/6H2O/6Agua-BF3/gas CONF66

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF66_orca
B	0.848012	0.350920	0.351611
F	1.930485	-0.002753	1.125903
F	-0.334537	0.228479	1.119539
F	0.949487	1.616169	-0.174297
O	0.771654	-0.618782	-0.814344
H	0.678947	-1.601164	-0.576227
H	0.140572	-0.362081	-1.591551
H	-2.062965	2.266910	-1.079332
H	-1.885682	1.368366	0.889877
H	1.721699	-1.944957	2.439849
O	-0.791945	0.023532	-2.663796
H	-1.139156	0.934482	-2.432411
O	0.541674	-3.060380	-0.086663
H	-0.321080	-3.458302	-0.220990
H	-0.364957	0.105613	-3.519461
H	0.672022	-2.994941	0.887535
O	-2.659585	1.805233	0.511104
H	-3.341248	1.132165	0.477232
O	-1.551246	2.398612	-1.906810
H	-0.730565	2.804441	-1.611447
O	0.903888	-2.447459	2.519615
H	0.240168	-1.763348	2.650296

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	1.377084
B1	F4	1.373947
B1	O5	1.518421
B1	F3	1.415319
O5	H7	1.033543
O5	H6	1.015071
H8	O19	0.981795
H9	O17	0.966047
H10	O21	0.963164
O11	H12	1.001960
O11	H15	0.959801
O13	H16	0.985056
O13	H14	0.959547
O17	H18	0.958557
O19	H20	0.962005
O21	H22	0.962086

Total SCF energy

	Value	Units
Total Energy	-781.68674331	Eh
Nuclear Repulsion	675.02063910	Eh
Electronic Energy	-1456.70738241	Eh
One Electron Energy	-2428.75453693	Eh
Two Electron Energy	972.04715452	Eh
Potential Energy	-1558.69697964	Eh
Kinetic Energy	777.01023633	Eh
Virial Ratio	2.00601859

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32712	8.26845	-1.05867
y	-5.51137	4.43821	-1.07317
z	-5.69651	5.27374	-0.42277
μ [Debye]			3.97952

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68674331	Eh
Dispersion correction	-0.00812167	Eh
Final Single Point Energy	-781.61989173	Eh
Nuclear Repulsion	675.0206391	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF66_orca
B	0.847800	0.350731	0.351378
F	1.930643	-0.003096	1.125197
F	-0.334919	0.227292	1.119357
F	0.948633	1.616344	-0.173665
O	0.772090	-0.618382	-0.815193
H	0.681362	-1.600918	-0.577172
H	0.139696	-0.362890	-1.591587
H	-2.062328	2.268129	-1.079423
H	-1.885410	1.369141	0.890568
H	1.719593	-1.946519	2.441994
O	-0.793547	0.023093	-2.662886
H	-1.140379	0.934290	-2.431868
O	0.543310	-3.059479	-0.087210
H	-0.318328	-3.459533	-0.220388
H	-0.367543	0.104535	-3.519200
H	0.676074	-2.995141	0.886616
O	-2.659022	1.806451	0.511404
H	-3.340995	1.133422	0.476510
O	-1.550424	2.398962	-1.906712
H	-0.729960	2.803858	-1.611313
O	0.900803	-2.447426	2.519311
H	0.238495	-1.762114	2.649519

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	1.377149
B1	F4	1.373905
B1	O5	1.518486
B1	F3	1.415575
O5	H7	1.033434
O5	H6	1.015019
H8	O19	0.981616
H9	O17	0.966168
H10	O21	0.962966
O11	H12	1.001969
O11	H15	0.959888
O13	H16	0.984938
O13	H14	0.959270
O17	H18	0.958787
O19	H20	0.961438
O21	H22	0.961904

Total SCF energy

	Value	Units
Total Energy	-781.68675212	Eh
Nuclear Repulsion	675.05663807	Eh
Electronic Energy	-1456.74339018	Eh
One Electron Energy	-2428.82923398	Eh
Two Electron Energy	972.08584379	Eh
Potential Energy	-1558.69824230	Eh
Kinetic Energy	777.01149018	Eh
Virial Ratio	2.00601698

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32184	8.26695	-1.05489
y	-5.51128	4.43478	-1.07650
z	-5.69470	5.27279	-0.42191
μ [Debye]			3.97826

