/6H2O/6Agua-BF3/gas CONF35

Title:	/6H2O/6Agua-BF3/gas CONF35_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498632
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.296326	0.388414	0.199756
F	0.480311	0.396026	1.360014
F	1.552259	1.699880	-0.174452
F	2.421540	-0.347504	0.424418
O	0.530435	-0.263049	-0.936162
H	0.436088	-1.284624	-0.855806
H	-0.377633	0.166012	-1.150625
H	0.196076	3.038745	-0.746535
H	-1.175837	0.083682	1.522051
H	-2.072530	-1.916241	1.214198
O	-1.706026	0.871668	-1.297433
H	-2.183367	0.716052	-0.471594
O	0.242219	-2.743132	-0.613297
H	-0.535993	-2.864759	-0.013495
H	-1.466050	1.825584	-1.309326
H	1.008517	-3.085781	-0.145999
O	-2.124895	-0.136743	1.458467
H	-2.533899	0.216940	2.251128
O	-0.605256	3.343405	-1.192362
H	-0.311113	3.660940	-2.048840
O	-1.906717	-2.842365	0.951514
H	-2.681887	-3.118424	0.457748

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	F3	1.387615
B1	F2	1.418498
B1	F4	1.363142
B1	O5	1.517005
O5	H7	1.026974
O5	H6	1.029065
H8	O19	0.966288
H9	O17	0.976392
H10	O21	0.976833
O11	H15	0.983710
O11	H12	0.966479
O13	H16	0.960723
O13	H14	0.990035
O17	H18	0.959525
O19	H20	0.959637
O21	H22	0.959636

Total SCF energy

	Value	Units
Total Energy	-781.69284814	Eh
Nuclear Repulsion	681.37552758	Eh
Electronic Energy	-1463.06837572	Eh
One Electron Energy	-2441.44334598	Eh
Two Electron Energy	978.37497026	Eh
Potential Energy	-1558.69767461	Eh
Kinetic Energy	777.00482647	Eh
Virial Ratio	2.00603345

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06258	14.26978	-1.79280
y	-4.63240	4.49252	-0.13988
z	-3.12226	3.30099	0.17874
μ [Debye]			4.59331

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69284814	Eh
Dispersion correction	-0.00844551	Eh
Final Single Point Energy	-781.62196755	Eh
Nuclear Repulsion	681.37552758	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.296055	0.387456	0.198250
F	0.479085	0.397171	1.357790
F	1.553937	1.698636	-0.177353
F	2.420503	-0.348887	0.424744
O	0.530604	-0.263825	-0.937486
H	0.436745	-1.285220	-0.856692
H	-0.378000	0.164232	-1.151405
H	0.197792	3.036397	-0.744537
H	-1.177692	0.087189	1.522990
H	-2.072184	-1.913100	1.209377
O	-1.706491	0.870988	-1.299029
H	-2.184991	0.714821	-0.473989
O	0.243479	-2.744192	-0.613435
H	-0.534340	-2.864318	-0.012886
H	-1.465947	1.824753	-1.307368
H	1.010987	-3.085150	-0.146978
O	-2.126756	-0.132684	1.458536
H	-2.536902	0.218431	2.251546
O	-0.604574	3.341750	-1.188021
H	-0.312531	3.661086	-2.044211
O	-1.905072	-2.840018	0.950728
H	-2.681141	-3.120794	0.462802

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	F3	1.388083
B1	F2	1.418474
B1	F4	1.363042
B1	O5	1.516568
O5	H7	1.026915
O5	H6	1.028876
H8	O19	0.966287
H9	O17	0.976330
H10	O21	0.976731
O11	H15	0.983666
O11	H12	0.966458
O13	H16	0.960678
O13	H14	0.989996
O17	H18	0.959357
O19	H20	0.959336
O21	H22	0.958744

Total SCF energy

	Value	Units
Total Energy	-781.69286819	Eh
Nuclear Repulsion	681.43895767	Eh
Electronic Energy	-1463.13182586	Eh
One Electron Energy	-2441.56958546	Eh
Two Electron Energy	978.43775960	Eh
Potential Energy	-1558.70119665	Eh
Kinetic Energy	777.00832846	Eh
Virial Ratio	2.00602894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06272	14.26740	-1.79532
y	-4.62996	4.48445	-0.14552
z	-3.10717	3.29038	0.18321
μ [Debye]			4.60193

