0.116180	1.810286	1.905049
H	2.153381	-0.056675	-2.687654
H	-0.321750	-1.108931	2.975933
O	0.231706	1.685152	-1.307039
H	0.961749	1.605907	-1.961130
O	-2.737837	1.766878	0.748576
H	-3.401966	2.206528	1.283040
H	-0.593046	1.991210	-1.750523
H	-1.844611	2.092449	1.063311
O	2.274246	0.884897	-2.870674
H	3.138183	1.096168	-2.511007
O	-0.314578	2.490137	1.360383
H	0.098034	2.415652	0.484842
O	-0.977956	-1.814654	2.855444
H	-0.486637	-2.553972	2.485524
O	-2.291583	2.275935	-1.987434
H	-2.622398	2.177312	-1.076217
H	-2.716985	1.580230	-2.492610
O	-2.216732	-0.932801	0.649061
H	-1.916576	-1.278368	1.524519
H	-2.548410	-0.022255	0.784420
O	0.940322	0.280304	2.651815
H	1.637991	0.427507	3.293864
H	1.359920	-0.136516	1.874248

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	1.497982
B1	F3	1.370711
B1	F4	1.423062
B1	F2	1.388280
O5	H7	1.015834
O5	H6	1.073143
H8	O19	0.971808
H9	O17	0.966779
H10	O21	0.971169
O11	H12	0.983401
O11	H15	0.985173
O13	H16	1.001453
O13	H14	0.959172
O17	H18	0.959366
O19	H20	0.970757
O21	H22	0.961679
O23	H25	0.959258
O23	H24	0.974413
O26	H27	0.987895
O26	H28	0.978482
O29	H30	0.959499
O29	H31	0.976940

Total SCF energy

	Value	Units
Total Energy	-1010.55849401	Eh
Nuclear Repulsion	1093.37405319	Eh
Electronic Energy	-2103.93254720	Eh
One Electron Energy	-3579.26701026	Eh
Two Electron Energy	1475.33446306	Eh
Potential Energy	-2014.99588054	Eh
Kinetic Energy	1004.43738653	Eh
Virial Ratio	2.00609407

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.24701	12.31783	0.07082
y	18.05541	-16.69762	1.35779
z	5.28290	-4.31912	0.96378
μ [Debye]			4.23610

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55849401	Eh
Dispersion correction	-0.01359302	Eh
Final Single Point Energy	-1010.46004278	Eh
Nuclear Repulsion	1093.37405319	Eh

JOB |

Atomic coordinates [Å]

31
/9H2O/9Agua-BF3/gas CONF86_orca
B	1.021820	-1.594316	-0.460958
F	1.731408	-1.708640	-1.648702
F	0.618356	-2.801143	0.048584
F	1.856847	-0.922020	0.474913
O	-0.196052	-0.761416	-0.719832
H	-1.086095	-0.882181	-0.132572
H	-0.033544	0.215905	-0.944226
H	0.116180	1.810286	1.905049
H	2.153381	-0.056675	-2.687654
H	-0.321750	-1.108931	2.975933
O	0.231706	1.685152	-1.307039
H	0.961749	1.605907	-1.961130
O	-2.737837	1.766878	0.748576
H	-3.401966	2.206528	1.283040
H	-0.593046	1.991210	-1.750523
H	-1.844611	2.092449	1.063311
O	2.274246	0.884897	-2.870674
H	3.138183	1.096168	-2.511007
O	-0.314578	2.490137	1.360383
H	0.098034	2.415652	0.484842
O	-0.977956	-1.814654	2.855444
H	-0.486637	-2.553972	2.485524
O	-2.291583	2.275935	-1.987434
H	-2.622398	2.177312	-1.076217
H	-2.716985	1.580230	-2.492610
O	-2.216732	-0.932801	0.649061
H	-1.916576	-1.278368	1.524519
H	-2.548410	-0.022255	0.784420
O	0.940322	0.280304	2.651815
H	1.637991	0.427507	3.293864
H	1.359920	-0.136516	1.874248

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	1.497982
B1	F3	1.370711
B1	F4	1.423062
B1	F2	1.388280
O5	H7	1.015834
O5	H6	1.073143
H8	O19	0.971808
H9	O17	0.966779
H10	O21	0.971169
O11	H12	0.983401
O11	H15	0.985173
O13	H16	1.001453
O13	H14	0.959172
O17	H18	0.959366
O19	H20	0.970757
O21	H22	0.961679
O23	H25	0.959258
O23	H24	0.974413
O26	H27	0.987895
O26	H28	0.978482
O29	H30	0.959499
O29	H31	0.976940

Total SCF energy

	Value	Units
Total Energy	-1010.55849762	Eh
Nuclear Repulsion	1093.37405319	Eh
Electronic Energy	-2103.93255081	Eh
One Electron Energy	-3579.26730871	Eh
Two Electron Energy	1475.33475790	Eh
Potential Energy	-2014.99612275	Eh
Kinetic Energy	1004.43762513	Eh
Virial Ratio	2.00609383

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.24701	12.31785	0.07084
y	18.05541	-16.69752	1.35789
z	5.28290	-4.31924	0.96366
μ [Debye]			4.23614

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1010.55849762	Eh
Dispersion correction	-0.01359302	Eh
Final Single Point Energy	-1010.46004639	Eh
Nuclear Repulsion	1093.37405319	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