/6H2O/6Agua-BF3/gas CONF78

Title:	/6H2O/6Agua-BF3/gas CONF78_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/498690
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 )
Calculation type:	Single point
Method:	DFT ( pbeh-3c )

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.459767	0.148401	0.174709
F	2.724075	-0.337659	0.385119
F	0.631008	-0.186199	1.283176
F	1.416836	1.511443	-0.040654
O	0.901573	-0.533234	-1.057638
H	1.020485	-1.515814	-1.001513
H	-0.106221	-0.274212	-1.362683
H	-0.450396	2.805333	-0.687165
H	-2.842602	-0.213268	0.819481
H	-1.840112	1.304075	2.628178
O	-1.356095	0.098113	-1.710463
H	-2.039283	-0.334439	-1.148224
O	1.419696	-3.073639	-0.473915
H	0.936502	-3.209654	0.346658
H	-1.428857	1.062303	-1.512512
H	2.334619	-2.939232	-0.208058
O	-3.156210	-0.792446	0.104410
H	-4.050690	-0.510237	-0.095984
O	-1.390914	2.607187	-0.706194
H	-1.597921	2.324538	0.196625
O	-1.751740	1.031502	1.711845
H	-0.870458	0.621427	1.634029

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	1.370767
B1	F3	1.423902
B1	F4	1.380619
B1	O5	1.514888
O5	H6	0.991339
O5	H7	1.084340
H8	O19	0.961352
H9	O17	0.972175
H10	O21	0.960089
O11	H12	0.984865
O11	H15	0.986986
O13	H16	0.962200
O13	H14	0.961934
O17	H18	0.959111
O19	H20	0.968413
O21	H22	0.975128

Total SCF energy

	Value	Units
Total Energy	-781.68809519	Eh
Nuclear Repulsion	682.80083318	Eh
Electronic Energy	-1464.48892837	Eh
One Electron Energy	-2444.37915406	Eh
Two Electron Energy	979.89022569	Eh
Potential Energy	-1558.68261815	Eh
Kinetic Energy	776.99452296	Eh
Virial Ratio	2.00604068

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.31037	14.90367	-1.40669
y	-2.25622	1.63468	-0.62154
z	-1.96348	3.39976	1.43628
μ [Debye]			5.34867

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68809519	Eh
Dispersion correction	-0.00851549	Eh
Final Single Point Energy	-781.6187515	Eh
Nuclear Repulsion	682.80083318	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.457759	0.149856	0.172822
F	2.723826	-0.333499	0.384143
F	0.630842	-0.184232	1.282580
F	1.412873	1.511120	-0.043471
O	0.897749	-0.535471	-1.055250
H	1.018701	-1.517643	-0.998059
H	-0.109394	-0.275699	-1.364593
H	-0.447084	2.798512	-0.682170
H	-2.838912	-0.212754	0.820387
H	-1.841642	1.304003	2.631137
O	-1.357022	0.099548	-1.719887
H	-2.039914	-0.332505	-1.157070
O	1.420963	-3.076840	-0.473192
H	0.939735	-3.212650	0.347707
H	-1.428086	1.063158	-1.517079
H	2.334905	-2.935805	-0.206904
O	-3.153308	-0.790649	0.104667
H	-4.047558	-0.507141	-0.094084
O	-1.389316	2.606317	-0.704110
H	-1.598152	2.323615	0.198134
O	-1.752554	1.031500	1.715742
H	-0.871351	0.621580	1.637776

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	1.371574
B1	F3	1.423717
B1	F4	1.379071
B1	O5	1.513752
O5	H6	0.991243
O5	H7	1.085132
H8	O19	0.961884
H9	O17	0.972143
H10	O21	0.959241
O11	H12	0.984771
O11	H15	0.987282
O13	H16	0.962336
O13	H14	0.961197
O17	H18	0.958938
O19	H20	0.968286
O21	H22	0.975004

