/5H2O/5H2O-BF3/gas CONF24

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF24_orca
H	1.337683	-0.372105	0.286338
O	1.081502	2.630389	-0.328188
H	0.336402	2.974471	-0.877957
O	0.907541	-3.496083	0.753870
H	0.442898	-3.889883	1.494882
H	0.984519	3.043487	0.533105
H	0.221626	-3.058640	0.230583
O	0.657728	0.121695	-0.291293
H	0.859605	1.122295	-0.290181
O	-1.124998	3.194132	-1.713285
H	-1.032636	3.152100	-2.667403
H	-1.557769	2.367756	-1.459684
O	2.225307	-1.201512	1.225440
H	2.025523	-0.965642	2.134950
H	1.887247	-2.121201	1.109679
B	-0.793279	-0.260987	0.009827
F	-0.927393	-1.607256	-0.315101
F	-1.048868	-0.040714	1.343911
F	-1.597279	0.527632	-0.805745

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019723
O2	H6	0.960146
O2	H3	0.987832
O4	H5	0.959203
O4	H7	0.967298
O8	H9	1.020762
O8	B16	1.530536
O10	H12	0.966696
O10	H11	0.959499
O13	H14	0.960602
O13	H15	0.986668
B16	F19	1.390501
B16	F17	1.391404
B16	F18	1.376091

Total SCF energy

	Value	Units
Total Energy	-705.40220131	Eh
Nuclear Repulsion	553.54813747	Eh
Electronic Energy	-1258.95033877	Eh
One Electron Energy	-2081.22220464	Eh
Two Electron Energy	822.27186587	Eh
Potential Energy	-1406.59225057	Eh
Kinetic Energy	701.19004926	Eh
Virial Ratio	2.00600715

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54211	-9.12953	0.41258
y	3.43685	-3.02789	0.40896
z	0.27489	0.32183	0.59672
μ [Debye]			2.11679

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40220131	Eh
Dispersion correction	-0.00662048	Eh
Final Single Point Energy	-705.34118496	Eh
Nuclear Repulsion	553.54813747	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF24_orca
H	1.337331	-0.371996	0.286576
O	1.080345	2.630457	-0.325869
H	0.338008	2.973538	-0.880163
O	0.907922	-3.497067	0.753325
H	0.444187	-3.892780	1.493835
H	0.979545	3.044507	0.534454
H	0.221405	-3.059005	0.231546
O	0.657914	0.121570	-0.291932
H	0.860283	1.122053	-0.291915
O	-1.124982	3.194287	-1.713948
H	-1.030493	3.150734	-2.667703
H	-1.558691	2.368379	-1.460189
O	2.224738	-1.201741	1.225355
H	2.027663	-0.967216	2.135518
H	1.887062	-2.121476	1.108710
B	-0.793278	-0.259570	0.010401
F	-0.928352	-1.605992	-0.312849
F	-1.048073	-0.037350	1.344242
F	-1.597172	0.528602	-0.805647

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019748
O2	H6	0.960080
O2	H3	0.987933
O4	H5	0.959163
O4	H7	0.967190
O8	H9	1.020745
O8	B16	1.530566
O10	H12	0.966758
O10	H11	0.959413
O13	H14	0.960332
O13	H15	0.986683
B16	F19	1.390466
B16	F17	1.391254
B16	F18	1.376021

Total SCF energy

	Value	Units
Total Energy	-705.40220551	Eh
Nuclear Repulsion	553.55371948	Eh
Electronic Energy	-1258.95592499	Eh
One Electron Energy	-2081.23620485	Eh
Two Electron Energy	822.28027987	Eh
Potential Energy	-1406.59277027	Eh
Kinetic Energy	701.19056477	Eh
Virial Ratio	2.00600641

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54396	-9.12859	0.41537
y	3.42137	-3.01751	0.40386
z	0.26632	0.32745	0.59377
μ [Debye]			2.10862