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69286819	Eh
Dispersion correction	-0.0084466	Eh
Final Single Point Energy	-781.6219819	Eh
Nuclear Repulsion	681.43895767	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.295671	0.384860	0.194421
F	0.475990	0.399671	1.351822
F	1.559037	1.694933	-0.183959
F	2.417641	-0.353718	0.425395
O	0.530998	-0.265477	-0.941438
H	0.437299	-1.286598	-0.860542
H	-0.377806	0.161986	-1.155001
H	0.200697	3.028985	-0.738132
H	-1.183749	0.099031	1.522556
H	-2.070136	-1.906611	1.206123
O	-1.708047	0.867942	-1.301798
H	-2.187420	0.713916	-0.476824
O	0.247916	-2.746336	-0.614206
H	-0.531369	-2.865853	-0.015512
H	-1.464932	1.821207	-1.307452
H	1.016390	-3.083329	-0.146597
O	-2.131612	-0.124835	1.457055
H	-2.545603	0.222132	2.249773
O	-0.603880	3.337382	-1.175711
H	-0.316286	3.662773	-2.031017
O	-1.899303	-2.833317	0.950120
H	-2.678938	-3.124038	0.474312

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	F3	1.388821
B1	F2	1.418335
B1	F4	1.362961
B1	O5	1.515862
O5	H7	1.026771
O5	H6	1.028597
H8	O19	0.966400
H9	O17	0.976141
H10	O21	0.976476
O11	H15	0.983794
O11	H12	0.966491
O13	H16	0.960612
O13	H14	0.989951
O17	H18	0.959258
O19	H20	0.959238
O21	H22	0.958511

Total SCF energy

	Value	Units
Total Energy	-781.69291998	Eh
Nuclear Repulsion	681.64146248	Eh
Electronic Energy	-1463.33438246	Eh
One Electron Energy	-2441.98023252	Eh
Two Electron Energy	978.64585006	Eh
Potential Energy	-1558.70130478	Eh
Kinetic Energy	777.00838480	Eh
Virial Ratio	2.00602894

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06739	14.26246	-1.80493
y	-4.61369	4.46298	-0.15071
z	-3.07157	3.26451	0.19294
μ [Debye]			4.62979

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69291998	Eh
Dispersion correction	-0.00845002	Eh
Final Single Point Energy	-781.6219886	Eh
Nuclear Repulsion	681.64146248	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.295282	0.382606	0.190274
F	0.473355	0.401884	1.345775
F	1.562329	1.691282	-0.190862
F	2.415703	-0.357269	0.425279
O	0.531236	-0.268207	-0.945559
H	0.439516	-1.289450	-0.864214
H	-0.378675	0.157482	-1.157641
H	0.201829	3.022627	-0.731062
H	-1.188998	0.104377	1.521726
H	-2.067397	-1.900565	1.205174
O	-1.708215	0.866274	-1.304852
H	-2.189646	0.708577	-0.481641
O	0.250430	-2.748584	-0.615192
H	-0.526503	-2.863691	-0.012712
H	-1.464973	1.819632	-1.304086
H	1.020739	-3.081694	-0.147850
O	-2.136981	-0.117659	1.453714
H	-2.552749	0.228008	2.246130
O	-0.603709	3.334090	-1.164972
H	-0.317834	3.666965	-2.018188
O	-1.895276	-2.827729	0.951903
H	-2.676917	-3.124269	0.482260

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	F3	1.388961
B1	F2	1.418139
B1	F4	1.363079
B1	O5	1.515731
O5	H7	1.026707
O5	H6	1.028575
H8	O19	0.966529
H9	O17	0.976011
H10	O21	0.976425
O11	H15	0.983900
O11	H12	0.966603
O13	H16	0.960597
O13	H14	0.989877
O17	H18	0.959308
O19	H20	0.959431
O21	H22	0.958886

Total SCF energy

	Value	Units
Total Energy	-781.69297814	Eh
Nuclear Repulsion	681.81678173	Eh
Electronic Energy	-1463.50975987	Eh
One Electron Energy	-2442.33156967	Eh
Two Electron Energy	978.82180980	Eh
Potential Energy	-1558.70011629	Eh
Kinetic Energy	777.00713815	Eh
Virial Ratio	2.00603063

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06540	14.25830	-1.80710
y	-4.60011	4.44569	-0.15442
z	-3.02955	3.23633	0.20678
μ [Debye]			4.63989