Total SCF energy

	Value	Units
Total Energy	-781.68815473	Eh
Nuclear Repulsion	682.77188008	Eh
Electronic Energy	-1464.46003481	Eh
One Electron Energy	-2444.30546936	Eh
Two Electron Energy	979.84543455	Eh
Potential Energy	-1558.68587611	Eh
Kinetic Energy	776.99772137	Eh
Virial Ratio	2.00603661

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.29475	14.89163	-1.40312
y	-2.26986	1.64910	-0.62076
z	-1.94765	3.38678	1.43913
μ [Debye]			5.34696

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68815473	Eh
Dispersion correction	-0.00851404	Eh
Final Single Point Energy	-781.61879475	Eh
Nuclear Repulsion	682.77188008	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.451259	0.151593	0.169243
F	2.720371	-0.328548	0.379174
F	0.629559	-0.180103	1.283664
F	1.405123	1.509766	-0.051068
O	0.888809	-0.540017	-1.051600
H	1.010758	-1.521658	-0.992740
H	-0.113783	-0.274839	-1.375500
H	-0.439663	2.784096	-0.669375
H	-2.829919	-0.210147	0.820259
H	-1.846858	1.303506	2.639330
O	-1.358875	0.102502	-1.739164
H	-2.037789	-0.329753	-1.172394
O	1.426161	-3.078816	-0.469700
H	0.948227	-3.220134	0.351626
H	-1.428890	1.064893	-1.528367
H	2.338941	-2.930288	-0.202680
O	-3.147530	-0.785441	0.103820
H	-4.041917	-0.499190	-0.089651
O	-1.384352	2.601748	-0.699787
H	-1.599888	2.320504	0.201290
O	-1.754386	1.031099	1.724984
H	-0.872301	0.623609	1.647850

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	1.373045
B1	F3	1.423779
B1	F4	1.376699
B1	O5	1.511665
O5	H6	0.990936
O5	H7	1.086472
H8	O19	0.962607
H9	O17	0.972175
H10	O21	0.958533
O11	H12	0.984376
O11	H15	0.987691
O13	H16	0.962563
O13	H14	0.960712
O17	H18	0.958801
O19	H20	0.968243
O21	H22	0.974716

Total SCF energy

	Value	Units
Total Energy	-781.68826072	Eh
Nuclear Repulsion	682.84935645	Eh
Electronic Energy	-1464.53761717	Eh
One Electron Energy	-2444.45144886	Eh
Two Electron Energy	979.91383169	Eh
Potential Energy	-1558.68966143	Eh
Kinetic Energy	777.00140071	Eh
Virial Ratio	2.00603198

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.25292	14.85522	-1.39769
y	-2.28879	1.66638	-0.62241
z	-1.91038	3.35715	1.44677
μ [Debye]			5.35232

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68826072	Eh
Dispersion correction	-0.00851287	Eh
Final Single Point Energy	-781.61883577	Eh
Nuclear Repulsion	682.84935645	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.447533	0.151440	0.167771
F	2.718402	-0.326492	0.374487
F	0.630456	-0.178457	1.286435
F	1.399628	1.509070	-0.055866
O	0.882644	-0.543191	-1.049506
H	1.006630	-1.524516	-0.990529
H	-0.118904	-0.277313	-1.376382
H	-0.436266	2.775554	-0.663016
H	-2.823536	-0.208491	0.819123
H	-1.850665	1.301835	2.644375
O	-1.359111	0.105225	-1.748965
H	-2.039528	-0.325540	-1.183191
O	1.429185	-3.079117	-0.466941
H	0.953851	-3.224608	0.355495
H	-1.426980	1.067105	-1.535187
H	2.341539	-2.924632	-0.201636
O	-3.143377	-0.781165	0.101432
H	-4.038700	-0.494315	-0.087167
O	-1.381983	2.599579	-0.697928
H	-1.602348	2.317438	0.201768
O	-1.754040	1.030850	1.729740
H	-0.871377	0.624173	1.654894

