/6H2O/6Agua-BF3/gas CONF79

Title:	/6H2O/6Agua-BF3/gas CONF79_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498692
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.251780	0.599321	0.411154
F	1.007412	1.745123	0.200989
F	0.639888	-0.076375	1.545915
F	-1.109461	0.931326	0.479601
O	0.477259	-0.309713	-0.777646
H	0.048320	-1.254137	-0.730944
H	0.329457	0.120001	-1.688427
H	2.983889	2.360445	-2.434739
H	-2.457549	-0.206080	3.222348
H	-0.036070	-2.371307	2.320918
O	0.203898	0.887456	-3.010188
H	0.910474	1.571563	-2.927294
O	-0.557165	-2.574675	-0.586999
H	-1.418181	-2.675079	-0.996305
H	-0.623958	1.370971	-3.068515
H	-0.684185	-2.736400	0.393573
O	-2.558137	-0.634852	2.370488
H	-2.180531	-0.016057	1.729693
O	2.080343	2.667171	-2.328680
H	1.888452	2.587768	-1.385227
O	-0.861787	-2.741997	1.995783
H	-1.531074	-2.052745	2.198214

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	O5	1.513416
B1	F3	1.376545
B1	F2	1.388528
B1	F4	1.402815
O5	H6	1.038319
O5	H7	1.017851
H8	O19	0.960065
H9	O17	0.958973
H10	O21	0.961734
O11	H12	0.986977
O11	H15	0.960487
O13	H16	1.001903
O13	H14	0.958624
O17	H18	0.967529
O19	H20	0.966039
O21	H22	0.981831

Total SCF energy

	Value	Units
Total Energy	-781.68857513	Eh
Nuclear Repulsion	670.16623461	Eh
Electronic Energy	-1451.85480973	Eh
One Electron Energy	-2419.15894069	Eh
Two Electron Energy	967.30413096	Eh
Potential Energy	-1558.70236915	Eh
Kinetic Energy	777.01379402	Eh
Virial Ratio	2.00601634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89321	2.77135	-0.12186
y	-6.40967	6.79277	0.38310
z	-5.83141	5.24528	-0.58613
μ [Debye]			1.80659

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68857513	Eh
Dispersion correction	-0.00804932	Eh
Final Single Point Energy	-781.62001645	Eh
Nuclear Repulsion	670.16623461	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.252553	0.600251	0.410793
F	1.009609	1.745519	0.201225
F	0.639281	-0.074625	1.546113
F	-1.108773	0.934315	0.477618
O	0.477438	-0.309883	-0.777723
H	0.047842	-1.253902	-0.730024
H	0.330192	0.120390	-1.688226
H	2.982705	2.358253	-2.431998
H	-2.447843	-0.207217	3.221029
H	-0.037285	-2.373873	2.321368
O	0.205120	0.887442	-3.010640
H	0.910285	1.572829	-2.927585
O	-0.557629	-2.574978	-0.585623
H	-1.420116	-2.673338	-0.994278
H	-0.623186	1.369573	-3.071533
H	-0.684927	-2.737625	0.394575
O	-2.559481	-0.635250	2.370088
H	-2.184168	-0.018610	1.726366
O	2.080923	2.669522	-2.328805
H	1.885933	2.590788	-1.386028
O	-0.863212	-2.743897	1.997549
H	-1.532187	-2.053960	2.199451

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	O5	1.513766
B1	F3	1.376215
B1	F2	1.388773
B1	F4	1.403308
O5	H6	1.038268
O5	H7	1.017758
H8	O19	0.959556
H9	O17	0.959049
H10	O21	0.961214
O11	H12	0.986869
O11	H15	0.960338
O13	H16	1.001722
O13	H14	0.959457
O17	H18	0.967204
O19	H20	0.965944
O21	H22	0.981990

Total SCF energy

	Value	Units
Total Energy	-781.68851725	Eh
Nuclear Repulsion	670.00208588	Eh
Electronic Energy	-1451.69060314	Eh
One Electron Energy	-2418.82070985	Eh
Two Electron Energy	967.13010671	Eh
Potential Energy	-1558.70159276	Eh
Kinetic Energy	777.01307550	Eh
Virial Ratio	2.00601720

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.89894	2.77665	-0.12229
y	-6.42464	6.80030	0.37566
z	-5.82984	5.24218	-0.58765
μ [Debye]			1.79986