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69297814	Eh
Dispersion correction	-0.00845466	Eh
Final Single Point Energy	-781.62199038	Eh
Nuclear Repulsion	681.81678173	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.295382	0.381146	0.187735
F	0.472594	0.402077	1.342420
F	1.564197	1.688910	-0.194030
F	2.414923	-0.359896	0.424159
O	0.531313	-0.269804	-0.948392
H	0.439545	-1.291205	-0.866840
H	-0.378420	0.156454	-1.160290
H	0.200734	3.020102	-0.725732
H	-1.192019	0.108508	1.519252
H	-2.066483	-1.898387	1.206593
O	-1.708040	0.865064	-1.306257
H	-2.189750	0.705350	-0.483577
O	0.251719	-2.749466	-0.615012
H	-0.524986	-2.863097	-0.011937
H	-1.465093	1.818480	-1.304062
H	1.021684	-3.080938	-0.145834
O	-2.139345	-0.116382	1.452467
H	-2.555852	0.233953	2.242442
O	-0.604777	3.332854	-1.158784
H	-0.318450	3.669792	-2.010201
O	-1.893324	-2.826028	0.955697
H	-2.673010	-3.122811	0.483596

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	F3	1.388615
B1	F2	1.417997
B1	F4	1.363236
B1	O5	1.516022
O5	H7	1.026748
O5	H6	1.028753
H8	O19	0.966538
H9	O17	0.975942
H10	O21	0.976448
O11	H15	0.983885
O11	H12	0.966621
O13	H16	0.960650
O13	H14	0.989890
O17	H18	0.959309
O19	H20	0.959386
O21	H22	0.958577

Total SCF energy

	Value	Units
Total Energy	-781.69299367	Eh
Nuclear Repulsion	681.89199771	Eh
Electronic Energy	-1463.58499139	Eh
One Electron Energy	-2442.47791874	Eh
Two Electron Energy	978.89292736	Eh
Potential Energy	-1558.70041878	Eh
Kinetic Energy	777.00742510	Eh
Virial Ratio	2.00603028

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06659	14.25866	-1.80793
y	-4.58111	4.43637	-0.14473
z	-3.01120	3.21710	0.20589
μ [Debye]			4.63970

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69299367	Eh
Dispersion correction	-0.00845712	Eh
Final Single Point Energy	-781.6219952	Eh
Nuclear Repulsion	681.89199771	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF35_orca
B	1.295382	0.381146	0.187735
F	0.472594	0.402077	1.342420
F	1.564197	1.688910	-0.194030
F	2.414923	-0.359896	0.424159
O	0.531313	-0.269804	-0.948392
H	0.439545	-1.291205	-0.866840
H	-0.378420	0.156454	-1.160290
H	0.200734	3.020102	-0.725732
H	-1.192019	0.108508	1.519252
H	-2.066483	-1.898387	1.206593
O	-1.708040	0.865064	-1.306257
H	-2.189750	0.705350	-0.483577
O	0.251719	-2.749466	-0.615012
H	-0.524986	-2.863097	-0.011937
H	-1.465093	1.818480	-1.304062
H	1.021684	-3.080938	-0.145834
O	-2.139345	-0.116382	1.452467
H	-2.555852	0.233953	2.242442
O	-0.604777	3.332854	-1.158784
H	-0.318450	3.669792	-2.010201
O	-1.893324	-2.826028	0.955697
H	-2.673010	-3.122811	0.483596

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	F3	1.388615
B1	F2	1.417997
B1	F4	1.363236
B1	O5	1.516022
O5	H7	1.026748
O5	H6	1.028753
H8	O19	0.966538
H9	O17	0.975942
H10	O21	0.976448
O11	H15	0.983885
O11	H12	0.966621
O13	H16	0.960650
O13	H14	0.989890
O17	H18	0.959309
O19	H20	0.959386
O21	H22	0.958577

Total SCF energy

	Value	Units
Total Energy	-781.69299273	Eh
Nuclear Repulsion	681.89199771	Eh
Electronic Energy	-1463.58499044	Eh
One Electron Energy	-2442.47788148	Eh
Two Electron Energy	978.89289103	Eh
Potential Energy	-1558.70035948	Eh
Kinetic Energy	777.00736675	Eh
Virial Ratio	2.00603035

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.06659	14.25870	-1.80789
y	-4.58111	4.43630	-0.14481
z	-3.01120	3.21715	0.20594
μ [Debye]			4.63964

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.69299273	Eh
Dispersion correction	-0.00845712	Eh
Final Single Point Energy	-781.62199425	Eh
Nuclear Repulsion	681.89199771	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