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	1.373411
B1	F3	1.424028
B1	F4	1.376760
B1	O5	1.511084
O5	H6	0.990883
O5	H7	1.086571
H8	O19	0.962583
H9	O17	0.972283
H10	O21	0.958815
O11	H12	0.984188
O11	H15	0.987684
O13	H16	0.962623
O13	H14	0.960995
O17	H18	0.958883
O19	H20	0.968306
O21	H22	0.974722

Total SCF energy

	Value	Units
Total Energy	-781.68832961	Eh
Nuclear Repulsion	682.93377287	Eh
Electronic Energy	-1464.62210248	Eh
One Electron Energy	-2444.61821101	Eh
Two Electron Energy	979.99610852	Eh
Potential Energy	-1558.68778547	Eh
Kinetic Energy	776.99945586	Eh
Virial Ratio	2.00603459

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.23304	14.83461	-1.39843
y	-2.29818	1.66835	-0.62984
z	-1.88822	3.34405	1.45582
μ [Debye]			5.37500

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68832961	Eh
Dispersion correction	-0.0085142	Eh
Final Single Point Energy	-781.61884566	Eh
Nuclear Repulsion	682.93377287	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.443013	0.149394	0.166958
F	2.714720	-0.327446	0.370367
F	0.630611	-0.177028	1.290394
F	1.394276	1.507700	-0.060905
O	0.875016	-0.547614	-1.047316
H	0.998078	-1.529091	-0.987434
H	-0.122526	-0.276884	-1.382885
H	-0.433260	2.765293	-0.657931
H	-2.815557	-0.204820	0.815467
H	-1.855570	1.298746	2.650891
O	-1.359813	0.107788	-1.757461
H	-2.040239	-0.322344	-1.191439
O	1.434782	-3.078883	-0.463631
H	0.963012	-3.229742	0.360364
H	-1.426311	1.069253	-1.541890
H	2.346519	-2.915044	-0.201832
O	-3.139873	-0.774634	0.097297
H	-4.036199	-0.486385	-0.084731
O	-1.379759	2.596324	-0.696153
H	-1.605020	2.313251	0.201978
O	-1.753901	1.029482	1.735780
H	-0.868949	0.627161	1.663309

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	1.373314
B1	F3	1.424309
B1	F4	1.378148
B1	O5	1.510928
O5	H6	0.990973
O5	H7	1.086734
H8	O19	0.962222
H9	O17	0.972439
H10	O21	0.959306
O11	H12	0.984060
O11	H15	0.987577
O13	H16	0.962625
O13	H14	0.961402
O17	H18	0.958969
O19	H20	0.968252
O21	H22	0.974810

Total SCF energy

	Value	Units
Total Energy	-781.68842065	Eh
Nuclear Repulsion	683.06485225	Eh
Electronic Energy	-1464.75327290	Eh
One Electron Energy	-2444.88030155	Eh
Two Electron Energy	980.12702865	Eh
Potential Energy	-1558.68457860	Eh
Kinetic Energy	776.99615796	Eh
Virial Ratio	2.00603898

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20475	14.80830	-1.39645
y	-2.29185	1.65895	-0.63290
z	-1.87374	3.33561	1.46187
μ [Debye]			5.38460

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68842065	Eh
Dispersion correction	-0.00851754	Eh
Final Single Point Energy	-781.61885623	Eh
Nuclear Repulsion	683.06485225	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.442231	0.147626	0.167664
F	2.714011	-0.328690	0.368796
F	0.631929	-0.178472	1.292467
F	1.392310	1.506796	-0.060545
O	0.871988	-0.549213	-1.045855
H	0.995507	-1.530733	-0.986448
H	-0.125902	-0.278269	-1.380362
H	-0.432249	2.763957	-0.658075
H	-2.813153	-0.203429	0.813768
H	-1.857230	1.296117	2.650551
O	-1.360715	0.108282	-1.757657
H	-2.042907	-0.321272	-1.192919
O	1.437648	-3.078155	-0.462593
H	0.968851	-3.231427	0.362489
H	-1.426927	1.069929	-1.542765
H	2.349425	-2.910176	-0.203954
O	-3.139753	-0.770900	0.094644
H	-4.036570	-0.482241	-0.083969
O	-1.378826	2.596204	-0.697152
H	-1.606169	2.313944	0.200621
O	-1.752326	1.029527	1.735050
H	-0.868125	0.625089	1.665440

