/6H2O/6Agua-BF3/gas CONF56

Title:	/6H2O/6Agua-BF3/gas CONF56_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498664
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H12BF3O6
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.296334	0.870285	-0.343328
F	0.252590	0.525410	1.027450
F	-0.875556	1.488740	-0.713481
F	1.416569	1.629090	-0.587821
O	0.414517	-0.398433	-1.172605
H	1.202497	-0.995928	-0.947789
H	-0.443616	-0.961635	-1.294666
H	3.481197	0.815546	0.534422
H	-3.124453	-0.184785	0.719516
H	-1.366680	0.124274	1.959721
O	-1.673315	-1.752613	-1.429248
H	-1.953297	-1.855083	-2.342420
O	2.419735	-1.836651	-0.485707
H	2.920211	-1.234091	0.110833
H	-2.395885	-1.236564	-0.966819
H	2.171433	-2.598378	0.043513
O	-3.386990	-0.194770	-0.226340
H	-3.092500	0.658279	-0.558152
O	3.456050	0.062307	1.132721
H	2.705920	0.248730	1.702935
O	-2.275668	0.003238	2.263736
H	-2.500577	0.816797	2.719079

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	F2	1.414173
B1	F4	1.374950
B1	O5	1.520300
B1	F3	1.375800
O5	H6	1.014128
O5	H7	1.033677
H8	O19	0.962270
H9	O17	0.981666
H10	O21	0.966092
O11	H12	0.960611
O11	H15	1.001127
O13	H14	0.984589
O13	H16	0.960185
O17	H18	0.961518
O19	H20	0.960517
O21	H22	0.959062

Total SCF energy

	Value	Units
Total Energy	-781.68756382	Eh
Nuclear Repulsion	675.85700379	Eh
Electronic Energy	-1457.54456761	Eh
One Electron Energy	-2430.41312387	Eh
Two Electron Energy	972.86855626	Eh
Potential Energy	-1558.70315413	Eh
Kinetic Energy	777.01559031	Eh
Virial Ratio	2.00601272

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.18404	3.11411	-0.06993
y	-10.38122	9.94736	-0.43386
z	2.35280	-1.89817	0.45463
μ [Debye]			1.60720

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68756382	Eh
Dispersion correction	-0.00816223	Eh
Final Single Point Energy	-781.62055463	Eh
Nuclear Repulsion	675.85700379	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.300008	0.870036	-0.344484
F	0.262627	0.525074	1.027517
F	-0.873732	1.490667	-0.708068
F	1.419564	1.628304	-0.594125
O	0.413607	-0.401200	-1.167691
H	1.202842	-0.998721	-0.943621
H	-0.445680	-0.963032	-1.291019
H	3.475485	0.814307	0.531690
H	-3.125990	-0.187298	0.717599
H	-1.363722	0.129293	1.962276
O	-1.676149	-1.750767	-1.430659
H	-1.954063	-1.851654	-2.343874
O	2.421489	-1.836383	-0.485964
H	2.919835	-1.234652	0.113293
H	-2.399499	-1.235708	-0.968718
H	2.180497	-2.602608	0.039356
O	-3.391373	-0.194347	-0.226938
H	-3.093781	0.658508	-0.556977
O	3.455131	0.065549	1.135885
H	2.699616	0.251881	1.700863
O	-2.274088	0.002883	2.260769
H	-2.504106	0.813641	2.718440

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	F2	1.415197
B1	F4	1.375026
B1	O5	1.518755
B1	F3	1.376605
O5	H6	1.014953
O5	H7	1.034040
H8	O19	0.962343
H9	O17	0.981136
H10	O21	0.966356
O11	H12	0.959883
O11	H15	1.000955
O13	H14	0.984651
O13	H16	0.959760
O17	H18	0.961690
O19	H20	0.961625
O21	H22	0.959010

Total SCF energy

	Value	Units
Total Energy	-781.68762189	Eh
Nuclear Repulsion	675.76096170	Eh
Electronic Energy	-1457.44858359	Eh
One Electron Energy	-2430.21948944	Eh
Two Electron Energy	972.77090585	Eh
Potential Energy	-1558.69881673	Eh
Kinetic Energy	777.01119484	Eh
Virial Ratio	2.00601848

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.22236	3.14132	-0.08104
y	-10.38705	9.93942	-0.44763
z	2.35293	-1.90619	0.44674
μ [Debye]			1.62061

