/7H2O/7H2O-BF3/gas CONF107

Title:	/7H2O/7H2O-BF3/gas CONF107_orca
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/496467
Program:	Orca 5.0.3 - RELEASE
Author:	Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula:	H14BF3O7
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]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.073282	1.424374	1.367981
H	1.584331	0.478639	1.530643
H	1.367857	1.860024	0.496169
H	2.394800	-1.143970	0.886085
O	-0.366210	2.093092	-2.617973
H	-1.105401	1.649235	-2.180406
O	-1.260715	0.612278	0.828395
H	0.097404	1.182852	1.229060
H	-0.046694	1.444097	-3.249309
H	-2.102936	0.972104	1.112097
O	2.098114	-0.761106	1.743429
H	1.354782	-1.347786	2.018134
O	-0.064034	-2.340491	2.221333
H	-0.678366	-2.198292	1.485765
H	-0.562587	-2.106762	3.006754
O	1.632780	2.510483	-0.869799
H	0.898039	2.351222	-1.511172
H	1.779467	3.457528	-0.856808
O	2.372087	-1.856688	-0.721446
H	1.528454	-1.474845	-0.996307
H	2.224805	-2.803593	-0.678865
B	-1.376309	-0.307876	-0.298060
F	-0.086630	-0.478296	-0.841127
F	-1.855203	-1.558070	0.126046
F	-2.214477	0.217203	-1.288179

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.014874
O1	H2	1.087219
O1	H3	1.018146
H4	O11	0.984706
O5	H6	0.966891
O5	H9	0.960141
O7	H10	0.958800
O7	B22	1.459091
O11	H12	0.986001
O13	H14	0.968857
O13	H15	0.959203
O16	H18	0.958426
O16	H17	0.988214
O19	H21	0.959236
O19	H20	0.965955
B22	F25	1.399489
B22	F23	1.409694
B22	F24	1.404347

Total SCF energy

	Value	Units
Total Energy	-857.97803325	Eh
Nuclear Repulsion	817.70537208	Eh
Electronic Energy	-1675.68340533	Eh
One Electron Energy	-2819.19914866	Eh
Two Electron Energy	1143.51574333	Eh
Potential Energy	-1710.79674477	Eh
Kinetic Energy	852.81871151	Eh
Virial Ratio	2.00604973

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.03026	-13.08321	-0.05295
y	4.55246	-3.94845	0.60400
z	4.64776	-4.38842	0.25934
μ [Debye]			1.67621

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97803325	Eh
Dispersion correction	-0.01003282	Eh
Final Single Point Energy	-857.89932596	Eh
Nuclear Repulsion	817.70537208	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.075781	1.425135	1.369072
H	1.586372	0.478813	1.525839
H	1.369717	1.864861	0.499633
H	2.396178	-1.148187	0.890827
O	-0.368208	2.093158	-2.618428
H	-1.106659	1.646844	-2.182382
O	-1.258356	0.612192	0.826468
H	0.100378	1.183815	1.228114
H	-0.045925	1.443963	-3.248284
H	-2.099285	0.973061	1.111966
O	2.098252	-0.761336	1.745396
H	1.354517	-1.346661	2.021237
O	-0.064604	-2.341453	2.221575
H	-0.678276	-2.198362	1.485861
H	-0.562905	-2.107033	3.006550
O	1.632682	2.512390	-0.870085
H	0.895972	2.351453	-1.508392
H	1.775073	3.460725	-0.854714
O	2.373882	-1.859485	-0.719155
H	1.532244	-1.477472	-1.000170
H	2.223630	-2.805947	-0.677526
B	-1.377927	-0.307578	-0.300329
F	-0.089939	-0.478595	-0.848693
F	-1.856176	-1.557630	0.124902
F	-2.219783	0.218691	-1.286851

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.014650
O1	H2	1.086648
O1	H3	1.017684
H4	O11	0.984226
O5	H6	0.966769
O5	H9	0.960229
O7	H10	0.958591
O7	B22	1.459433
O11	H12	0.985817
O13	H14	0.968681
O13	H15	0.958876
O16	H18	0.959088
O16	H17	0.987967
O19	H21	0.959218
O19	H20	0.966053
B22	F25	1.399609
B22	F23	1.410271
B22	F24	1.404341

