/6H2O/6Agua-BF3/acidity/gas CONF10

Title:	/6H2O/6Agua-BF3/acidity/gas CONF10_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498515
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H11BF3O6
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]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.590255	-0.069264	-0.218156
F	-1.472445	-1.472730	-0.027128
F	-0.843300	0.291360	-1.355382
F	-2.937640	0.230952	-0.404315
O	-1.027627	0.644697	0.926662
H	-1.578333	0.502896	1.698674
H	2.039489	0.506226	0.625773
H	-0.148292	2.611880	1.701321
H	1.530578	-1.641916	1.034739
O	1.592842	-1.588077	-1.995661
H	0.679233	-1.311085	-2.119612
O	2.252494	0.966144	-1.153663
H	1.360104	1.306657	-1.262939
H	1.577145	-2.017219	-1.115181
H	2.183186	0.062114	-1.524842
O	0.510963	2.970927	2.301745
H	1.181466	2.280659	2.303078
O	1.672612	0.184029	1.472437
H	0.710724	0.299934	1.347864
O	1.240019	-2.468348	0.604523
H	0.285580	-2.351562	0.528497

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.407577
B1	F2	1.421298
B1	F4	1.392922
B1	O5	1.461814
O5	H6	0.958847
H7	O18	0.977369
H8	O16	0.961270
H9	O20	0.975961
O10	H14	0.979619
O10	H11	0.962689
O12	H13	0.961379
O12	H15	0.979718
O16	H17	0.962313
O18	H19	0.976822
O20	H21	0.964558

Total SCF energy

	Value	Units
Total Energy	-781.17560247	Eh
Nuclear Repulsion	658.74630456	Eh
Electronic Energy	-1439.92190703	Eh
One Electron Energy	-2410.07499761	Eh
Two Electron Energy	970.15309058	Eh
Potential Energy	-1557.76770697	Eh
Kinetic Energy	776.59210449	Eh
Virial Ratio	2.00590207

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.66022	-16.26127	-0.60105
y	1.45982	-1.83599	-0.37616
z	4.81450	-4.72019	0.09431
μ [Debye]			1.81815

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17560247	Eh
Dispersion correction	-0.00824736	Eh
Final Single Point Energy	-781.11021445	Eh
Nuclear Repulsion	658.74630456	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.590385	-0.068462	-0.216996
F	-1.473358	-1.472313	-0.026730
F	-0.841032	0.292955	-1.352587
F	-2.937246	0.230697	-0.405577
O	-1.031144	0.646249	0.928590
H	-1.581323	0.504220	1.701102
H	2.039394	0.504363	0.627875
H	-0.147301	2.615272	1.698619
H	1.534232	-1.639839	1.028738
O	1.593365	-1.591696	-1.996995
H	0.680837	-1.311501	-2.119747
O	2.252129	0.964467	-1.152400
H	1.361167	1.308507	-1.265337
H	1.577574	-2.018603	-1.114964
H	2.182546	0.062541	-1.528657
O	0.508907	2.968261	2.306561
H	1.182281	2.281076	2.300239
O	1.670107	0.182254	1.473878
H	0.708943	0.300623	1.347903
O	1.241621	-2.469985	0.606446
H	0.287235	-2.350820	0.528460

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.407735
B1	F2	1.421511
B1	F4	1.392513
B1	O5	1.461482
O5	H6	0.958981
H7	O18	0.977675
H8	O16	0.961667
H9	O20	0.976265
O10	H14	0.980040
O10	H11	0.962437
O12	H13	0.961734
O12	H15	0.979735
O16	H17	0.962131
O18	H19	0.976584
O20	H21	0.964953

Total SCF energy

	Value	Units
Total Energy	-781.17556362	Eh
Nuclear Repulsion	658.64244824	Eh
Electronic Energy	-1439.81801187	Eh
One Electron Energy	-2409.86813745	Eh
Two Electron Energy	970.05012558	Eh
Potential Energy	-1557.76360872	Eh
Kinetic Energy	776.58804510	Eh
Virial Ratio	2.00590727

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.66555	-16.25586	-0.59031
y	1.46848	-1.82347	-0.35499
z	4.79193	-4.71549	0.07644
μ [Debye]			1.76161

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17556362	Eh
Dispersion correction	-0.00824415	Eh
Final Single Point Energy	-781.11022953	Eh
Nuclear Repulsion	658.64244824	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.590164	-0.066783	-0.215165
F	-1.473394	-1.471056	-0.025571
F	-0.836673	0.295414	-1.348162
F	-2.936261	0.230673	-0.408261
O	-1.035445	0.649121	0.931103
H	-1.584369	0.507029	1.704629
H	2.036837	0.503803	0.626502
H	-0.149981	2.616302	1.701847
H	1.534041	-1.637766	1.030193
O	1.593594	-1.594315	-2.000621
H	0.681082	-1.314098	-2.121495
O	2.252812	0.964905	-1.154990
H	1.361185	1.307843	-1.268256
H	1.578796	-2.022456	-1.118766
H	2.184575	0.061513	-1.527583
O	0.511685	2.970629	2.303379
H	1.178805	2.277733	2.304109
O	1.668376	0.180397	1.472556
H	0.707269	0.300562	1.349061
O	1.245649	-2.468016	0.604607
H	0.290130	-2.353179	0.529295