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68762189	Eh
Dispersion correction	-0.00816143	Eh
Final Single Point Energy	-781.62062126	Eh
Nuclear Repulsion	675.7609617	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.309405	0.867561	-0.345388
F	0.285830	0.531059	1.031550
F	-0.867229	1.491539	-0.698387
F	1.427043	1.623795	-0.611257
O	0.411255	-0.408868	-1.155954
H	1.201570	-1.007848	-0.932952
H	-0.451578	-0.965505	-1.283725
H	3.463752	0.815381	0.530307
H	-3.129204	-0.190115	0.714484
H	-1.358592	0.137150	1.964669
O	-1.682463	-1.746550	-1.434252
H	-1.955927	-1.842674	-2.348732
O	2.425705	-1.835435	-0.487125
H	2.921979	-1.235222	0.115267
H	-2.407312	-1.233864	-0.972751
H	2.202544	-2.612163	0.030673
O	-3.399624	-0.193052	-0.228024
H	-3.099137	0.660336	-0.554656
O	3.447011	0.071697	1.141343
H	2.682697	0.259335	1.696070
O	-2.269831	0.000542	2.256655
H	-2.509377	0.806678	2.717732

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	F2	1.417656
B1	F4	1.375388
B1	O5	1.515474
B1	F3	1.377833
O5	H6	1.016418
O5	H7	1.034723
H8	O19	0.962658
H9	O17	0.980539
H10	O21	0.966579
O11	H12	0.959321
O11	H15	1.000618
O13	H14	0.984591
O13	H16	0.959803
O17	H18	0.961900
O19	H20	0.962863
O21	H22	0.959077

Total SCF energy

	Value	Units
Total Energy	-781.68767185	Eh
Nuclear Repulsion	675.64907741	Eh
Electronic Energy	-1457.33674927	Eh
One Electron Energy	-2430.00693755	Eh
Two Electron Energy	972.67018829	Eh
Potential Energy	-1558.69207584	Eh
Kinetic Energy	777.00440399	Eh
Virial Ratio	2.00602734

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.31509	3.21192	-0.10317
y	-10.39216	9.91824	-0.47393
z	2.35246	-1.92088	0.43158
μ [Debye]			1.65022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68767185	Eh
Dispersion correction	-0.00816038	Eh
Final Single Point Energy	-781.62067701	Eh
Nuclear Repulsion	675.64907741	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.317093	0.864406	-0.344441
F	0.305441	0.541997	1.037833
F	-0.862326	1.486674	-0.691988
F	1.431831	1.619674	-0.627477
O	0.409787	-0.417814	-1.142937
H	1.201495	-1.017276	-0.922655
H	-0.455704	-0.970382	-1.275786
H	3.454438	0.820037	0.531242
H	-3.130653	-0.191541	0.712432
H	-1.354156	0.139422	1.964617
O	-1.688405	-1.742202	-1.438322
H	-1.956629	-1.831971	-2.355367
O	2.430642	-1.835553	-0.487620
H	2.921407	-1.233802	0.117703
H	-2.414214	-1.230184	-0.977967
H	2.222501	-2.621072	0.023438
O	-3.405962	-0.191086	-0.228667
H	-3.106396	0.663449	-0.553093
O	3.437266	0.077794	1.144044
H	2.665180	0.262566	1.688819
O	-2.265420	-0.001005	2.253375
H	-2.508696	0.801660	2.718361

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	F2	1.419424
B1	F4	1.375929
B1	O5	1.513366
B1	F3	1.378055
O5	H6	1.017192
O5	H7	1.035401
H8	O19	0.962676
H9	O17	0.980542
H10	O21	0.966180
O11	H12	0.959674
O11	H15	1.000444
O13	H14	0.984566
O13	H16	0.959970
O17	H18	0.961885
O19	H20	0.962828
O21	H22	0.958992

Total SCF energy

	Value	Units
Total Energy	-781.68770613	Eh
Nuclear Repulsion	675.67593861	Eh
Electronic Energy	-1457.36364474	Eh
One Electron Energy	-2430.06781032	Eh
Two Electron Energy	972.70416558	Eh
Potential Energy	-1558.68735642	Eh
Kinetic Energy	776.99965029	Eh
Virial Ratio	2.00603354

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38703	3.26708	-0.11995
y	-10.39349	9.89989	-0.49360
z	2.34837	-1.92678	0.42159
μ [Debye]			1.67790