Total SCF energy

	Value	Units
Total Energy	-857.97792411	Eh
Nuclear Repulsion	817.31807019	Eh
Electronic Energy	-1675.29599430	Eh
One Electron Energy	-2818.42350385	Eh
Two Electron Energy	1143.12750955	Eh
Potential Energy	-1710.79583530	Eh
Kinetic Energy	852.81791119	Eh
Virial Ratio	2.00605054

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.05340	-13.09810	-0.04470
y	4.54955	-3.94444	0.60510
z	4.66823	-4.40248	0.26575
μ [Debye]			1.68369

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97792411	Eh
Dispersion correction	-0.01002361	Eh
Final Single Point Energy	-857.89934959	Eh
Nuclear Repulsion	817.31807019	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.080482	1.427580	1.369687
H	1.590249	0.483679	1.537135
H	1.376030	1.859100	0.497779
H	2.396164	-1.147527	0.893303
O	-0.371731	2.093087	-2.618865
H	-1.109782	1.643818	-2.185361
O	-1.253519	0.611830	0.822263
H	0.106394	1.183388	1.226893
H	-0.045164	1.442973	-3.245802
H	-2.091849	0.975663	1.110911
O	2.099143	-0.761486	1.747701
H	1.355549	-1.346611	2.023275
O	-0.065618	-2.342211	2.221967
H	-0.678234	-2.198385	1.485837
H	-0.564134	-2.107610	3.006334
O	1.632179	2.519169	-0.870606
H	0.895845	2.354454	-1.507702
H	1.763791	3.469728	-0.848106
O	2.378337	-1.867122	-0.716173
H	1.539958	-1.483506	-1.004748
H	2.221108	-2.812477	-0.673217
B	-1.381854	-0.307175	-0.304998
F	-0.097334	-0.479636	-0.863100
F	-1.858821	-1.556749	0.122785
F	-2.230566	0.221404	-1.284776

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.014331
O1	H2	1.085749
O1	H3	1.016751
H4	O11	0.983486
O5	H6	0.966689
O5	H9	0.960388
O7	H10	0.958378
O7	B22	1.460054
O11	H12	0.985517
O13	H14	0.968438
O13	H15	0.958534
O16	H18	0.959891
O16	H17	0.987527
O19	H21	0.959303
O19	H20	0.966083
B22	F25	1.399883
B22	F23	1.411103
B22	F24	1.404255

Total SCF energy

	Value	Units
Total Energy	-857.97768164	Eh
Nuclear Repulsion	816.50167155	Eh
Electronic Energy	-1674.47935318	Eh
One Electron Energy	-2816.78469630	Eh
Two Electron Energy	1142.30534312	Eh
Potential Energy	-1710.79044209	Eh
Kinetic Energy	852.81276045	Eh
Virial Ratio	2.00605634

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10306	-13.13359	-0.03053
y	4.54121	-3.93907	0.60214
z	4.71647	-4.42964	0.28684
μ [Debye]			1.69708

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97768164	Eh
Dispersion correction	-0.01000466	Eh
Final Single Point Energy	-857.89937185	Eh
Nuclear Repulsion	816.50167155	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.079952	1.426441	1.369407
H	1.590081	0.482150	1.533008
H	1.375049	1.861985	0.499066
H	2.397475	-1.147800	0.893072
O	-0.370631	2.092804	-2.618794
H	-1.110039	1.646063	-2.184742
O	-1.253580	0.611364	0.822491
H	0.105663	1.182647	1.226153
H	-0.045479	1.441807	-3.245446
H	-2.091923	0.976041	1.110591
O	2.099905	-0.761774	1.747565
H	1.355981	-1.346834	2.022600
O	-0.065335	-2.341268	2.221725
H	-0.678070	-2.198140	1.485416
H	-0.564738	-2.108182	3.006319
O	1.631877	2.520092	-0.869696
H	0.896694	2.355410	-1.508218
H	1.764277	3.469906	-0.848726
O	2.378458	-1.867477	-0.716314
H	1.539739	-1.483576	-1.002785
H	2.221645	-2.812898	-0.671894
B	-1.382360	-0.307477	-0.304716
F	-0.097977	-0.480143	-0.861972
F	-1.859463	-1.556902	0.123121
F	-2.230579	0.221143	-1.284815