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68851725	Eh
Dispersion correction	-0.00804729	Eh
Final Single Point Energy	-781.62003172	Eh
Nuclear Repulsion	670.00208588	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.254116	0.603180	0.409645
F	1.014731	1.746879	0.200876
F	0.636537	-0.070380	1.546258
F	-1.107314	0.941252	0.470716
O	0.478493	-0.309900	-0.777777
H	0.049246	-1.253642	-0.727262
H	0.332304	0.120657	-1.687990
H	2.979215	2.354449	-2.424833
H	-2.422194	-0.209075	3.216977
H	-0.040954	-2.382068	2.326710
O	0.208356	0.886544	-3.012219
H	0.911555	1.573644	-2.930216
O	-0.561227	-2.574186	-0.582287
H	-1.427322	-2.665969	-0.986886
H	-0.620513	1.366611	-3.079407
H	-0.686931	-2.740979	0.396950
O	-2.558824	-0.637415	2.369199
H	-2.193536	-0.023787	1.717595
O	2.080342	2.675247	-2.328382
H	1.879610	2.600744	-1.386556
O	-0.866724	-2.750499	2.002208
H	-1.535894	-2.059588	2.200394

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	O5	1.514606
B1	F3	1.375434
B1	F2	1.389305
B1	F4	1.404106
O5	H6	1.038005
O5	H7	1.017467
H8	O19	0.959264
H9	O17	0.959620
H10	O21	0.960697
O11	H12	0.986570
O11	H15	0.960210
O13	H16	1.001262
O13	H14	0.960336
O17	H18	0.966728
O19	H20	0.965857
O21	H22	0.982051

Total SCF energy

	Value	Units
Total Energy	-781.68838307	Eh
Nuclear Repulsion	669.68001402	Eh
Electronic Energy	-1451.36839710	Eh
One Electron Energy	-2418.16506566	Eh
Two Electron Energy	966.79666857	Eh
Potential Energy	-1558.69734602	Eh
Kinetic Energy	777.00896295	Eh
Virial Ratio	2.00602235

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90813	2.78490	-0.12323
y	-6.45926	6.82319	0.36393
z	-5.81783	5.23028	-0.58755
μ [Debye]			1.78443

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68838307	Eh
Dispersion correction	-0.00804293	Eh
Final Single Point Energy	-781.620054	Eh
Nuclear Repulsion	669.68001402	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.253594	0.604588	0.409077
F	1.015667	1.747355	0.200851
F	0.633528	-0.069475	1.546209
F	-1.107239	0.943782	0.467619
O	0.479011	-0.309412	-0.777766
H	0.047755	-1.251831	-0.726688
H	0.333454	0.120465	-1.688262
H	2.979185	2.353156	-2.420204
H	-2.410435	-0.208547	3.214494
H	-0.042321	-2.389000	2.330930
O	0.211235	0.885560	-3.013483
H	0.911261	1.575534	-2.929224
O	-0.563526	-2.572887	-0.581603
H	-1.430915	-2.661736	-0.982831
H	-0.619406	1.362320	-3.083594
H	-0.686210	-2.741644	0.397567
O	-2.557871	-0.637785	2.369247
H	-2.195265	-0.026509	1.713759
O	2.080866	2.677838	-2.328875
H	1.875370	2.604830	-1.387814
O	-0.868833	-2.753975	2.003494
H	-1.535835	-2.060910	2.200808

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	O5	1.514861
B1	F3	1.375420
B1	F2	1.389255
B1	F4	1.403690
O5	H6	1.037663
O5	H7	1.017342
H8	O19	0.959550
H9	O17	0.959388
H10	O21	0.961012
O11	H12	0.986509
O11	H15	0.960302
O13	H16	1.001151
O13	H14	0.959813
O17	H18	0.966854
O19	H20	0.965999
O21	H22	0.981918

Total SCF energy

	Value	Units
Total Energy	-781.68834643	Eh
Nuclear Repulsion	669.59564605	Eh
Electronic Energy	-1451.28399248	Eh
One Electron Energy	-2417.98583036	Eh
Two Electron Energy	966.70183788	Eh
Potential Energy	-1558.69899056	Eh
Kinetic Energy	777.01064412	Eh
Virial Ratio	2.00602013

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.90244	2.78006	-0.12237
y	-6.47196	6.83232	0.36037
z	-5.80861	5.22535	-0.58326
μ [Debye]			1.77022