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	1.372864
B1	F3	1.424118
B1	F4	1.379099
B1	O5	1.511089
O5	H6	0.991044
O5	H7	1.086780
H8	O19	0.962121
H9	O17	0.972538
H10	O21	0.959279
O11	H12	0.984292
O11	H15	0.987587
O13	H16	0.962522
O13	H14	0.961261
O17	H18	0.958909
O19	H20	0.968169
O21	H22	0.974796

Total SCF energy

	Value	Units
Total Energy	-781.68847140	Eh
Nuclear Repulsion	683.17450647	Eh
Electronic Energy	-1464.86297787	Eh
One Electron Energy	-2445.10443916	Eh
Two Electron Energy	980.24146129	Eh
Potential Energy	-1558.68469805	Eh
Kinetic Energy	776.99622665	Eh
Virial Ratio	2.00603895

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20196	14.80174	-1.40022
y	-2.28372	1.64721	-0.63651
z	-1.87423	3.34163	1.46740
μ [Debye]			5.40335

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.6884714	Eh
Dispersion correction	-0.00852027	Eh
Final Single Point Energy	-781.61885822	Eh
Nuclear Repulsion	683.17450647	Eh

JOB |

Atomic coordinates [Å]

22
/6H2O/6Agua-BF3/gas CONF78_orca
B	1.442231	0.147626	0.167664
F	2.714011	-0.328690	0.368796
F	0.631929	-0.178472	1.292467
F	1.392310	1.506796	-0.060545
O	0.871988	-0.549213	-1.045855
H	0.995507	-1.530733	-0.986448
H	-0.125902	-0.278269	-1.380362
H	-0.432249	2.763957	-0.658075
H	-2.813153	-0.203429	0.813768
H	-1.857230	1.296117	2.650551
O	-1.360715	0.108282	-1.757657
H	-2.042907	-0.321272	-1.192919
O	1.437648	-3.078155	-0.462593
H	0.968851	-3.231427	0.362489
H	-1.426927	1.069929	-1.542765
H	2.349425	-2.910176	-0.203954
O	-3.139753	-0.770900	0.094644
H	-4.036570	-0.482241	-0.083969
O	-1.378826	2.596204	-0.697152
H	-1.606169	2.313944	0.200621
O	-1.752326	1.029527	1.735050
H	-0.868125	0.625089	1.665440

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	1.372864
B1	F3	1.424118
B1	F4	1.379099
B1	O5	1.511089
O5	H6	0.991044
O5	H7	1.086780
H8	O19	0.962121
H9	O17	0.972538
H10	O21	0.959279
O11	H12	0.984292
O11	H15	0.987587
O13	H16	0.962522
O13	H14	0.961261
O17	H18	0.958909
O19	H20	0.968169
O21	H22	0.974796

Total SCF energy

	Value	Units
Total Energy	-781.68847668	Eh
Nuclear Repulsion	683.17450647	Eh
Electronic Energy	-1464.86298315	Eh
One Electron Energy	-2445.10465862	Eh
Two Electron Energy	980.24167547	Eh
Potential Energy	-1558.68501313	Eh
Kinetic Energy	776.99653646	Eh
Virial Ratio	2.00603856

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.20196	14.80174	-1.40021
y	-2.28372	1.64734	-0.63638
z	-1.87423	3.34159	1.46736
μ [Debye]			5.40317

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-781.68847668	Eh
Dispersion correction	-0.00852027	Eh
Final Single Point Energy	-781.6188635	Eh
Nuclear Repulsion	683.17450647	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

JOB |

Atomic coordinates [Å]

MOLECULAR INFO

Bond distances

Total SCF energy

Population analysis

Mulliken atomic charges