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.014493
O1	H2	1.085671
O1	H3	1.016993
H4	O11	0.983729
O5	H6	0.966800
O5	H9	0.960320
O7	H10	0.958546
O7	B22	1.459948
O11	H12	0.985577
O13	H14	0.968546
O13	H15	0.958812
O16	H18	0.959227
O16	H17	0.987585
O19	H21	0.959367
O19	H20	0.965865
B22	F25	1.399824
B22	F23	1.410669
B22	F24	1.404185

Total SCF energy

	Value	Units
Total Energy	-857.97769368	Eh
Nuclear Repulsion	816.53592491	Eh
Electronic Energy	-1674.51361859	Eh
One Electron Energy	-2816.85529472	Eh
Two Electron Energy	1142.34167613	Eh
Potential Energy	-1710.79209361	Eh
Kinetic Energy	852.81439993	Eh
Virial Ratio	2.00605442

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.10546	-13.13802	-0.03256
y	4.54553	-3.94102	0.60451
z	4.71123	-4.42840	0.28283
μ [Debye]			1.69842

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97769368	Eh
Dispersion correction	-0.01000514	Eh
Final Single Point Energy	-857.89938107	Eh
Nuclear Repulsion	816.53592491	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.079745	1.424451	1.366984
H	1.590660	0.480417	1.527731
H	1.374682	1.865029	0.498745
H	2.400763	-1.150393	0.894343
O	-0.368301	2.092810	-2.619934
H	-1.109411	1.651062	-2.183533
O	-1.252827	0.610091	0.822461
H	0.105092	1.180516	1.222858
H	-0.044265	1.438091	-3.243175
H	-2.090436	0.977801	1.109569
O	2.101707	-0.762470	1.747810
H	1.356808	-1.346560	2.022779
O	-0.064662	-2.340014	2.220321
H	-0.677914	-2.196437	1.484369
H	-0.564607	-2.109145	3.005630
O	1.631533	2.524260	-0.869005
H	0.895536	2.359513	-1.506696
H	1.761593	3.473706	-0.847399
O	2.378268	-1.869407	-0.715037
H	1.539950	-1.485888	-1.002365
H	2.222485	-2.814881	-0.667198
B	-1.384003	-0.308466	-0.304693
F	-0.100891	-0.482745	-0.862374
F	-1.862207	-1.557082	0.123922
F	-2.232676	0.221132	-1.283692

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.015000
O1	H2	1.085391
O1	H3	1.017318
H4	O11	0.984035
O5	H6	0.966867
O5	H9	0.960253
O7	H10	0.958765
O7	B22	1.459942
O11	H12	0.985720
O13	H14	0.968668
O13	H15	0.959143
O16	H18	0.958556
O16	H17	0.987665
O19	H21	0.959415
O19	H20	0.965620
B22	F25	1.399700
B22	F23	1.409879
B22	F24	1.404077

Total SCF energy

	Value	Units
Total Energy	-857.97765829	Eh
Nuclear Repulsion	816.45305593	Eh
Electronic Energy	-1674.43071422	Eh
One Electron Energy	-2816.69049244	Eh
Two Electron Energy	1142.25977823	Eh
Potential Energy	-1710.79358137	Eh
Kinetic Energy	852.81592309	Eh
Virial Ratio	2.00605258

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.12243	-13.15515	-0.03272
y	4.55620	-3.94781	0.60839
z	4.71164	-4.42900	0.28264
μ [Debye]			1.70715

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97765829	Eh
Dispersion correction	-0.01000339	Eh
Final Single Point Energy	-857.89938703	Eh
Nuclear Repulsion	816.45305593	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.079694	1.423847	1.365930
H	1.591390	0.480596	1.526952
H	1.374665	1.865722	0.498470
H	2.401126	-1.150572	0.894267
O	-0.368105	2.093036	-2.618702
H	-1.110007	1.651779	-2.183569
O	-1.252277	0.609618	0.821979
H	0.105060	1.179010	1.221377
H	-0.043160	1.437762	-3.240921
H	-2.089158	0.978908	1.108936
O	2.102635	-0.762568	1.747731
H	1.357543	-1.346326	2.022830
O	-0.064355	-2.339520	2.219630
H	-0.677900	-2.195745	1.483997
H	-0.564059	-2.109041	3.005052
O	1.631136	2.527636	-0.867965
H	0.898586	2.360771	-1.509042
H	1.758657	3.477694	-0.845596
O	2.378556	-1.872033	-0.713997
H	1.540367	-1.488658	-1.001872
H	2.222462	-2.817325	-0.664869
B	-1.385060	-0.309032	-0.305204
F	-0.102847	-0.483899	-0.864480
F	-1.863343	-1.557372	0.124246
F	-2.234989	0.221115	-1.282760

