/5H2O/5H2O-BF3/gas CONF30

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF30_orca
H	1.804859	-0.092637	0.362010
O	-0.371105	1.642829	1.545428
H	-1.218831	1.220136	1.809517
O	-2.580545	0.098748	1.897884
H	-2.279633	-0.588634	1.288636
H	-0.586885	2.194594	0.762123
H	-2.661317	-0.337152	2.748500
O	0.863684	-0.268126	0.627270
H	0.381567	0.585032	1.053025
O	-0.949404	2.662213	-0.917229
H	-0.785020	1.806258	-1.332304
H	-1.877671	2.846992	-1.072137
O	3.310032	-0.088674	-0.349522
H	3.335537	-0.997218	-0.665676
H	3.305090	0.452764	-1.142247
B	0.090295	-1.054343	-0.423012
F	-0.982057	-1.656504	0.224404
F	-0.381444	-0.164207	-1.397675
F	0.960850	-1.969080	-0.963750

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	0.993463
O2	H3	0.983388
O2	H6	0.982126
O4	H7	0.959208
O4	H5	0.966553
O8	B16	1.522945
O8	H9	1.068449
O10	H11	0.965385
O10	H12	0.959072
O13	H15	0.959996
O13	H14	0.962318
B16	F18	1.401730
B16	F19	1.373684
B16	F17	1.389850

Total SCF energy

	Value	Units
Total Energy	-705.39997414	Eh
Nuclear Repulsion	561.73978294	Eh
Electronic Energy	-1267.13975708	Eh
One Electron Energy	-2097.61375792	Eh
Two Electron Energy	830.47400084	Eh
Potential Energy	-1406.58535126	Eh
Kinetic Energy	701.18537712	Eh
Virial Ratio	2.00601067

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12879	0.22973	0.10093
y	11.45136	-10.80896	0.64239
z	5.78478	-5.82757	-0.04280
μ [Debye]			1.65645

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39997414	Eh
Dispersion correction	-0.00680593	Eh
Final Single Point Energy	-705.33938118	Eh
Nuclear Repulsion	561.73978294	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF30_orca
H	1.803608	-0.092456	0.361896
O	-0.371236	1.642974	1.544507
H	-1.218723	1.219631	1.808215
O	-2.580645	0.098972	1.898868
H	-2.277665	-0.586591	1.288575
H	-0.586583	2.195012	0.761249
H	-2.659861	-0.337746	2.749042
O	0.862904	-0.268776	0.627722
H	0.380284	0.582664	1.055839
O	-0.948915	2.661300	-0.917957
H	-0.786149	1.805242	-1.333468
H	-1.876786	2.848025	-1.072969
O	3.309984	-0.089953	-0.348472
H	3.334500	-0.997452	-0.669481
H	3.307406	0.456467	-1.139027
B	0.089453	-1.054134	-0.422866
F	-0.981734	-1.657296	0.224267
F	-0.382568	-0.163853	-1.397122
F	0.960718	-1.969031	-0.963578

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	0.993316
O2	H3	0.983359
O2	H6	0.982147
O4	H7	0.959059
O4	H5	0.966567
O8	B16	1.522744
O8	H9	1.068249
O10	H11	0.965390
O10	H12	0.959083
O13	H15	0.961020
O13	H14	0.962913
B16	F18	1.401634
B16	F19	1.374230
B16	F17	1.389254

Total SCF energy

	Value	Units
Total Energy	-705.39998401	Eh
Nuclear Repulsion	561.76137215	Eh
Electronic Energy	-1267.16135616	Eh
One Electron Energy	-2097.65744551	Eh
Two Electron Energy	830.49608935	Eh
Potential Energy	-1406.58391891	Eh
Kinetic Energy	701.18393489	Eh
Virial Ratio	2.00601276

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12385	0.22547	0.10162
y	11.45560	-10.80731	0.64829
z	5.78173	-5.82651	-0.04477
μ [Debye]			1.67181