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68770613	Eh
Dispersion correction	-0.00816215	Eh
Final Single Point Energy	-781.62068054	Eh
Nuclear Repulsion	675.67593861	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.317228	0.863181	-0.342920
F	0.306970	0.543990	1.039796
F	-0.862651	1.483041	-0.691490
F	1.431319	1.618536	-0.628105
O	0.409859	-0.420425	-1.139325
H	1.201432	-1.020340	-0.920566
H	-0.456264	-0.971552	-1.274689
H	3.455093	0.821608	0.531830
H	-3.130751	-0.189322	0.712375
H	-1.353033	0.137739	1.963583
O	-1.689176	-1.741349	-1.439530
H	-1.956655	-1.827846	-2.357307
O	2.432298	-1.836319	-0.487193
H	2.923321	-1.232486	0.115960
H	-2.414389	-1.228952	-0.978394
H	2.226590	-2.621601	0.024596
O	-3.406185	-0.190521	-0.228786
H	-3.109696	0.664521	-0.554427
O	3.433170	0.078313	1.143112
H	2.660053	0.263094	1.685594
O	-2.264168	-0.000991	2.252706
H	-2.505841	0.801471	2.718724

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	F2	1.419117
B1	F4	1.375896
B1	O5	1.513435
B1	F3	1.377622
O5	H6	1.017026
O5	H7	1.035487
H8	O19	0.962618
H9	O17	0.980637
H10	O21	0.965922
O11	H12	0.959865
O11	H15	1.000565
O13	H14	0.984638
O13	H16	0.959641
O17	H18	0.961792
O19	H20	0.962362
O21	H22	0.958918

Total SCF energy

	Value	Units
Total Energy	-781.68776033	Eh
Nuclear Repulsion	675.83821791	Eh
Electronic Energy	-1457.52597825	Eh
One Electron Energy	-2430.39831875	Eh
Two Electron Energy	972.87234050	Eh
Potential Energy	-1558.69259673	Eh
Kinetic Energy	777.00483640	Eh
Virial Ratio	2.00602689

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.38580	3.26791	-0.11789
y	-10.38122	9.89382	-0.48739
z	2.33848	-1.91858	0.41990
μ [Debye]			1.66244

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68776033	Eh
Dispersion correction	-0.00816512	Eh
Final Single Point Energy	-781.62068397	Eh
Nuclear Repulsion	675.83821791	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.316036	0.858566	-0.337568
F	0.310346	0.548721	1.046464
F	-0.866440	1.469551	-0.688925
F	1.426703	1.616455	-0.628802
O	0.410704	-0.429462	-1.127315
H	1.202835	-1.029470	-0.913160
H	-0.456635	-0.977386	-1.270089
H	3.459114	0.825608	0.531112
H	-3.128747	-0.184318	0.711267
H	-1.349149	0.133727	1.960078
O	-1.692798	-1.737031	-1.444098
H	-1.957158	-1.812529	-2.364137
O	2.440210	-1.838119	-0.484917
H	2.927253	-1.229214	0.117095
H	-2.416376	-1.223326	-0.981064
H	2.241861	-2.625995	0.025332
O	-3.408816	-0.188417	-0.228884
H	-3.120852	0.667899	-0.558371
O	3.424903	0.081784	1.141220
H	2.642668	0.263865	1.670758
O	-2.260569	0.000473	2.249921
H	-2.496559	0.802417	2.719613

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	F2	1.418302
B1	F4	1.375789
B1	O5	1.513829
B1	F3	1.376591
O5	H6	1.016535
O5	H7	1.035800
H8	O19	0.962640
H9	O17	0.980989
H10	O21	0.965636
O11	H12	0.960238
O11	H15	1.000929
O13	H14	0.985086
O13	H16	0.959398
O17	H18	0.961645
O19	H20	0.962006
O21	H22	0.958862

Total SCF energy

	Value	Units
Total Energy	-781.68793064	Eh
Nuclear Repulsion	676.24652077	Eh
Electronic Energy	-1457.93445140	Eh
One Electron Energy	-2431.21606528	Eh
Two Electron Energy	973.28161388	Eh
Potential Energy	-1558.69564534	Eh
Kinetic Energy	777.00771470	Eh
Virial Ratio	2.00602338

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.36642	3.25551	-0.11092
y	-10.34334	9.86868	-0.47465
z	2.29648	-1.88957	0.40691
μ [Debye]			1.61393