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.015260
O1	H2	1.085119
O1	H3	1.017226
H4	O11	0.983893
O5	H6	0.966678
O5	H9	0.960276
O7	H10	0.958691
O7	B22	1.460168
O11	H12	0.985705
O13	H14	0.968641
O13	H15	0.959016
O16	H18	0.958839
O16	H17	0.987650
O19	H21	0.959352
O19	H20	0.965613
B22	F25	1.399661
B22	F23	1.409765
B22	F24	1.404113

Total SCF energy

	Value	Units
Total Energy	-857.97761989	Eh
Nuclear Repulsion	816.34007500	Eh
Electronic Energy	-1674.31769489	Eh
One Electron Energy	-2816.46453206	Eh
Two Electron Energy	1142.14683718	Eh
Potential Energy	-1710.79356678	Eh
Kinetic Energy	852.81594689	Eh
Virial Ratio	2.00605251

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13663	-13.16664	-0.03001
y	4.56099	-3.95125	0.60974
z	4.71342	-4.43307	0.28035
μ [Debye]			1.70751

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97761989	Eh
Dispersion correction	-0.01000064	Eh
Final Single Point Energy	-857.89939156	Eh
Nuclear Repulsion	816.340075	Eh

JOB |

Atomic coordinates [Å]

25
/7H2O/7H2O-BF3/gas CONF107_orca
O	1.079694	1.423847	1.365930
H	1.591390	0.480596	1.526952
H	1.374665	1.865722	0.498470
H	2.401126	-1.150572	0.894267
O	-0.368105	2.093036	-2.618702
H	-1.110007	1.651779	-2.183569
O	-1.252277	0.609618	0.821979
H	0.105060	1.179010	1.221377
H	-0.043160	1.437762	-3.240921
H	-2.089158	0.978908	1.108936
O	2.102635	-0.762568	1.747731
H	1.357543	-1.346326	2.022830
O	-0.064355	-2.339520	2.219630
H	-0.677900	-2.195745	1.483997
H	-0.564059	-2.109041	3.005052
O	1.631136	2.527636	-0.867965
H	0.898586	2.360771	-1.509042
H	1.758657	3.477694	-0.845596
O	2.378556	-1.872033	-0.713997
H	1.540367	-1.488658	-1.001872
H	2.222462	-2.817325	-0.664869
B	-1.385060	-0.309032	-0.305204
F	-0.102847	-0.483899	-0.864480
F	-1.863343	-1.557372	0.124246
F	-2.234989	0.221115	-1.282760

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	H8	1.015260
O1	H2	1.085119
O1	H3	1.017226
H4	O11	0.983893
O5	H6	0.966678
O5	H9	0.960276
O7	H10	0.958691
O7	B22	1.460168
O11	H12	0.985705
O13	H14	0.968641
O13	H15	0.959016
O16	H18	0.958839
O16	H17	0.987650
O19	H21	0.959352
O19	H20	0.965613
B22	F25	1.399661
B22	F23	1.409765
B22	F24	1.404113

Total SCF energy

	Value	Units
Total Energy	-857.97762187	Eh
Nuclear Repulsion	816.34007500	Eh
Electronic Energy	-1674.31769687	Eh
One Electron Energy	-2816.46468184	Eh
Two Electron Energy	1142.14698497	Eh
Potential Energy	-1710.79366748	Eh
Kinetic Energy	852.81604561	Eh
Virial Ratio	2.00605239

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	13.13663	-13.16670	-0.03007
y	4.56099	-3.95125	0.60974
z	4.71342	-4.43304	0.28038
μ [Debye]			1.70756

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-857.97762187	Eh
Dispersion correction	-0.01000064	Eh
Final Single Point Energy	-857.89939354	Eh
Nuclear Repulsion	816.340075	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