/6H2O/6Agua-BF3/gas CONF13

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF13_orca
B	0.842191	0.387000	0.384683
F	2.012277	-0.052878	0.972207
F	-0.214903	0.303010	1.310486
F	0.955656	1.688983	-0.084067
O	0.551353	-0.503074	-0.795116
H	0.600894	-1.498054	-0.594738
H	-0.297762	-0.254647	-1.379135
H	0.205296	2.842753	-3.153899
H	-2.162651	0.620001	0.738427
H	0.098558	-1.992212	2.759663
O	-1.422944	0.198339	-2.098479
H	-2.120469	0.342566	-1.424167
O	0.702121	-2.966253	-0.131229
H	1.519620	-3.381422	-0.415255
H	-1.172463	1.096480	-2.403274
H	0.749964	-2.913565	0.850949
O	-2.899218	0.774953	0.135514
H	-3.072708	1.717056	0.186323
O	-0.418049	2.716245	-2.436676
H	0.120866	2.629507	-1.641033
O	0.924858	-2.415183	2.510137
H	1.536965	-1.678324	2.401108

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	1.381223
B1	F4	1.388438
B1	O5	1.506235
B1	F3	1.407698
O5	H6	1.016165
O5	H7	1.060090
H8	O19	0.958630
H9	O17	0.964388
H10	O21	0.961218
O11	H12	0.980836
O11	H15	0.980968
O13	H16	0.984753
O13	H14	0.959865
O17	H18	0.959291
O19	H20	0.964884
O21	H22	0.964118

Total SCF energy

	Value	Units
Total Energy	-781.68937262	Eh
Nuclear Repulsion	678.73758695	Eh
Electronic Energy	-1460.42695957	Eh
One Electron Energy	-2436.14132097	Eh
Two Electron Energy	975.71436140	Eh
Potential Energy	-1558.69125128	Eh
Kinetic Energy	777.00187865	Eh
Virial Ratio	2.00603280

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70031	7.79856	0.09825
y	-4.59054	4.77332	0.18278
z	-6.04920	5.79395	-0.25525
μ [Debye]			0.83615

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68937262	Eh
Dispersion correction	-0.00829301	Eh
Final Single Point Energy	-781.6206704	Eh
Nuclear Repulsion	678.73758695	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF13_orca
B	0.842700	0.387482	0.384362
F	2.013919	-0.051036	0.970712
F	-0.213851	0.302217	1.311053
F	0.954922	1.689822	-0.083996
O	0.551242	-0.502730	-0.795267
H	0.600254	-1.497720	-0.594764
H	-0.299034	-0.254442	-1.377271
H	0.207782	2.842575	-3.154637
H	-2.161956	0.617660	0.736500
H	0.099499	-1.992306	2.759485
O	-1.421900	0.198794	-2.099749
H	-2.118896	0.340147	-1.424085
O	0.700189	-2.965802	-0.131072
H	1.516467	-3.383052	-0.415170
H	-1.171536	1.098085	-2.401195
H	0.748309	-2.912364	0.851055
O	-2.899678	0.773411	0.134766
H	-3.074481	1.715220	0.188509
O	-0.417481	2.718561	-2.438024
H	0.119972	2.629252	-1.641022
O	0.925829	-2.414844	2.510438
H	1.537186	-1.677667	2.401793

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	1.381252
B1	F4	1.388540
B1	O5	1.506303
B1	F3	1.407951
O5	H6	1.016174
O5	H7	1.059880
H8	O19	0.959097
H9	O17	0.964664
H10	O21	0.960929
O11	H12	0.980972
O11	H15	0.980957
O13	H16	0.984756
O13	H14	0.959749
O17	H18	0.959400
O19	H20	0.965424
O21	H22	0.963842

Total SCF energy

	Value	Units
Total Energy	-781.68932780	Eh
Nuclear Repulsion	678.65982020	Eh
Electronic Energy	-1460.34914800	Eh
One Electron Energy	-2435.97784970	Eh
Two Electron Energy	975.62870171	Eh
Potential Energy	-1558.68951561	Eh
Kinetic Energy	777.00018781	Eh
Virial Ratio	2.00603493

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70674	7.80292	0.09619
y	-4.60037	4.77531	0.17494
z	-6.04138	5.79359	-0.24779
μ [Debye]			0.80881