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408055
B1	F2	1.421817
B1	F4	1.392028
B1	O5	1.460877
O5	H6	0.959088
H7	O18	0.977836
H8	O16	0.961868
H9	O20	0.976529
O10	H14	0.980404
O10	H11	0.962190
O12	H13	0.961995
O12	H15	0.979591
O16	H17	0.961850
O18	H19	0.976431
O20	H21	0.965337

Total SCF energy

	Value	Units
Total Energy	-781.17551758	Eh
Nuclear Repulsion	658.56820036	Eh
Electronic Energy	-1439.74371793	Eh
One Electron Energy	-2409.72919575	Eh
Two Electron Energy	969.98547782	Eh
Potential Energy	-1557.76243483	Eh
Kinetic Energy	776.58691725	Eh
Virial Ratio	2.00590868

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.64889	-16.24780	-0.59891
y	1.45069	-1.81245	-0.36176
z	4.79585	-4.69942	0.09643
μ [Debye]			1.79527

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17551758	Eh
Dispersion correction	-0.00823964	Eh
Final Single Point Energy	-781.1102371	Eh
Nuclear Repulsion	658.56820036	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.590228	-0.064356	-0.212879
F	-1.471955	-1.468598	-0.023223
F	-0.832564	0.298756	-1.343061
F	-2.935811	0.231666	-0.411098
O	-1.039363	0.651448	0.934816
H	-1.587996	0.508212	1.708126
H	2.033212	0.504412	0.624751
H	-0.149516	2.617714	1.700620
H	1.533770	-1.636380	1.030292
O	1.594406	-1.597367	-2.002940
H	0.681413	-1.317758	-2.122671
O	2.253826	0.963699	-1.156951
H	1.361823	1.305461	-1.269120
H	1.581413	-2.023315	-1.120214
H	2.186524	0.060632	-1.529743
O	0.508322	2.968601	2.308063
H	1.179463	2.279482	2.302742
O	1.666219	0.179575	1.470674
H	0.704762	0.298206	1.348660
O	1.248217	-2.467094	0.603151
H	0.292613	-2.354750	0.528402

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408267
B1	F2	1.421919
B1	F4	1.391946
B1	O5	1.460490
O5	H6	0.958918
H7	O18	0.977644
H8	O16	0.961696
H9	O20	0.976768
O10	H14	0.980207
O10	H11	0.962327
O12	H13	0.961796
O12	H15	0.979303
O16	H17	0.961948
O18	H19	0.976402
O20	H21	0.965084

Total SCF energy

	Value	Units
Total Energy	-781.17549660	Eh
Nuclear Repulsion	658.56195907	Eh
Electronic Energy	-1439.73745567	Eh
One Electron Energy	-2409.71926043	Eh
Two Electron Energy	969.98180476	Eh
Potential Energy	-1557.76375062	Eh
Kinetic Energy	776.58825402	Eh
Virial Ratio	2.00590692

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.64123	-16.23744	-0.59621
y	1.43401	-1.79268	-0.35867
z	4.77804	-4.68504	0.09301
μ [Debye]			1.78427

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.1754966	Eh
Dispersion correction	-0.00823804	Eh
Final Single Point Energy	-781.11023662	Eh
Nuclear Repulsion	658.56195907	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.589982	-0.060524	-0.209676
F	-1.469495	-1.464557	-0.019768
F	-0.827424	0.304126	-1.336300
F	-2.934965	0.233828	-0.414718
O	-1.044276	0.654975	0.940159
H	-1.593005	0.509486	1.712700
H	2.028859	0.501343	0.621947
H	-0.152701	2.616072	1.704803
H	1.536542	-1.634595	1.024820
O	1.596760	-1.602205	-2.004595
H	0.683575	-1.322398	-2.124242
O	2.253875	0.961177	-1.158332
H	1.361863	1.301509	-1.272102
H	1.584623	-2.024333	-1.120413
H	2.189013	0.059753	-1.534691
O	0.507762	2.970617	2.306638
H	1.177145	2.279584	2.305503
O	1.662558	0.178643	1.468663
H	0.701034	0.299280	1.348950
O	1.250827	-2.468273	0.602915
H	0.295954	-2.355273	0.526127

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408455
B1	F2	1.421932
B1	F4	1.392000
B1	O5	1.460087
O5	H6	0.958692
H7	O18	0.977364
H8	O16	0.961311
H9	O20	0.977065
O10	H14	0.979856
O10	H11	0.962556
O12	H13	0.961486
O12	H15	0.978988
O16	H17	0.962082
O18	H19	0.976429
O20	H21	0.964597

Total SCF energy

	Value	Units
Total Energy	-781.17548905	Eh
Nuclear Repulsion	658.56784102	Eh
Electronic Energy	-1439.74333007	Eh
One Electron Energy	-2409.73002883	Eh
Two Electron Energy	969.98669875	Eh
Potential Energy	-1557.76784641	Eh
Kinetic Energy	776.59235736	Eh
Virial Ratio	2.00590159