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40220551	Eh
Dispersion correction	-0.00662007	Eh
Final Single Point Energy	-705.34119589	Eh
Nuclear Repulsion	553.55371948	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF24_orca
H	1.336810	-0.371779	0.286899
O	1.079108	2.631170	-0.325148
H	0.336364	2.974144	-0.878777
O	0.908345	-3.498208	0.752125
H	0.446043	-3.896233	1.492281
H	0.978172	3.044407	0.535519
H	0.220745	-3.059938	0.232062
O	0.657931	0.122074	-0.292042
H	0.859789	1.122607	-0.290365
O	-1.124500	3.194387	-1.716789
H	-1.028541	3.147665	-2.670210
H	-1.558888	2.369406	-1.461043
O	2.224269	-1.202401	1.224835
H	2.030474	-0.968196	2.135673
H	1.886604	-2.122139	1.108596
B	-0.793385	-0.258052	0.011201
F	-0.929275	-1.604551	-0.310838
F	-1.047484	-0.034358	1.344874
F	-1.597215	0.529928	-0.805098

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019775
O2	H6	0.960052
O2	H3	0.987828
O4	H5	0.959155
O4	H7	0.967130
O8	H9	1.020694
O8	B16	1.530611
O10	H12	0.966795
O10	H11	0.959376
O13	H14	0.960226
O13	H15	0.986634
B16	F19	1.390467
B16	F17	1.391127
B16	F18	1.375968

Total SCF energy

	Value	Units
Total Energy	-705.40219874	Eh
Nuclear Repulsion	553.53166403	Eh
Electronic Energy	-1258.93386277	Eh
One Electron Energy	-2081.19368412	Eh
Two Electron Energy	822.25982134	Eh
Potential Energy	-1406.59396424	Eh
Kinetic Energy	701.19176550	Eh
Virial Ratio	2.00600468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54630	-9.12839	0.41792
y	3.40433	-3.00745	0.39688
z	0.26245	0.33607	0.59851
μ [Debye]			2.11196

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40219874	Eh
Dispersion correction	-0.00661891	Eh
Final Single Point Energy	-705.34119711	Eh
Nuclear Repulsion	553.53166403	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF24_orca
H	1.336810	-0.371779	0.286899
O	1.079108	2.631170	-0.325148
H	0.336364	2.974144	-0.878777
O	0.908345	-3.498208	0.752125
H	0.446043	-3.896233	1.492281
H	0.978172	3.044407	0.535519
H	0.220745	-3.059938	0.232062
O	0.657931	0.122074	-0.292042
H	0.859789	1.122607	-0.290365
O	-1.124500	3.194387	-1.716789
H	-1.028541	3.147665	-2.670210
H	-1.558888	2.369406	-1.461043
O	2.224269	-1.202401	1.224835
H	2.030474	-0.968196	2.135673
H	1.886604	-2.122139	1.108596
B	-0.793385	-0.258052	0.011201
F	-0.929275	-1.604551	-0.310838
F	-1.047484	-0.034358	1.344874
F	-1.597215	0.529928	-0.805098

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

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
H1	O8	1.019775
O2	H6	0.960052
O2	H3	0.987828
O4	H5	0.959155
O4	H7	0.967130
O8	H9	1.020694
O8	B16	1.530611
O10	H12	0.966795
O10	H11	0.959376
O13	H14	0.960226
O13	H15	0.986634
B16	F19	1.390467
B16	F17	1.391127
B16	F18	1.375968

Total SCF energy

	Value	Units
Total Energy	-705.40220085	Eh
Nuclear Repulsion	553.53166403	Eh
Electronic Energy	-1258.93386488	Eh
One Electron Energy	-2081.19381401	Eh
Two Electron Energy	822.25994913	Eh
Potential Energy	-1406.59410195	Eh
Kinetic Energy	701.19190111	Eh
Virial Ratio	2.00600449

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	9.54630	-9.12840	0.41791
y	3.40433	-3.00747	0.39686
z	0.26245	0.33601	0.59845
μ [Debye]			2.11182

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.40220085	Eh
Dispersion correction	-0.00661891	Eh
Final Single Point Energy	-705.34119921	Eh
Nuclear Repulsion	553.53166403	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF24_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495533
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H10BF3O5
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