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68793064	Eh
Dispersion correction	-0.0081746	Eh
Final Single Point Energy	-781.62066742	Eh
Nuclear Repulsion	676.24652077	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.315119	0.857541	-0.337060
F	0.310031	0.545466	1.046753
F	-0.868263	1.468293	-0.687149
F	1.424936	1.616858	-0.627599
O	0.410992	-0.429852	-1.127531
H	1.203619	-1.029227	-0.913149
H	-0.456308	-0.977822	-1.270163
H	3.462346	0.823907	0.530650
H	-3.129665	-0.183885	0.711366
H	-1.348427	0.135402	1.960133
O	-1.693408	-1.735956	-1.444865
H	-1.957835	-1.810494	-2.364629
O	2.441240	-1.838589	-0.484657
H	2.929416	-1.230037	0.116790
H	-2.416986	-1.222710	-0.981347
H	2.244051	-2.626514	0.026323
O	-3.410096	-0.188904	-0.228514
H	-3.122745	0.667519	-0.558296
O	3.425653	0.081396	1.142094
H	2.642416	0.267134	1.669298
O	-2.260333	0.001073	2.249001
H	-2.497220	0.803200	2.718076

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	F2	1.418575
B1	F4	1.375743
B1	O5	1.513743
B1	F3	1.376943
O5	H6	1.016596
O5	H7	1.035772
H8	O19	0.962566
H9	O17	0.980837
H10	O21	0.965951
O11	H12	0.959918
O11	H15	1.000917
O13	H14	0.985084
O13	H16	0.959588
O17	H18	0.961659
O19	H20	0.962238
O21	H22	0.958934

Total SCF energy

	Value	Units
Total Energy	-781.68794238	Eh
Nuclear Repulsion	676.23039233	Eh
Electronic Energy	-1457.91833470	Eh
One Electron Energy	-2431.18571244	Eh
Two Electron Energy	973.26737774	Eh
Potential Energy	-1558.69431502	Eh
Kinetic Energy	777.00637264	Eh
Virial Ratio	2.00602514

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35473	3.24878	-0.10595
y	-10.33011	9.85988	-0.47023
z	2.28732	-1.88492	0.40241
μ [Debye]			1.59602

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68794238	Eh
Dispersion correction	-0.00817417	Eh
Final Single Point Energy	-781.62067001	Eh
Nuclear Repulsion	676.23039233	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF56_orca
B	0.315119	0.857541	-0.337060
F	0.310031	0.545466	1.046753
F	-0.868263	1.468293	-0.687149
F	1.424936	1.616858	-0.627599
O	0.410992	-0.429852	-1.127531
H	1.203619	-1.029227	-0.913149
H	-0.456308	-0.977822	-1.270163
H	3.462346	0.823907	0.530650
H	-3.129665	-0.183885	0.711366
H	-1.348427	0.135402	1.960133
O	-1.693408	-1.735956	-1.444865
H	-1.957835	-1.810494	-2.364629
O	2.441240	-1.838589	-0.484657
H	2.929416	-1.230037	0.116790
H	-2.416986	-1.222710	-0.981347
H	2.244051	-2.626514	0.026323
O	-3.410096	-0.188904	-0.228514
H	-3.122745	0.667519	-0.558296
O	3.425653	0.081396	1.142094
H	2.642416	0.267134	1.669298
O	-2.260333	0.001073	2.249001
H	-2.497220	0.803200	2.718076

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	F2	1.418575
B1	F4	1.375743
B1	O5	1.513743
B1	F3	1.376943
O5	H6	1.016596
O5	H7	1.035772
H8	O19	0.962566
H9	O17	0.980837
H10	O21	0.965951
O11	H12	0.959918
O11	H15	1.000917
O13	H14	0.985084
O13	H16	0.959588
O17	H18	0.961659
O19	H20	0.962238
O21	H22	0.958934

Total SCF energy

	Value	Units
Total Energy	-781.68793972	Eh
Nuclear Repulsion	676.23039233	Eh
Electronic Energy	-1457.91833204	Eh
One Electron Energy	-2431.18551683	Eh
Two Electron Energy	973.26718479	Eh
Potential Energy	-1558.69414393	Eh
Kinetic Energy	777.00620421	Eh
Virial Ratio	2.00602535

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-3.35473	3.24876	-0.10597
y	-10.33011	9.85982	-0.47029
z	2.28732	-1.88489	0.40243
μ [Debye]			1.59619

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68793972	Eh
Dispersion correction	-0.00817417	Eh
Final Single Point Energy	-781.62066735	Eh
Nuclear Repulsion	676.23039233	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