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68834643	Eh
Dispersion correction	-0.00804261	Eh
Final Single Point Energy	-781.62005999	Eh
Nuclear Repulsion	669.59564605	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.252113	0.605245	0.408689
F	1.013399	1.748354	0.200974
F	0.631103	-0.069005	1.546327
F	-1.108411	0.943087	0.465896
O	0.480179	-0.308995	-0.777505
H	0.048845	-1.251109	-0.726559
H	0.334994	0.119277	-1.688818
H	2.978061	2.354943	-2.418997
H	-2.406637	-0.207214	3.213257
H	-0.042050	-2.393400	2.333697
O	0.212682	0.884133	-3.014254
H	0.913571	1.573395	-2.930457
O	-0.566290	-2.571125	-0.581434
H	-1.433485	-2.658538	-0.982438
H	-0.617660	1.361275	-3.084884
H	-0.688831	-2.740365	0.397565
O	-2.555094	-0.637735	2.369426
H	-2.193636	-0.026843	1.712942
O	2.079181	2.678426	-2.328158
H	1.874309	2.606404	-1.386941
O	-0.868721	-2.756276	2.003889
H	-1.534549	-2.062217	2.201491

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	O5	1.514894
B1	F3	1.375670
B1	F2	1.389028
B1	F4	1.403009
O5	H6	1.037412
O5	H7	1.017343
H8	O19	0.959624
H9	O17	0.958874
H10	O21	0.961165
O11	H12	0.986585
O11	H15	0.960271
O13	H16	1.001048
O13	H14	0.959413
O17	H18	0.966857
O19	H20	0.965945
O21	H22	0.981882

Total SCF energy

	Value	Units
Total Energy	-781.68835472	Eh
Nuclear Repulsion	669.66820758	Eh
Electronic Energy	-1451.35656230	Eh
One Electron Energy	-2418.13174355	Eh
Two Electron Energy	966.77518126	Eh
Potential Energy	-1558.70150190	Eh
Kinetic Energy	777.01314719	Eh
Virial Ratio	2.00601690

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88533	2.76841	-0.11692
y	-6.47397	6.83762	0.36365
z	-5.80535	5.22164	-0.58371
μ [Debye]			1.77313

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68835472	Eh
Dispersion correction	-0.00804391	Eh
Final Single Point Energy	-781.6200604	Eh
Nuclear Repulsion	669.66820758	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF79_orca
B	0.252113	0.605245	0.408689
F	1.013399	1.748354	0.200974
F	0.631103	-0.069005	1.546327
F	-1.108411	0.943087	0.465896
O	0.480179	-0.308995	-0.777505
H	0.048845	-1.251109	-0.726559
H	0.334994	0.119277	-1.688818
H	2.978061	2.354943	-2.418997
H	-2.406637	-0.207214	3.213257
H	-0.042050	-2.393400	2.333697
O	0.212682	0.884133	-3.014254
H	0.913571	1.573395	-2.930457
O	-0.566290	-2.571125	-0.581434
H	-1.433485	-2.658538	-0.982438
H	-0.617660	1.361275	-3.084884
H	-0.688831	-2.740365	0.397565
O	-2.555094	-0.637735	2.369426
H	-2.193636	-0.026843	1.712942
O	2.079181	2.678426	-2.328158
H	1.874309	2.606404	-1.386941
O	-0.868721	-2.756276	2.003889
H	-1.534549	-2.062217	2.201491

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	O5	1.514894
B1	F3	1.375670
B1	F2	1.389028
B1	F4	1.403009
O5	H6	1.037412
O5	H7	1.017343
H8	O19	0.959624
H9	O17	0.958874
H10	O21	0.961165
O11	H12	0.986585
O11	H15	0.960271
O13	H16	1.001048
O13	H14	0.959413
O17	H18	0.966857
O19	H20	0.965945
O21	H22	0.981882

Total SCF energy

	Value	Units
Total Energy	-781.68836229	Eh
Nuclear Repulsion	669.66820758	Eh
Electronic Energy	-1451.35656987	Eh
One Electron Energy	-2418.13210976	Eh
Two Electron Energy	966.77553989	Eh
Potential Energy	-1558.70198447	Eh
Kinetic Energy	777.01362218	Eh
Virial Ratio	2.00601629

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-2.88533	2.76842	-0.11692
y	-6.47397	6.83762	0.36365
z	-5.80535	5.22168	-0.58367
μ [Debye]			1.77304

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68836229	Eh
Dispersion correction	-0.00804391	Eh
Final Single Point Energy	-781.62006798	Eh
Nuclear Repulsion	669.66820758	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

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