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6893278	Eh
Dispersion correction	-0.00829277	Eh
Final Single Point Energy	-781.62065127	Eh
Nuclear Repulsion	678.6598202	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF13_orca
B	0.842947	0.387700	0.384307
F	2.014364	-0.050212	0.970640
F	-0.214111	0.301682	1.310593
F	0.954727	1.690158	-0.083959
O	0.552000	-0.502494	-0.795447
H	0.599477	-1.497554	-0.594818
H	-0.296907	-0.253282	-1.378939
H	0.208789	2.841992	-3.154612
H	-2.161327	0.616061	0.737099
H	0.100296	-1.991239	2.760077
O	-1.421520	0.199273	-2.099615
H	-2.119015	0.341682	-1.424664
O	0.697963	-2.965383	-0.130513
H	1.512816	-3.384513	-0.415872
H	-1.170982	1.098059	-2.402538
H	0.747874	-2.911633	0.851480
O	-2.899140	0.770697	0.135154
H	-3.076360	1.712045	0.189946
O	-0.416885	2.718715	-2.438074
H	0.120293	2.630524	-1.640644
O	0.926307	-2.414015	2.510594
H	1.537861	-1.677013	2.402218

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	1.381221
B1	F4	1.388584
B1	O5	1.506292
B1	F3	1.408111
O5	H6	1.016194
O5	H7	1.059817
H8	O19	0.959214
H9	O17	0.964685
H10	O21	0.960872
O11	H12	0.980989
O11	H15	0.980993
O13	H16	0.984729
O13	H14	0.959732
O17	H18	0.959450
O19	H20	0.965522
O21	H22	0.963803

Total SCF energy

	Value	Units
Total Energy	-781.68933739	Eh
Nuclear Repulsion	678.68357423	Eh
Electronic Energy	-1460.37291162	Eh
One Electron Energy	-2436.03023527	Eh
Two Electron Energy	975.65732365	Eh
Potential Energy	-1558.68830485	Eh
Kinetic Energy	776.99896746	Eh
Virial Ratio	2.00603652

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70806	7.80382	0.09575
y	-4.60156	4.77663	0.17507
z	-6.04155	5.79294	-0.24861
μ [Debye]			0.81029

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68933739	Eh
Dispersion correction	-0.00829247	Eh
Final Single Point Energy	-781.62065349	Eh
Nuclear Repulsion	678.68357423	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF13_orca
B	0.842947	0.387700	0.384307
F	2.014364	-0.050212	0.970640
F	-0.214111	0.301682	1.310593
F	0.954727	1.690158	-0.083959
O	0.552000	-0.502494	-0.795447
H	0.599477	-1.497554	-0.594818
H	-0.296907	-0.253282	-1.378939
H	0.208789	2.841992	-3.154612
H	-2.161327	0.616061	0.737099
H	0.100296	-1.991239	2.760077
O	-1.421520	0.199273	-2.099615
H	-2.119015	0.341682	-1.424664
O	0.697963	-2.965383	-0.130513
H	1.512816	-3.384513	-0.415872
H	-1.170982	1.098059	-2.402538
H	0.747874	-2.911633	0.851480
O	-2.899140	0.770697	0.135154
H	-3.076360	1.712045	0.189946
O	-0.416885	2.718715	-2.438074
H	0.120293	2.630524	-1.640644
O	0.926307	-2.414015	2.510594
H	1.537861	-1.677013	2.402218

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	1.381221
B1	F4	1.388584
B1	O5	1.506292
B1	F3	1.408111
O5	H6	1.016194
O5	H7	1.059817
H8	O19	0.959214
H9	O17	0.964685
H10	O21	0.960872
O11	H12	0.980989
O11	H15	0.980993
O13	H16	0.984729
O13	H14	0.959732
O17	H18	0.959450
O19	H20	0.965522
O21	H22	0.963803

Total SCF energy

	Value	Units
Total Energy	-781.68933437	Eh
Nuclear Repulsion	678.68357423	Eh
Electronic Energy	-1460.37290861	Eh
One Electron Energy	-2436.02992569	Eh
Two Electron Energy	975.65701708	Eh
Potential Energy	-1558.68809357	Eh
Kinetic Energy	776.99875919	Eh
Virial Ratio	2.00603679

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-7.70806	7.80377	0.09571
y	-4.60156	4.77661	0.17505
z	-6.04155	5.79297	-0.24858
μ [Debye]			0.81018

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68933437	Eh
Dispersion correction	-0.00829247	Eh
Final Single Point Energy	-781.62065047	Eh
Nuclear Repulsion	678.68357423	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF13_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498592
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 )

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