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39998401	Eh
Dispersion correction	-0.00680656	Eh
Final Single Point Energy	-705.33936615	Eh
Nuclear Repulsion	561.76137215	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF30_orca
H	1.803586	-0.094429	0.362711
O	-0.371550	1.642778	1.544640
H	-1.219247	1.219987	1.808582
O	-2.579555	0.098656	1.899310
H	-2.278088	-0.587194	1.288659
H	-0.586497	2.194998	0.761390
H	-2.658794	-0.337885	2.749552
O	0.862392	-0.268965	0.627780
H	0.380544	0.584169	1.053067
O	-0.948574	2.661107	-0.918071
H	-0.786313	1.804785	-1.333298
H	-1.876141	2.848760	-1.073745
O	3.309959	-0.090054	-0.347952
H	3.332701	-0.996683	-0.671840
H	3.308944	0.458983	-1.136810
B	0.088983	-1.054455	-0.422623
F	-0.982636	-1.656745	0.223996
F	-0.381942	-0.164474	-1.397594
F	0.960208	-1.970336	-0.962510

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	0.993263
O2	H3	0.983366
O2	H6	0.982156
O4	H7	0.959040
O4	H5	0.966523
O8	B16	1.522663
O8	H9	1.068122
O10	H11	0.965417
O10	H12	0.959077
O13	H15	0.961114
O13	H14	0.963014
B16	F18	1.401572
B16	F19	1.374536
B16	F17	1.388970

Total SCF energy

	Value	Units
Total Energy	-705.39999848	Eh
Nuclear Repulsion	561.77269545	Eh
Electronic Energy	-1267.17269393	Eh
One Electron Energy	-2097.68050821	Eh
Two Electron Energy	830.50781428	Eh
Potential Energy	-1406.58375226	Eh
Kinetic Energy	701.18375378	Eh
Virial Ratio	2.00601304

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12175	0.22185	0.10010
y	11.46123	-10.80937	0.65186
z	5.77887	-5.82535	-0.04648
μ [Debye]			1.68047

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39999848	Eh
Dispersion correction	-0.00680648	Eh
Final Single Point Energy	-705.33936909	Eh
Nuclear Repulsion	561.77269545	Eh

JOB |

Atomic coordinates [Å]

19
/5H2O/5H2O-BF3/gas CONF30_orca
H	1.803586	-0.094429	0.362711
O	-0.371550	1.642778	1.544640
H	-1.219247	1.219987	1.808582
O	-2.579555	0.098656	1.899310
H	-2.278088	-0.587194	1.288659
H	-0.586497	2.194998	0.761390
H	-2.658794	-0.337885	2.749552
O	0.862392	-0.268965	0.627780
H	0.380544	0.584169	1.053067
O	-0.948574	2.661107	-0.918071
H	-0.786313	1.804785	-1.333298
H	-1.876141	2.848760	-1.073745
O	3.309959	-0.090054	-0.347952
H	3.332701	-0.996683	-0.671840
H	3.308944	0.458983	-1.136810
B	0.088983	-1.054455	-0.422623
F	-0.982636	-1.656745	0.223996
F	-0.381942	-0.164474	-1.397594
F	0.960208	-1.970336	-0.962510

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	0.993263
O2	H3	0.983366
O2	H6	0.982156
O4	H7	0.959040
O4	H5	0.966523
O8	B16	1.522663
O8	H9	1.068122
O10	H11	0.965417
O10	H12	0.959077
O13	H15	0.961114
O13	H14	0.963014
B16	F18	1.401572
B16	F19	1.374536
B16	F17	1.388970

Total SCF energy

	Value	Units
Total Energy	-705.39999523	Eh
Nuclear Repulsion	561.77269545	Eh
Electronic Energy	-1267.17269068	Eh
One Electron Energy	-2097.68035117	Eh
Two Electron Energy	830.50766049	Eh
Potential Energy	-1406.58355405	Eh
Kinetic Energy	701.18355882	Eh
Virial Ratio	2.00601331

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.12175	0.22190	0.10014
y	11.46123	-10.80941	0.65182
z	5.77887	-5.82529	-0.04642
μ [Debye]			1.68039

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-705.39999523	Eh
Dispersion correction	-0.00680648	Eh
Final Single Point Energy	-705.33936584	Eh
Nuclear Repulsion	561.77269545	Eh

Report data

This HTML file

Title:	/5H2O/5H2O-BF3/gas CONF30_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/495543
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