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.62523	-16.22493	-0.59970
y	1.40221	-1.76247	-0.36026
z	4.75648	-4.66489	0.09158
μ [Debye]			1.79340

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17548905	Eh
Dispersion correction	-0.00823654	Eh
Final Single Point Energy	-781.11023167	Eh
Nuclear Repulsion	658.56784102	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.588808	-0.058505	-0.208251
F	-1.468273	-1.462523	-0.019244
F	-0.825646	0.307737	-1.333793
F	-2.933604	0.235451	-0.415094
O	-1.045881	0.656671	0.943243
H	-1.595425	0.508463	1.714812
H	2.027819	0.502214	0.620975
H	-0.154926	2.615302	1.706705
H	1.536930	-1.635334	1.024750
O	1.598450	-1.603617	-2.005575
H	0.685521	-1.323786	-2.125919
O	2.253380	0.960215	-1.159444
H	1.360609	1.298567	-1.274646
H	1.585080	-2.027601	-1.122231
H	2.190298	0.057899	-1.534021
O	0.506084	2.971024	2.307630
H	1.176693	2.281294	2.304574
O	1.661342	0.177464	1.467014
H	0.700007	0.302386	1.349735
O	1.252059	-2.468484	0.601613
H	0.296835	-2.356610	0.525542

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408330
B1	F2	1.421801
B1	F4	1.392002
B1	O5	1.460200
O5	H6	0.958792
H7	O18	0.977522
H8	O16	0.961553
H9	O20	0.976901
O10	H14	0.979917
O10	H11	0.962407
O12	H13	0.961662
O12	H15	0.979010
O16	H17	0.962005
O18	H19	0.976486
O20	H21	0.964757

Total SCF energy

	Value	Units
Total Energy	-781.17550055	Eh
Nuclear Repulsion	658.58063352	Eh
Electronic Energy	-1439.75613407	Eh
One Electron Energy	-2409.76077775	Eh
Two Electron Energy	970.00464368	Eh
Potential Energy	-1557.76668762	Eh
Kinetic Energy	776.59118707	Eh
Virial Ratio	2.00590312

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.61471	-16.21460	-0.59990
y	1.38182	-1.74672	-0.36490
z	4.74813	-4.65642	0.09171
μ [Debye]			1.79990

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17550055	Eh
Dispersion correction	-0.00823491	Eh
Final Single Point Energy	-781.11023186	Eh
Nuclear Repulsion	658.58063352	Eh

JOB |

Atomic coordinates [Å]

21
/6H2O/6Agua-BF3/acidity/gas CONF10_orca
B	-1.588808	-0.058505	-0.208251
F	-1.468273	-1.462523	-0.019244
F	-0.825646	0.307737	-1.333793
F	-2.933604	0.235451	-0.415094
O	-1.045881	0.656671	0.943243
H	-1.595425	0.508463	1.714812
H	2.027819	0.502214	0.620975
H	-0.154926	2.615302	1.706705
H	1.536930	-1.635334	1.024750
O	1.598450	-1.603617	-2.005575
H	0.685521	-1.323786	-2.125919
O	2.253380	0.960215	-1.159444
H	1.360609	1.298567	-1.274646
H	1.585080	-2.027601	-1.122231
H	2.190298	0.057899	-1.534021
O	0.506084	2.971024	2.307630
H	1.176693	2.281294	2.304574
O	1.661342	0.177464	1.467014
H	0.700007	0.302386	1.349735
O	1.252059	-2.468484	0.601613
H	0.296835	-2.356610	0.525542

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

MOLECULAR INFO


Multiplicity	1
Charge	-1

Bond distances

Atom1	Atom2	Distance
B1	F3	1.408330
B1	F2	1.421801
B1	F4	1.392002
B1	O5	1.460200
O5	H6	0.958792
H7	O18	0.977522
H8	O16	0.961553
H9	O20	0.976901
O10	H14	0.979917
O10	H11	0.962407
O12	H13	0.961662
O12	H15	0.979010
O16	H17	0.962005
O18	H19	0.976486
O20	H21	0.964757

Total SCF energy

	Value	Units
Total Energy	-781.17549883	Eh
Nuclear Repulsion	658.58063352	Eh
Electronic Energy	-1439.75613235	Eh
One Electron Energy	-2409.76061105	Eh
Two Electron Energy	970.00447870	Eh
Potential Energy	-1557.76657491	Eh
Kinetic Energy	776.59107608	Eh
Virial Ratio	2.00590326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


-1

Dipole moment

	NUC	ELEC	TOTAL
x	15.61471	-16.21460	-0.59989
y	1.38182	-1.74666	-0.36483
z	4.74813	-4.65640	0.09173
μ [Debye]			1.79982

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.17549883	Eh
Dispersion correction	-0.00823491	Eh
Final Single Point Energy	-781.11023014	Eh
Nuclear Repulsion	658.58063352	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