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68675212	Eh
Dispersion correction	-0.00812232	Eh
Final Single Point Energy	-781.6199096	Eh
Nuclear Repulsion	675.05663807	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF66_orca
B	0.847815	0.350288	0.351150
F	1.930622	-0.004262	1.124760
F	-0.335290	0.226215	1.118936
F	0.948544	1.616373	-0.172623
O	0.772438	-0.618001	-0.816208
H	0.682509	-1.600579	-0.578057
H	0.138643	-0.363109	-1.591577
H	-2.061291	2.269770	-1.079307
H	-1.885095	1.370538	0.891037
H	1.717601	-1.946968	2.445815
O	-0.796553	0.022073	-2.661473
H	-1.141883	0.934009	-2.431003
O	0.547804	-3.059010	-0.087371
H	-0.311540	-3.462495	-0.223879
H	-0.372064	0.102161	-3.518721
H	0.675978	-2.993321	0.886824
O	-2.658530	1.808453	0.512038
H	-3.340573	1.135394	0.475775
O	-1.549451	2.399581	-1.906621
H	-0.728518	2.802936	-1.611395
O	0.898513	-2.447503	2.520322
H	0.235960	-1.761792	2.646819

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	1.377189
B1	F4	1.373847
B1	O5	1.518549
B1	F3	1.415848
O5	H7	1.033375
O5	H6	1.015019
H8	O19	0.981468
H9	O17	0.966236
H10	O21	0.962804
O11	H12	1.001996
O11	H15	0.959937
O13	H16	0.984784
O13	H14	0.959118
O17	H18	0.958909
O19	H20	0.961137
O21	H22	0.961861

Total SCF energy

	Value	Units
Total Energy	-781.68674820	Eh
Nuclear Repulsion	675.05277980	Eh
Electronic Energy	-1456.73952800	Eh
One Electron Energy	-2428.81908019	Eh
Two Electron Energy	972.07955219	Eh
Potential Energy	-1558.69973435	Eh
Kinetic Energy	777.01298616	Eh
Virial Ratio	2.00601504

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32220	8.26637	-1.05584
y	-5.50821	4.42998	-1.07823
z	-5.69784	5.27095	-0.42688
μ [Debye]			3.98633

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6867482	Eh
Dispersion correction	-0.00812274	Eh
Final Single Point Energy	-781.61991259	Eh
Nuclear Repulsion	675.0527798	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF66_orca
B	0.847815	0.350288	0.351150
F	1.930622	-0.004262	1.124760
F	-0.335290	0.226215	1.118936
F	0.948544	1.616373	-0.172623
O	0.772438	-0.618001	-0.816208
H	0.682509	-1.600579	-0.578057
H	0.138643	-0.363109	-1.591577
H	-2.061291	2.269770	-1.079307
H	-1.885095	1.370538	0.891037
H	1.717601	-1.946968	2.445815
O	-0.796553	0.022073	-2.661473
H	-1.141883	0.934009	-2.431003
O	0.547804	-3.059010	-0.087371
H	-0.311540	-3.462495	-0.223879
H	-0.372064	0.102161	-3.518721
H	0.675978	-2.993321	0.886824
O	-2.658530	1.808453	0.512038
H	-3.340573	1.135394	0.475775
O	-1.549451	2.399581	-1.906621
H	-0.728518	2.802936	-1.611395
O	0.898513	-2.447503	2.520322
H	0.235960	-1.761792	2.646819

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	1.377189
B1	F4	1.373847
B1	O5	1.518549
B1	F3	1.415848
O5	H7	1.033375
O5	H6	1.015019
H8	O19	0.981468
H9	O17	0.966236
H10	O21	0.962804
O11	H12	1.001996
O11	H15	0.959937
O13	H16	0.984784
O13	H14	0.959118
O17	H18	0.958909
O19	H20	0.961137
O21	H22	0.961861

Total SCF energy

	Value	Units
Total Energy	-781.68674910	Eh
Nuclear Repulsion	675.05277980	Eh
Electronic Energy	-1456.73952890	Eh
One Electron Energy	-2428.81910652	Eh
Two Electron Energy	972.07957762	Eh
Potential Energy	-1558.69978404	Eh
Kinetic Energy	777.01303494	Eh
Virial Ratio	2.00601498

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-9.32220	8.26640	-1.05580
y	-5.50821	4.43000	-1.07821
z	-5.69784	5.27102	-0.42682
μ [Debye]			3.98620

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6867491	Eh
Dispersion correction	-0.00812274	Eh
Final Single Point Energy	-781.61991349	Eh
Nuclear Repulsion	675.0527798	Eh

Report data

This HTML file

Title:	/6H2O/6Agua-BF3/gas CONF66_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498676
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