/6H2O/6Agua-BF3/gas CONF40

Title:	/6H2O/6Agua-BF3/gas CONF40_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498642
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 )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF40_orca
B	0.876185	0.313900	0.225991
F	0.850564	1.698341	0.198902
F	0.633777	-0.209026	-1.042815
F	2.074785	-0.170576	0.726007
O	-0.214777	-0.138936	1.185072
H	-0.149119	-1.110390	1.478105
H	-1.188863	0.078388	0.917787
H	-0.179882	2.850279	-1.023339
H	-1.810341	1.788423	-1.996982
H	1.605764	-2.931633	-0.836446
O	-2.566113	0.367097	0.461485
H	-2.515645	0.549460	-0.521402
O	-0.014124	-2.604364	1.812658
H	0.334932	-2.750336	2.695048
H	-3.196538	-0.345881	0.582784
H	0.684600	-2.911786	1.186841
O	-2.188078	0.883494	-2.061249
H	-1.437963	0.331134	-2.299808
O	-0.936754	3.224105	-1.492195
H	-1.430674	3.701220	-0.822373
O	1.969194	-3.015100	0.049026
H	2.391501	-2.161790	0.208830

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	F4	1.386137
B1	F2	1.384943
B1	F3	1.393586
B1	O5	1.521544
O5	H6	1.016810
O5	H7	1.033206
H8	O19	0.965623
H9	O17	0.982706
H10	O21	0.960785
O11	H12	1.000935
O11	H15	0.959420
O13	H16	0.987102
O13	H14	0.960083
O17	H18	0.961605
O19	H20	0.959300
O21	H22	0.965411

Total SCF energy

	Value	Units
Total Energy	-781.68855108	Eh
Nuclear Repulsion	675.90575302	Eh
Electronic Energy	-1457.59430410	Eh
One Electron Energy	-2430.47814825	Eh
Two Electron Energy	972.88384415	Eh
Potential Energy	-1558.69596638	Eh
Kinetic Energy	777.00741530	Eh
Virial Ratio	2.00602457

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79252	10.03250	-0.76002
y	-4.43179	3.46400	-0.96779
z	-0.42419	1.02498	0.60079
μ [Debye]			3.48069

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68855108	Eh
Dispersion correction	-0.00819896	Eh
Final Single Point Energy	-781.62074915	Eh
Nuclear Repulsion	675.90575302	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF40_orca
B	0.876501	0.312812	0.224553
F	0.850976	1.697427	0.196792
F	0.633321	-0.210951	-1.043918
F	2.074755	-0.171661	0.724355
O	-0.214051	-0.138995	1.184227
H	-0.149270	-1.110343	1.477411
H	-1.187997	0.078578	0.917611
H	-0.180822	2.852682	-1.022246
H	-1.811145	1.788830	-1.994927
H	1.608784	-2.934375	-0.834442
O	-2.566305	0.365764	0.462416
H	-2.516832	0.552489	-0.519590
O	-0.014726	-2.604443	1.813210
H	0.335348	-2.751800	2.694888
H	-3.196679	-0.347600	0.581566
H	0.681826	-2.913574	1.186040
O	-2.187789	0.883604	-2.060769
H	-1.437097	0.332263	-2.299489
O	-0.936903	3.226283	-1.492811
H	-1.432145	3.704191	-0.824370
O	1.971228	-3.014927	0.051844
H	2.391447	-2.160234	0.209583

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	F4	1.385759
B1	F2	1.385128
B1	F3	1.393730
B1	O5	1.521318
O5	H6	1.016696
O5	H7	1.032953
H8	O19	0.965747
H9	O17	0.982665
H10	O21	0.960915
O11	H12	1.000824
O11	H15	0.959404
O13	H16	0.986959
O13	H14	0.960011
O17	H18	0.961511
O19	H20	0.959413
O21	H22	0.965384

Total SCF energy

	Value	Units
Total Energy	-781.68857755	Eh
Nuclear Repulsion	675.86010628	Eh
Electronic Energy	-1457.54868383	Eh
One Electron Energy	-2430.38657817	Eh
Two Electron Energy	972.83789433	Eh
Potential Energy	-1558.69593823	Eh
Kinetic Energy	777.00736067	Eh
Virial Ratio	2.00602468

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79635	10.03310	-0.76325
y	-4.42060	3.45530	-0.96530
z	-0.41344	1.01472	0.60128
μ [Debye]			3.48133

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68857755	Eh
Dispersion correction	-0.00819756	Eh
Final Single Point Energy	-781.62076591	Eh
Nuclear Repulsion	675.86010628	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF40_orca
B	0.876547	0.311572	0.222430
F	0.850495	1.696364	0.193483
F	0.632632	-0.213441	-1.045554
F	2.074914	-0.171978	0.721716
O	-0.213175	-0.139384	1.183114
H	-0.148686	-1.110477	1.476756
H	-1.187216	0.077670	0.917586
H	-0.182266	2.856633	-1.021233
H	-1.810677	1.790607	-1.994493
H	1.613234	-2.937579	-0.833101
O	-2.566597	0.365109	0.463273
H	-2.516259	0.549292	-0.518852
O	-0.015738	-2.605254	1.813124
H	0.332454	-2.753357	2.695364
H	-3.197058	-0.348013	0.583262
H	0.681861	-2.914730	1.187654
O	-2.187608	0.885653	-2.060112
H	-1.437403	0.334018	-2.299470
O	-0.937891	3.229886	-1.492984
H	-1.433644	3.709380	-0.825984
O	1.973667	-3.016119	0.054244
H	2.390841	-2.159837	0.211720

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	F4	1.385349
B1	F2	1.385339
B1	F3	1.393885
B1	O5	1.521108
O5	H6	1.016566
O5	H7	1.032654
H8	O19	0.965834
H9	O17	0.982509
H10	O21	0.960969
O11	H12	1.000513
O11	H15	0.959386
O13	H16	0.986728
O13	H14	0.959958
O17	H18	0.961458
O19	H20	0.959466
O21	H22	0.965428

Total SCF energy

	Value	Units
Total Energy	-781.68857036	Eh
Nuclear Repulsion	675.75439378	Eh
Electronic Energy	-1457.44296414	Eh
One Electron Energy	-2430.17496752	Eh
Two Electron Energy	972.73200338	Eh
Potential Energy	-1558.69705614	Eh
Kinetic Energy	777.00848578	Eh
Virial Ratio	2.00602321

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79566	10.03159	-0.76407
y	-4.41180	3.44609	-0.96571
z	-0.39275	0.99959	0.60684
μ [Debye]			3.48945

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68857036	Eh
Dispersion correction	-0.00819407	Eh
Final Single Point Energy	-781.62077104	Eh
Nuclear Repulsion	675.75439378	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF40_orca
B	0.876500	0.310610	0.220060
F	0.849587	1.695393	0.190036
F	0.631708	-0.215439	-1.047282
F	2.075706	-0.171692	0.718461
O	-0.212136	-0.140276	1.182119
H	-0.147494	-1.111099	1.476166
H	-1.186396	0.076239	0.917757
H	-0.184306	2.860427	-1.021373
H	-1.811541	1.792835	-1.994975
H	1.618335	-2.941393	-0.831952
O	-2.567002	0.363905	0.464588
H	-2.517347	0.551396	-0.516793
O	-0.016901	-2.606699	1.812666
H	0.327991	-2.754632	2.696295
H	-3.196944	-0.350008	0.582601
H	0.683660	-2.915577	1.190372
O	-2.187299	0.887335	-2.058779
H	-1.436655	0.336229	-2.298216
O	-0.939712	3.233415	-1.493388
H	-1.434841	3.714821	-0.827474
O	1.975940	-3.018403	0.056551
H	2.391572	-2.161374	0.214510

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	F4	1.385321
B1	F2	1.385370
B1	F3	1.393846
B1	O5	1.521179
O5	H6	1.016435
O5	H7	1.032448
H8	O19	0.965690
H9	O17	0.982444
H10	O21	0.960859
O11	H12	1.000364
O11	H15	0.959388
O13	H16	0.986631
O13	H14	0.960018
O17	H18	0.961517
O19	H20	0.959347
O21	H22	0.965505

Total SCF energy

	Value	Units
Total Energy	-781.68853867	Eh
Nuclear Repulsion	675.60809796	Eh
Electronic Energy	-1457.29663663	Eh
One Electron Energy	-2429.88536720	Eh
Two Electron Energy	972.58873057	Eh
Potential Energy	-1558.69683609	Eh
Kinetic Energy	777.00829742	Eh
Virial Ratio	2.00602341

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79316	10.03024	-0.76292
y	-4.40163	3.43996	-0.96167
z	-0.37016	0.98084	0.61068
μ [Debye]			3.48494

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68853867	Eh
Dispersion correction	-0.00818966	Eh
Final Single Point Energy	-781.62077494	Eh
Nuclear Repulsion	675.60809796	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF40_orca
B	0.876500	0.310610	0.220060
F	0.849587	1.695393	0.190036
F	0.631708	-0.215439	-1.047282
F	2.075706	-0.171692	0.718461
O	-0.212136	-0.140276	1.182119
H	-0.147494	-1.111099	1.476166
H	-1.186396	0.076239	0.917757
H	-0.184306	2.860427	-1.021373
H	-1.811541	1.792835	-1.994975
H	1.618335	-2.941393	-0.831952
O	-2.567002	0.363905	0.464588
H	-2.517347	0.551396	-0.516793
O	-0.016901	-2.606699	1.812666
H	0.327991	-2.754632	2.696295
H	-3.196944	-0.350008	0.582601
H	0.683660	-2.915577	1.190372
O	-2.187299	0.887335	-2.058779
H	-1.436655	0.336229	-2.298216
O	-0.939712	3.233415	-1.493388
H	-1.434841	3.714821	-0.827474
O	1.975940	-3.018403	0.056551
H	2.391572	-2.161374	0.214510

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	F4	1.385321
B1	F2	1.385370
B1	F3	1.393846
B1	O5	1.521179
O5	H6	1.016435
O5	H7	1.032448
H8	O19	0.965690
H9	O17	0.982444
H10	O21	0.960859
O11	H12	1.000364
O11	H15	0.959388
O13	H16	0.986631
O13	H14	0.960018
O17	H18	0.961517
O19	H20	0.959347
O21	H22	0.965505

Total SCF energy

	Value	Units
Total Energy	-781.68854083	Eh
Nuclear Repulsion	675.60809796	Eh
Electronic Energy	-1457.29663879	Eh
One Electron Energy	-2429.88538622	Eh
Two Electron Energy	972.58874743	Eh
Potential Energy	-1558.69695767	Eh
Kinetic Energy	777.00841684	Eh
Virial Ratio	2.00602326

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.79316	10.03022	-0.76295
y	-4.40163	3.43991	-0.96172
z	-0.37016	0.98079	0.61063
μ [Debye]			3.48501

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68854083	Eh
Dispersion correction	-0.00818966	Eh
Final Single Point Energy	-781.6207771	Eh
Nuclear Repulsion	675.60809796	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